Molecular Weight:   | 182.08 |
Volume:   | 196.614 |
LogP:   | 2.788 |
LogD:   | 2.722 |
LogS:   | -2.545 |
# Rotatable Bonds:   | 0 |
TPSA:   | 28.68 |
# H-Bond Aceptor:   | 2 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 2 |
QED Drug-Likeness Score:   | 0.568 |
Synthetic Accessibility Score:   | 2.017 |
Fsp3:   | 0.083 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.727 |
MDCK Permeability:   | 2.150949148926884e-05 |
Pgp-inhibitor:   | 0.005 |
Pgp-substrate:   | 0.005 |
Human Intestinal Absorption (HIA):   | 0.005 |
20% Bioavailability (F20%):   | 0.757 |
30% Bioavailability (F30%):   | 0.278 |
Blood-Brain-Barrier Penetration (BBB):   | 0.937 |
Plasma Protein Binding (PPB):   | 86.16175079345703% |
Volume Distribution (VD):   | 1.43 |
Pgp-substrate:   | 9.756901741027832% |
CYP1A2-inhibitor:   | 0.989 |
CYP1A2-substrate:   | 0.944 |
CYP2C19-inhibitor:   | 0.6 |
CYP2C19-substrate:   | 0.632 |
CYP2C9-inhibitor:   | 0.172 |
CYP2C9-substrate:   | 0.839 |
CYP2D6-inhibitor:   | 0.797 |
CYP2D6-substrate:   | 0.886 |
CYP3A4-inhibitor:   | 0.584 |
CYP3A4-substrate:   | 0.39 |
Clearance (CL):   | 4.281 |
Half-life (T1/2):   | 0.416 |
hERG Blockers:   | 0.03 |
Human Hepatotoxicity (H-HT):   | 0.858 |
Drug-inuced Liver Injury (DILI):   | 0.938 |
AMES Toxicity:   | 0.813 |
Rat Oral Acute Toxicity:   | 0.953 |
Maximum Recommended Daily Dose:   | 0.828 |
Skin Sensitization:   | 0.662 |
Carcinogencity:   | 0.494 |
Eye Corrosion:   | 0.061 |
Eye Irritation:   | 0.979 |
Respiratory Toxicity:   | 0.988 |
Natural Product ID:   | NPC179787 |
Common Name*:   | Harman |
IUPAC Name:   | 1-methyl-9H-pyrido[3,4-b]indole |
Synonyms:   | harman; Harmane |
Standard InCHIKey:   | PSFDQSOCUJVVGF-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 |
SMILES:   | Cc1c2c(ccn1)c1ccccc1[nH]2 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL12014 |
PubChem CID:   |
5281404 |
Chemical Classification**:   |
|
*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO13456 | Symplocos racemosa | Species | Symplocaceae | Eukaryota | n.a. | stem | n.a. | DOI[10.1016/j.phytol.2008.02.001] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10869194] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[11141122] |
NPO30753 | Symplocos setchuensis | Species | Symplocaceae | Eukaryota | n.a. | stem | n.a. |
PMID[11473435] |
NPO30753 | Symplocos setchuensis | Species | Symplocaceae | Eukaryota | stems | n.a. | n.a. |
PMID[11473435] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[12932131] |
NPO25302 | Viola philippica | Species | Violaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14519932] |
NPO13608 | Plumbago zeylanica | Species | Plumbaginaceae | Eukaryota | n.a. | root | n.a. |
PMID[16078700] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[16417304] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | roots | n.a. | n.a. |
PMID[16989524] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | branch | n.a. |
PMID[17202693] |
NPO2833 | Cribricellina cribraria | Species | Catenicellidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1791472] |
NPO25419 | Pterocella vesiculosa | Species | n.a. | n.a. | n.a. | Alderman Islands off the North Island of New Zealand | n.a. |
PMID[18052329] |
NPO25419 | Pterocella vesiculosa | Species | n.a. | n.a. | n.a. | New Zealand | n.a. |
PMID[18052329] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[18588343] |
NPO25419 | Pterocella vesiculosa | Species | n.a. | n.a. | n.a. | New Zealand | n.a. |
PMID[19220033] |
NPO25419 | Pterocella vesiculosa | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[19220033] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19331340] |
NPO10540 | Passiflora incarnata | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2026709] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20460582] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21608987] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[22863942] |
NPO13608 | Plumbago zeylanica | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23848163] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[24042007] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[25172746] |
NPO28287 | Magnaporthe oryzae | Species | Magnaporthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26258762] |
NPO22126 | Penicillium funiculosum | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27359163] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27700077] |
NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[28128938] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28225280] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31789520] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31804070] |
NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6736972] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8910532] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | Bark | n.a. | n.a. | Database[FooDB] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | Fruit Juice | n.a. | n.a. | Database[FooDB] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Pericarp | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Resin, Exudate, Sap | n.a. | n.a. | Database[FooDB] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | Tissue Culture | n.a. | n.a. | Database[FooDB] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO20369 | Uncaria canescens | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9077 | Uncaria lanosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10540 | Passiflora incarnata | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16405 | Uncaria nervosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13608 | Plumbago zeylanica | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7952 | Commelina communis | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4763 | Uncaria elliptica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17761 | Ophiorrhiza japonica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27458 | Uncaria acida | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13456 | Symplocos racemosa | Species | Symplocaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9455 | Uncaria orientalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1898 | Uncaria barbata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1034 | Ophiorrhiza liukiuensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3808 | Elaeagnus angustifolia | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10815 | Uncaria borneensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10088 | Uncaria attenuata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20945 | Uncaria callophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18714 | Rauvolfia verticillata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15308 | Stigma croci | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO10540 | Passiflora incarnata | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9077 | Uncaria lanosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1034 | Ophiorrhiza liukiuensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18714 | Rauvolfia verticillata | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15308 | Stigma croci | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1603 | Monostroma nitidum | Species | Monostromataceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7952 | Commelina communis | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1898 | Uncaria barbata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17761 | Ophiorrhiza japonica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27458 | Uncaria acida | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4763 | Uncaria elliptica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20945 | Uncaria callophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10815 | Uncaria borneensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3808 | Elaeagnus angustifolia | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20369 | Uncaria canescens | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9455 | Uncaria orientalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10088 | Uncaria attenuata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16405 | Uncaria nervosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13456 | Symplocos racemosa | Species | Symplocaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13608 | Plumbago zeylanica | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25302 | Viola philippica | Species | Violaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3808 | Elaeagnus angustifolia | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16419 | Rumex chalepensis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25302 | Viola philippica | Species | Violaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7952 | Commelina communis | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1603 | Monostroma nitidum | Species | Monostromataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17761 | Ophiorrhiza japonica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10334 | Andropogon polyneuros | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9455 | Uncaria orientalis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19160 | Klasea quinquefolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10540 | Passiflora incarnata | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7952 | Commelina communis | Species | Commelinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10499 | Haplopappus paucidentatus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13456 | Symplocos racemosa | Species | Symplocaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4763 | Uncaria elliptica | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10088 | Uncaria attenuata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6773 | Bryoria implexa | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9077 | Uncaria lanosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14694 | Sickingia williamsii | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25419 | Pterocella vesiculosa | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16405 | Uncaria nervosa | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20369 | Uncaria canescens | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25302 | Viola philippica | Species | Violaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO318 | Glycosmis trichanthera | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2833 | Cribricellina cribraria | Species | Catenicellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4468 | Cuspidaria pterocarpa | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1034 | Ophiorrhiza liukiuensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10315 | Cestrum parqui | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20945 | Uncaria callophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13608 | Plumbago zeylanica | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10856 | Passiflora edulis | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3254 | Fusarium caucasicum | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7395 | Tribulus terrestris | Species | Zygophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27458 | Uncaria acida | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9282 | Stereocaulon colensoi | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11596 | Lomatia ilicifolia | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22126 | Penicillium funiculosum | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16501 | Capsicum annuum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28287 | Magnaporthe oryzae | Species | Magnaporthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3808 | Elaeagnus angustifolia | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2296 | Agaricus arvensis | Species | Agaricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6849 | Lomatia arborescens | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO907 | Dictyostelium purpureum | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16391 | Protea neriifolia | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16419 | Rumex chalepensis | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3641 | Polyporus tuberaster | Species | Polyporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15095 | Hippophae rhamnoides | Species | Elaeagnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4567 | Senecio chrysocoma | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10815 | Uncaria borneensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Ki | = | 86000.0 | nM | PMID[474655] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 8.9 | ug ml-1 | PMID[474657] |
NPT81 | Cell Line | A549 | Homo sapiens | ED50 | = | 9.3 | ug ml-1 | PMID[474657] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | ED50 | = | 8.0 | ug ml-1 | PMID[474657] |
NPT83 | Cell Line | MCF7 | Homo sapiens | ED50 | = | 19.0 | ug ml-1 | PMID[474657] |
NPT309 | Cell Line | 1A9 | Homo sapiens | ED50 | = | 6.1 | ug ml-1 | PMID[474657] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[474657] |
NPT1535 | Cell Line | U-87 MG | Homo sapiens | ED50 | = | 19.0 | ug ml-1 | PMID[474657] |
NPT2192 | Cell Line | HEL | Homo sapiens | ED50 | = | 9.8 | ug ml-1 | PMID[474657] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 16.5 | ug ml-1 | PMID[474657] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 17.5 | ug ml-1 | PMID[474657] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | = | 15.0 | ug ml-1 | PMID[474657] |
NPT3240 | Individual Protein | Cyclin-dependent kinase 5 | Homo sapiens | Inhibition | = | 65.0 | % | PMID[474660] |
NPT1371 | Individual Protein | Cyclin-dependent kinase 2 | Homo sapiens | Inhibition | = | 47.0 | % | PMID[474660] |
NPT759 | Cell Line | H9 | Homo sapiens | IC50 | = | 111500.0 | nM | PMID[474663] |
NPT168 | Cell Line | P388 | Mus musculus | IC50 | = | 25.0 | ug.mL-1 | PMID[474665] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 115000.0 | nM | PMID[474667] |
NPT181 | Cell Line | Bel-7402 | Homo sapiens | IC50 | = | 151000.0 | nM | PMID[474667] |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | = | 186000.0 | nM | PMID[474667] |
NPT547 | Cell Line | BGC-823 | Homo sapiens | IC50 | = | 215000.0 | nM | PMID[474667] |
NPT168 | Cell Line | P388 | Mus musculus | IC50 | > | 12.5 | ug.mL-1 | PMID[474669] |
NPT3107 | Individual Protein | Rho-associated protein kinase 2 | Homo sapiens | Activity | = | 104.0 | % | PMID[474670] |
NPT1616 | Individual Protein | MAP kinase p38 beta | Homo sapiens | Activity | = | 90.0 | % | PMID[474670] |
NPT1614 | Individual Protein | MAP kinase p38 delta | Homo sapiens | Activity | = | 90.0 | % | PMID[474670] |
NPT1615 | Individual Protein | MAP kinase p38 gamma | Homo sapiens | Activity | = | 97.0 | % | PMID[474670] |
NPT1695 | Individual Protein | Serine/threonine-protein kinase PAK 4 | Homo sapiens | Activity | = | 103.0 | % | PMID[474670] |
NPT1696 | Individual Protein | Serine/threonine-protein kinase PAK7 | Homo sapiens | Activity | = | 97.0 | % | PMID[474670] |
NPT1697 | Individual Protein | Serine/threonine-protein kinase PAK6 | Homo sapiens | Activity | = | 105.0 | % | PMID[474670] |
NPT1699 | Individual Protein | 3-phosphoinositide dependent protein kinase-1 | Homo sapiens | Activity | = | 90.0 | % | PMID[474670] |
NPT1265 | Individual Protein | Serine/threonine-protein kinase PIM1 | Homo sapiens | Activity | = | 94.0 | % | PMID[474670] |
NPT1700 | Individual Protein | Serine/threonine-protein kinase PIM2 | Homo sapiens | Activity | = | 85.0 | % | PMID[474670] |
NPT1701 | Individual Protein | Serine/threonine-protein kinase PIM3 | Homo sapiens | Activity | = | 80.0 | % | PMID[474670] |
NPT1703 | Individual Protein | cAMP-dependent protein kinase alpha-catalytic subunit | Homo sapiens | Activity | = | 95.0 | % | PMID[474670] |
NPT1430 | Individual Protein | Serine/threonine-protein kinase AKT2 | Homo sapiens | Activity | = | 91.0 | % | PMID[474670] |
NPT182 | Individual Protein | Protein kinase C alpha | Homo sapiens | Activity | = | 90.0 | % | PMID[474670] |
NPT3455 | Individual Protein | Protein kinase C zeta | Homo sapiens | Activity | = | 89.0 | % | PMID[474670] |
NPT3291 | Individual Protein | Serine/threonine-protein kinase SRPK1 | Homo sapiens | Activity | = | 81.0 | % | PMID[474670] |
NPT3106 | Individual Protein | Ribosomal protein S6 kinase alpha 1 | Homo sapiens | Activity | = | 98.0 | % | PMID[474670] |
NPT1705 | Individual Protein | Ribosomal protein S6 kinase alpha 3 | Homo sapiens | Activity | = | 94.0 | % | PMID[474670] |
NPT1611 | Individual Protein | Ribosomal protein S6 kinase 1 | Homo sapiens | Activity | = | 94.0 | % | PMID[474670] |
NPT1448 | Individual Protein | Serine/threonine-protein kinase Sgk1 | Homo sapiens | Activity | = | 86.0 | % | PMID[474670] |
NPT2626 | Individual Protein | Myosin light chain kinase, smooth muscle | Homo sapiens | Activity | = | 100.0 | % | PMID[474670] |
NPT3813 | Individual Protein | Tyrosine-protein kinase SRC | Gallus gallus | Activity | = | 83.0 | % | PMID[474670] |
NPT1433 | Individual Protein | Serine/threonine-protein kinase Aurora-B | Homo sapiens | Activity | = | 106.0 | % | PMID[474670] |
NPT3206 | Individual Protein | Serine/threonine-protein kinase Aurora-C | Homo sapiens | Activity | = | 87.0 | % | PMID[474670] |
NPT3344 | Individual Protein | BR serine/threonine-protein kinase 2 | Homo sapiens | Activity | = | 101.0 | % | PMID[474670] |
NPT3232 | Individual Protein | CaM kinase I alpha | Homo sapiens | Activity | = | 91.0 | % | PMID[474670] |
NPT3248 | Individual Protein | CaM-kinase kinase alpha | Homo sapiens | Activity | = | 86.0 | % | PMID[474670] |
NPT1678 | Individual Protein | CaM-kinase kinase beta | Homo sapiens | Activity | = | 93.0 | % | PMID[474670] |
NPT1608 | Individual Protein | Serine/threonine-protein kinase Chk1 | Homo sapiens | Activity | = | 99.0 | % | PMID[474670] |
NPT1680 | Individual Protein | Serine/threonine-protein kinase Chk2 | Homo sapiens | Activity | = | 92.0 | % | PMID[474670] |
NPT3266 | Individual Protein | Casein kinase I delta | Homo sapiens | Activity | = | 99.0 | % | PMID[474670] |
NPT3113 | Individual Protein | Tyrosine-protein kinase CSK | Homo sapiens | Activity | = | 81.0 | % | PMID[474670] |
NPT3114 | Individual Protein | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | Homo sapiens | Activity | = | 44.0 | % | PMID[474670] |
NPT3399 | Individual Protein | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | Homo sapiens | Activity | = | 83.0 | % | PMID[474670] |
NPT3460 | Individual Protein | Dual-specificity tyrosine-phosphorylation regulated kinase 3 | Homo sapiens | Activity | = | 72.0 | % | PMID[474670] |
NPT1344 | Individual Protein | Serine/threonine-protein kinase EEF2K | Homo sapiens | Activity | = | 101.0 | % | PMID[474670] |
NPT281 | Individual Protein | MAP kinase ERK1 | Homo sapiens | Activity | = | 107.0 | % | PMID[474670] |
NPT282 | Individual Protein | MAP kinase ERK2 | Homo sapiens | Activity | = | 95.0 | % | PMID[474670] |
NPT3363 | Individual Protein | Mitogen-activated protein kinase 15 | Homo sapiens | Activity | = | 70.0 | % | PMID[474670] |
NPT3331 | Individual Protein | Serine/threonine-protein kinase MST2 | Homo sapiens | Activity | = | 81.0 | % | PMID[474670] |
NPT1658 | Individual Protein | Serine/threonine-protein kinase NEK2 | Homo sapiens | Activity | = | 79.0 | % | PMID[474670] |
NPT1657 | Individual Protein | Serine/threonine-protein kinase NEK6 | Homo sapiens | Activity | = | 90.0 | % | PMID[474670] |
NPT3284 | Individual Protein | Serine/threonine-protein kinase NEK7 | Homo sapiens | Activity | = | 105.0 | % | PMID[474670] |
NPT283 | Individual Protein | MAP kinase p38 alpha | Homo sapiens | Activity | = | 74.0 | % | PMID[474670] |
NPT591 | Individual Protein | Glycogen synthase kinase-3 beta | Homo sapiens | Activity | = | 108.0 | % | PMID[474670] |
NPT3432 | Individual Protein | Homeodomain-interacting protein kinase 2 | Homo sapiens | Activity | = | 104.0 | % | PMID[474670] |
NPT3409 | Individual Protein | Homeodomain-interacting protein kinase 3 | Homo sapiens | Activity | = | 104.0 | % | PMID[474670] |
NPT1426 | Individual Protein | c-Jun N-terminal kinase 1 | Homo sapiens | Activity | = | 92.0 | % | PMID[474670] |
NPT1427 | Individual Protein | c-Jun N-terminal kinase 2 | Homo sapiens | Activity | = | 84.0 | % | PMID[474670] |
NPT3207 | Individual Protein | c-Jun N-terminal kinase 3 | Homo sapiens | Activity | = | 89.0 | % | PMID[474670] |
NPT3815 | Individual Protein | Tyrosine-protein kinase LCK | Mus musculus | Activity | = | 93.0 | % | PMID[474670] |
NPT1441 | Individual Protein | MAP kinase-activated protein kinase 2 | Homo sapiens | Activity | = | 109.0 | % | PMID[474670] |
NPT3461 | Individual Protein | MAP kinase-activated protein kinase 3 | Homo sapiens | Activity | = | 104.0 | % | PMID[474670] |
NPT3280 | Individual Protein | Serine/threonine-protein kinase c-TAK1 | Homo sapiens | Activity | = | 128.0 | % | PMID[474670] |
NPT3282 | Individual Protein | Maternal embryonic leucine zipper kinase | Homo sapiens | Activity | = | 82.0 | % | PMID[474670] |
NPT491 | Individual Protein | Dual specificity mitogen-activated protein kinase kinase 1 | Homo sapiens | Activity | = | 90.0 | % | PMID[474670] |
NPT3283 | Individual Protein | MAP kinase-interacting serine/threonine-protein kinase MNK1 | Homo sapiens | Activity | = | 82.0 | % | PMID[474670] |
NPT3213 | Individual Protein | MAP kinase signal-integrating kinase 2 | Homo sapiens | Activity | = | 112.0 | % | PMID[474670] |
NPT1613 | Individual Protein | Ribosomal protein S6 kinase alpha 5 | Homo sapiens | Activity | = | 91.0 | % | PMID[474670] |
NPT3364 | Individual Protein | Protein kinase C mu | Homo sapiens | Activity | = | 88.0 | % | PMID[474670] |
NPT1612 | Individual Protein | MAP kinase-activated protein kinase 5 | Homo sapiens | Activity | = | 84.0 | % | PMID[474670] |
NPT3357 | Individual Protein | Protein kinase N2 | Homo sapiens | Activity | = | 85.0 | % | PMID[474670] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | IC50 | = | 121000.0 | nM | PMID[474671] |
NPT163 | Individual Protein | Nuclear factor NF-kappa-B p105 subunit | Homo sapiens | Potency | = | 1995.3 | nM | PMID[474676] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 25118.9 | nM | PMID[474676] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 15848.9 | nM | PMID[474677] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474676] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474675] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 7943.3 | nM | PMID[474677] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 22387.2 | nM | PMID[474679] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 28183.8 | nM | PMID[474678] |
NPT442 | Individual Protein | Ferritin light chain | Equus caballus | Potency | = | 39810.7 | nM | PMID[474678] |
NPT210 | Individual Protein | Thyroid stimulating hormone receptor | Homo sapiens | Potency | = | 25118.9 | nM | PMID[474676] |
NPT442 | Individual Protein | Ferritin light chain | Equus caballus | Potency | = | 11220.2 | nM | PMID[474677] |
NPT442 | Individual Protein | Ferritin light chain | Equus caballus | Potency | = | 19952.6 | nM | PMID[474681] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 562.3 | nM | PMID[474678] |
NPT282 | Individual Protein | MAP kinase ERK2 | Homo sapiens | Potency | = | 100000.0 | nM | PMID[474676] |
NPT150 | Individual Protein | Anthrax lethal factor | Bacillus anthracis | Potency | = | 1995.3 | nM | PMID[474676] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | = | 35481.3 | nM | PMID[474678] |
NPT58 | Individual Protein | Bloom syndrome protein | Homo sapiens | Potency | = | 19952.6 | nM | PMID[474678] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474678] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 35481.3 | nM | PMID[474676] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 28183.8 | nM | PMID[474679] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 12589.3 | nM | PMID[474677] |
NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 22387.2 | nM | PMID[474675] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474682] |
NPT1416 | Individual Protein | Neuropeptide S receptor | Homo sapiens | Potency | = | 5011.9 | nM | PMID[474678] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Potency | = | 10000.0 | nM | PMID[474676] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474682] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Potency | = | 10000.0 | nM | PMID[474677] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 3981.1 | nM | PMID[474676] |
NPT62 | Individual Protein | 6-phospho-1-fructokinase | Trypanosoma brucei | Potency | n.a. | 756.9 | nM | PMID[474684] |
NPT1139 | Individual Protein | Arachidonate 15-lipoxygenase, type II | Homo sapiens | Potency | n.a. | 15848.9 | nM | PMID[474676] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 9196.2 | nM | PMID[474684] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | AC50 | = | 10000.0 | nM | PMID[474677] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | AC50 | = | 10000.0 | nM | PMID[474676] |
NPT208 | Individual Protein | Cytochrome P450 1A2 | Homo sapiens | AC50 | = | 1258.93 | nM | PMID[474677] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | AC50 | = | 3981.07 | nM | PMID[474676] |
NPT208 | Individual Protein | Cytochrome P450 1A2 | Homo sapiens | AC50 | = | 630.96 | nM | PMID[474676] |
NPT65 | Cell Line | HepG2 | Homo sapiens | Potency | n.a. | 2238.7 | nM | PMID[474681] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | IC50 | = | 20910.0 | nM | PMID[474688] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 83.19 | % | PMID[474688] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | Inhibition | = | 43.54 | % | PMID[474688] |
NPT5016 | Individual Protein | DNA repair and recombination protein RAD54-like | Homo sapiens | AC50 | n.a. | 58370.0 | nM | PMID[474681] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 23715.0 | nM | PMID[474686] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 20596.2 | nM | PMID[474690] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 26608.6 | nM | PMID[474691] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 25929.0 | nM | PMID[474690] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 14963.1 | nM | PMID[474686] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[474676] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 39810.7 | nM | PMID[474680] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 7079.5 | nM | PMID[474677] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 44668.4 | nM | PMID[474678] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 7.7 | % | PMID[474694] |
NPT3575 | Individual Protein | Chitinase | Onchocerca volvulus | IC50 | = | 7330.0 | nM | PMID[474695] |
NPT165 | Cell Line | HeLa | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[474696] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[474696] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[474696] |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[474697] |
NPT306 | Cell Line | PC-3 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[474697] |
NPT515 | Cell Line | SGC-7901 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[474697] |
NPT805 | Protein Complex | GABA-A receptor; anion channel | Rattus norvegicus | IC50 | = | 12387.97 | nM | PMID[474654] |
NPT805 | Protein Complex | GABA-A receptor; anion channel | Rattus norvegicus | Ki | = | 12400.0 | nM | PMID[474656] |
NPT805 | Protein Complex | GABA-A receptor; anion channel | Rattus norvegicus | IC50 | = | 12387.97 | nM | PMID[474658] |
NPT996 | Protein Complex | GABA-A receptor; anion channel | Homo sapiens | IC50 | = | 12302.69 | nM | PMID[474659] |
NPT805 | Protein Complex | GABA-A receptor; anion channel | Rattus norvegicus | IC50 | = | 12400.0 | nM | PMID[474661] |
NPT2 | Others | Unspecified | Activity | = | 27.0 | pg/microg/hr | PMID[474662] | |
NPT2 | Others | Unspecified | Activity | = | 20.0 | pg/microg/hr | PMID[474662] | |
NPT2 | Others | Unspecified | Activity | = | 37.0 | pg/microg/hr | PMID[474662] | |
NPT2 | Others | Unspecified | Ki | = | 36.0 | nM | PMID[474662] | |
NPT2 | Others | Unspecified | Ki | = | 54.0 | nM | PMID[474662] | |
NPT2 | Others | Unspecified | Ki | > | 12000.0 | nM | PMID[474662] | |
NPT24 | Organism | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | = | 10700.0 | nM | PMID[474663] |
NPT27 | Others | Unspecified | Ratio IC50/EC50 | = | 10.4 | n.a. | PMID[474663] | |
NPT2 | Others | Unspecified | IC50 | = | 12302.69 | nM | PMID[474664] | |
NPT19 | Organism | Escherichia coli | Escherichia coli | MIC | = | 60.0 | ug | PMID[474665] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MIC | = | 7.5 | ug | PMID[474665] |
NPT18 | Organism | Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | > | 60.0 | ug | PMID[474665] |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | = | 1.9 | ug | PMID[474665] |
NPT330 | Organism | Trichophyton mentagrophytes | Trichophyton mentagrophytes | MIC | = | 3.7 | ug | PMID[474665] |
NPT1223 | Organism | Amorphotheca resinae | Amorphotheca resinae | MIC | = | 15.0 | ug | PMID[474665] |
NPT991 | Individual Protein | Trypanothione reductase | Trypanosoma cruzi | Inhibition | = | 10.0 | % | PMID[474666] |
NPT2 | Others | Unspecified | IC50 | = | 12302.69 | nM | PMID[474668] | |
NPT330 | Organism | Trichophyton mentagrophytes | Trichophyton mentagrophytes | MID | = | 3.7 | ug ml-1 | PMID[474669] |
NPT20 | Organism | Candida albicans | Candida albicans | MID | = | 1.9 | ug ml-1 | PMID[474669] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MID | = | 7.5 | ug ml-1 | PMID[474669] |
NPT2 | Others | Unspecified | Activity | = | 102.0 | % | PMID[474670] | |
NPT728 | Individual Protein | Serine/threonine-protein kinase AKT | Homo sapiens | Activity | = | 104.0 | % | PMID[474670] |
NPT2 | Others | Unspecified | Activity | = | 112.0 | % | PMID[474670] | |
NPT3814 | Protein Complex | Cyclin-dependent kinase 2/cyclin A | Homo sapiens | Activity | = | 103.0 | % | PMID[474670] |
NPT1609 | Protein Complex | Casein kinase II | Homo sapiens | Activity | = | 85.0 | % | PMID[474670] |
NPT981 | Individual Protein | Inhibitor of nuclear factor kappa B kinase beta subunit | Homo sapiens | Activity | = | 76.0 | % | PMID[474670] |
NPT831 | Individual Protein | Serine/threonine-protein kinase PLK1 | Homo sapiens | Activity | = | 81.0 | % | PMID[474670] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 7100.0 | nM | PMID[474671] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 12100.0 | nM | PMID[474671] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 130000.0 | nM | PMID[474672] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 12589.25 | nM | PMID[474673] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 10000.0 | nM | PMID[474673] |
NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 39810.7 | nM | PMID[474675] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 11220.2 | nM | PMID[474678] |
NPT2 | Others | Unspecified | Potency | = | 12589.3 | nM | PMID[474678] | |
NPT2 | Others | Unspecified | Potency | = | 10000.0 | nM | PMID[474676] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 10000.0 | nM | PMID[474678] |
NPT791 | Individual Protein | Cruzipain | Trypanosoma cruzi | Potency | = | 25118.9 | nM | PMID[474676] |
NPT791 | Individual Protein | Cruzipain | Trypanosoma cruzi | Potency | = | 25118.9 | nM | PMID[474678] |
NPT791 | Individual Protein | Cruzipain | Trypanosoma cruzi | Potency | = | 39810.7 | nM | PMID[474675] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 28183.8 | nM | PMID[474676] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474675] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 25118.9 | nM | PMID[474680] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 11220.2 | nM | PMID[474677] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 28183.8 | nM | PMID[474678] |
NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 31622.8 | nM | PMID[474679] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 12589.3 | nM | PMID[474678] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 14125.4 | nM | PMID[474678] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Potency | = | 15848.9 | nM | PMID[474678] |
NPT791 | Individual Protein | Cruzipain | Trypanosoma cruzi | Potency | = | 39810.7 | nM | PMID[474676] |
NPT95 | Individual Protein | Muscarinic acetylcholine receptor M1 | Rattus norvegicus | Potency | = | 25118.9 | nM | PMID[474676] |
NPT2 | Others | Unspecified | Potency | = | 1000.0 | nM | PMID[474676] | |
NPT2 | Others | Unspecified | Potency | = | 3162.3 | nM | PMID[474675] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | EC50 | = | 14400.0 | nM | PMID[474683] |
NPT27 | Others | Unspecified | Ratio | > | 2.0 | n.a. | PMID[474683] | |
NPT27 | Others | Unspecified | TC50 | > | 40.0 | uM | PMID[474683] | |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 21192.3 | nM | PMID[474684] |
NPT2 | Others | Unspecified | Potency | n.a. | 16360.1 | nM | PMID[474684] | |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 22387.2 | nM | PMID[474684] |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 56234.1 | nM | PMID[474685] |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 100000.0 | nM | PMID[474686] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 100000.0 | nM | PMID[474681] |
NPT698 | Individual Protein | Regulator of G-protein signaling 4 | Homo sapiens | Potency | n.a. | 15003.0 | nM | PMID[474684] |
NPT2 | Others | Unspecified | Potency | n.a. | 2818.4 | nM | PMID[474678] | |
NPT2 | Others | Unspecified | Potency | n.a. | 19952.6 | nM | PMID[474681] | |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 79432.8 | nM | PMID[474686] |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 28183.8 | nM | PMID[474684] |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 19952.6 | nM | PMID[474681] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 130000.0 | nM | PMID[474687] |
NPT2 | Others | Unspecified | Potency | n.a. | 31622.8 | nM | PMID[474681] | |
NPT2 | Others | Unspecified | IC50 | = | 12302.69 | nM | PMID[474689] | |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 99.56 | % | PMID[474692] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 81.51 | % | PMID[474692] |
NPT2 | Others | Unspecified | Potency | n.a. | 15848.9 | nM | PMID[474686] | |
NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 270.0 | nM | PMID[474693] |
NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 19200.0 | nM | PMID[474693] |
NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | = | 19200.0 | nM | PMID[474693] |
NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | = | 270.0 | nM | PMID[474693] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 100000.0 | nM | PMID[474696] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -0.85 | % | PMID[474698] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 1000.0 | ug.mL-1 | PMID[474699] |
NPT1881 | Uncleic Acid | Calf thymus DNA | Bos taurus | Tm | = | 65.0 | degrees C | PMID[474700] |
NPT1881 | Uncleic Acid | Calf thymus DNA | Bos taurus | Delta Tm | = | 4.0 | degrees C | PMID[474700] |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 71.52 | % | PMID[474701] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 0.5 | % | PMID[474702] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[474703] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[474703] |
NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 19200.0 | nM | PMID[474704] |
☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC179787 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Natural Product ID |
---|---|---|
1.0 | High Similarity | NPC201380 |
0.9928 | High Similarity | NPC63545 |
0.9928 | High Similarity | NPC321911 |
0.9856 | High Similarity | NPC469811 |
0.958 | High Similarity | NPC325903 |
0.9517 | High Similarity | NPC236711 |
0.9286 | High Similarity | NPC115611 |
0.9257 | High Similarity | NPC122141 |
0.9257 | High Similarity | NPC470204 |
0.9209 | High Similarity | NPC84911 |
0.9195 | High Similarity | NPC470203 |
0.9137 | High Similarity | NPC96102 |
0.9137 | High Similarity | NPC29886 |
0.9137 | High Similarity | NPC261195 |
0.9133 | High Similarity | NPC317105 |
0.9078 | High Similarity | NPC73767 |
0.9078 | High Similarity | NPC110126 |
0.9073 | High Similarity | NPC274229 |
0.9071 | High Similarity | NPC105127 |
0.9065 | High Similarity | NPC198988 |
0.9034 | High Similarity | NPC470111 |
0.9014 | High Similarity | NPC469784 |
0.9014 | High Similarity | NPC469768 |
0.9014 | High Similarity | NPC469761 |
0.9014 | High Similarity | NPC469783 |
0.9014 | High Similarity | NPC469779 |
0.9014 | High Similarity | NPC469780 |
0.9014 | High Similarity | NPC469767 |
0.9 | High Similarity | NPC325252 |
0.8966 | High Similarity | NPC288838 |
0.8961 | High Similarity | NPC82331 |
0.8951 | High Similarity | NPC469766 |
0.8912 | High Similarity | NPC53947 |
0.8896 | High Similarity | NPC97343 |
0.8889 | High Similarity | NPC190296 |
0.8881 | High Similarity | NPC279081 |
0.8851 | High Similarity | NPC470233 |
0.8849 | High Similarity | NPC82295 |
0.879 | High Similarity | NPC474958 |
0.879 | High Similarity | NPC280852 |
0.8767 | High Similarity | NPC314372 |
0.875 | High Similarity | NPC215584 |
0.875 | High Similarity | NPC230002 |
0.875 | High Similarity | NPC284635 |
0.875 | High Similarity | NPC44773 |
0.8707 | High Similarity | NPC143872 |
0.8693 | High Similarity | NPC225018 |
0.8681 | High Similarity | NPC88097 |
0.8649 | High Similarity | NPC471957 |
0.8643 | High Similarity | NPC22079 |
0.8639 | High Similarity | NPC159856 |
0.8571 | High Similarity | NPC191415 |
0.8562 | High Similarity | NPC56765 |
0.8562 | High Similarity | NPC477591 |
0.8533 | High Similarity | NPC105818 |
0.8533 | High Similarity | NPC24678 |
0.8533 | High Similarity | NPC40070 |
0.8516 | High Similarity | NPC478184 |
0.8514 | High Similarity | NPC470440 |
0.8497 | Intermediate Similarity | NPC216643 |
0.8493 | Intermediate Similarity | NPC59084 |
0.8493 | Intermediate Similarity | NPC2949 |
0.8489 | Intermediate Similarity | NPC250361 |
0.8487 | Intermediate Similarity | NPC476219 |
0.8487 | Intermediate Similarity | NPC476297 |
0.8477 | Intermediate Similarity | NPC470823 |
0.8472 | Intermediate Similarity | NPC218268 |
0.8466 | Intermediate Similarity | NPC284678 |
0.8457 | Intermediate Similarity | NPC307191 |
0.8442 | Intermediate Similarity | NPC135141 |
0.8442 | Intermediate Similarity | NPC92796 |
0.8442 | Intermediate Similarity | NPC293487 |
0.844 | Intermediate Similarity | NPC473587 |
0.8435 | Intermediate Similarity | NPC473868 |
0.8435 | Intermediate Similarity | NPC63157 |
0.8421 | Intermediate Similarity | NPC469786 |
0.8421 | Intermediate Similarity | NPC469763 |
0.8421 | Intermediate Similarity | NPC469760 |
0.8421 | Intermediate Similarity | NPC469765 |
0.8421 | Intermediate Similarity | NPC25008 |
0.8421 | Intermediate Similarity | NPC259644 |
0.8421 | Intermediate Similarity | NPC73952 |
0.8421 | Intermediate Similarity | NPC141926 |
0.8421 | Intermediate Similarity | NPC200214 |
0.8414 | Intermediate Similarity | NPC314102 |
0.8414 | Intermediate Similarity | NPC251722 |
0.8406 | Intermediate Similarity | NPC46358 |
0.8405 | Intermediate Similarity | NPC102755 |
0.8405 | Intermediate Similarity | NPC48938 |
0.8397 | Intermediate Similarity | NPC90723 |
0.8397 | Intermediate Similarity | NPC478182 |
0.8389 | Intermediate Similarity | NPC204141 |
0.838 | Intermediate Similarity | NPC475428 |
0.8377 | Intermediate Similarity | NPC286427 |
0.8375 | Intermediate Similarity | NPC471579 |
0.8369 | Intermediate Similarity | NPC473762 |
0.8366 | Intermediate Similarity | NPC34844 |
0.8366 | Intermediate Similarity | NPC70922 |
0.8366 | Intermediate Similarity | NPC211572 |
0.8366 | Intermediate Similarity | NPC212376 |
0.8366 | Intermediate Similarity | NPC75540 |
0.8366 | Intermediate Similarity | NPC80597 |
0.8355 | Intermediate Similarity | NPC216713 |
0.8333 | Intermediate Similarity | NPC41174 |
0.8323 | Intermediate Similarity | NPC206819 |
0.8323 | Intermediate Similarity | NPC41257 |
0.8323 | Intermediate Similarity | NPC318065 |
0.8322 | Intermediate Similarity | NPC475450 |
0.8322 | Intermediate Similarity | NPC179365 |
0.8288 | Intermediate Similarity | NPC150259 |
0.8253 | Intermediate Similarity | NPC62749 |
0.8217 | Intermediate Similarity | NPC478185 |
0.8217 | Intermediate Similarity | NPC282231 |
0.8214 | Intermediate Similarity | NPC231536 |
0.8194 | Intermediate Similarity | NPC469785 |
0.8187 | Intermediate Similarity | NPC91895 |
0.8176 | Intermediate Similarity | NPC478183 |
0.8176 | Intermediate Similarity | NPC56233 |
0.8163 | Intermediate Similarity | NPC125746 |
0.8158 | Intermediate Similarity | NPC21605 |
0.8153 | Intermediate Similarity | NPC229173 |
0.8153 | Intermediate Similarity | NPC279918 |
0.8141 | Intermediate Similarity | NPC469762 |
0.8138 | Intermediate Similarity | NPC473930 |
0.8125 | Intermediate Similarity | NPC282398 |
0.8108 | Intermediate Similarity | NPC169433 |
0.8092 | Intermediate Similarity | NPC316069 |
0.8089 | Intermediate Similarity | NPC475990 |
0.8089 | Intermediate Similarity | NPC221786 |
0.8089 | Intermediate Similarity | NPC474880 |
0.8085 | Intermediate Similarity | NPC27740 |
0.8075 | Intermediate Similarity | NPC32534 |
0.8063 | Intermediate Similarity | NPC474561 |
0.8063 | Intermediate Similarity | NPC49954 |
0.8052 | Intermediate Similarity | NPC33421 |
0.805 | Intermediate Similarity | NPC311276 |
0.8043 | Intermediate Similarity | NPC91958 |
0.8038 | Intermediate Similarity | NPC131718 |
0.8037 | Intermediate Similarity | NPC317054 |
0.8024 | Intermediate Similarity | NPC108011 |
0.8013 | Intermediate Similarity | NPC20144 |
0.8012 | Intermediate Similarity | NPC63751 |
0.8012 | Intermediate Similarity | NPC324149 |
0.8 | Intermediate Similarity | NPC280864 |
0.8 | Intermediate Similarity | NPC17751 |
0.7975 | Intermediate Similarity | NPC230869 |
0.7975 | Intermediate Similarity | NPC477611 |
0.7965 | Intermediate Similarity | NPC326422 |
0.7963 | Intermediate Similarity | NPC194411 |
0.795 | Intermediate Similarity | NPC160105 |
0.795 | Intermediate Similarity | NPC54988 |
0.795 | Intermediate Similarity | NPC49217 |
0.7937 | Intermediate Similarity | NPC40779 |
0.7937 | Intermediate Similarity | NPC149265 |
0.7914 | Intermediate Similarity | NPC470498 |
0.7908 | Intermediate Similarity | NPC86288 |
0.7908 | Intermediate Similarity | NPC285731 |
0.7902 | Intermediate Similarity | NPC245244 |
0.7902 | Intermediate Similarity | NPC166424 |
0.7902 | Intermediate Similarity | NPC146373 |
0.7901 | Intermediate Similarity | NPC201700 |
0.7899 | Intermediate Similarity | NPC148140 |
0.7892 | Intermediate Similarity | NPC11126 |
0.7892 | Intermediate Similarity | NPC12649 |
0.7872 | Intermediate Similarity | NPC182570 |
0.7872 | Intermediate Similarity | NPC48564 |
0.7872 | Intermediate Similarity | NPC265605 |
0.7857 | Intermediate Similarity | NPC478186 |
0.7853 | Intermediate Similarity | NPC474897 |
0.7844 | Intermediate Similarity | NPC314919 |
0.7842 | Intermediate Similarity | NPC81561 |
0.7841 | Intermediate Similarity | NPC237414 |
0.7831 | Intermediate Similarity | NPC240088 |
0.7831 | Intermediate Similarity | NPC59269 |
0.7831 | Intermediate Similarity | NPC473380 |
0.7826 | Intermediate Similarity | NPC271797 |
0.7826 | Intermediate Similarity | NPC21174 |
0.7826 | Intermediate Similarity | NPC102423 |
0.7826 | Intermediate Similarity | NPC194640 |
0.7818 | Intermediate Similarity | NPC275305 |
0.7818 | Intermediate Similarity | NPC37423 |
0.7815 | Intermediate Similarity | NPC104483 |
0.7815 | Intermediate Similarity | NPC312092 |
0.7797 | Intermediate Similarity | NPC19872 |
0.7797 | Intermediate Similarity | NPC176538 |
0.7786 | Intermediate Similarity | NPC54102 |
0.7786 | Intermediate Similarity | NPC162689 |
0.7786 | Intermediate Similarity | NPC143603 |
0.7784 | Intermediate Similarity | NPC265710 |
0.7784 | Intermediate Similarity | NPC265576 |
0.7765 | Intermediate Similarity | NPC308931 |
0.7765 | Intermediate Similarity | NPC15102 |
0.7765 | Intermediate Similarity | NPC99939 |
0.7758 | Intermediate Similarity | NPC314603 |
0.7756 | Intermediate Similarity | NPC37548 |
0.7756 | Intermediate Similarity | NPC2272 |
0.7753 | Intermediate Similarity | NPC232727 |
0.774 | Intermediate Similarity | NPC476167 |
0.7738 | Intermediate Similarity | NPC24864 |
0.7738 | Intermediate Similarity | NPC16659 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC179787 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).
Similarity Score | Similarity Level | Drug ID | Developmental Stage |
---|---|---|---|
0.922 | High Similarity | NPD1722 | Approved |
0.9137 | High Similarity | NPD198 | Clinical (unspecified phase) |
0.9078 | High Similarity | NPD786 | Approved |
0.8919 | High Similarity | NPD2837 | Discontinued |
0.8716 | High Similarity | NPD3100 | Discontinued |
0.8716 | High Similarity | NPD4374 | Clinical (unspecified phase) |
0.8643 | High Similarity | NPD715 | Phase 3 |
0.8571 | High Similarity | NPD1853 | Clinical (unspecified phase) |
0.8533 | High Similarity | NPD2172 | Phase 1 |
0.8516 | High Similarity | NPD3323 | Discontinued |
0.8503 | High Similarity | NPD4637 | Clinical (unspecified phase) |
0.84 | Intermediate Similarity | NPD4547 | Phase 3 |
0.8378 | Intermediate Similarity | NPD2006 | Phase 2 |
0.8367 | Intermediate Similarity | NPD3943 | Clinical (unspecified phase) |
0.8344 | Intermediate Similarity | NPD2430 | Phase 2 |
0.8322 | Intermediate Similarity | NPD1918 | Clinical (unspecified phase) |
0.8298 | Intermediate Similarity | NPD992 | Clinical (unspecified phase) |
0.8298 | Intermediate Similarity | NPD991 | Phase 2 |
0.8252 | Intermediate Similarity | NPD3476 | Approved |
0.8252 | Intermediate Similarity | NPD3475 | Approved |
0.825 | Intermediate Similarity | NPD1567 | Clinical (unspecified phase) |
0.8247 | Intermediate Similarity | NPD976 | Approved |
0.8247 | Intermediate Similarity | NPD975 | Approved |
0.8247 | Intermediate Similarity | NPD977 | Approved |
0.8239 | Intermediate Similarity | NPD2641 | Approved |
0.8239 | Intermediate Similarity | NPD2640 | Approved |
0.8232 | Intermediate Similarity | NPD1895 | Discontinued |
0.8212 | Intermediate Similarity | NPD1683 | Approved |
0.8207 | Intermediate Similarity | NPD3385 | Approved |
0.82 | Intermediate Similarity | NPD5254 | Discontinued |
0.8171 | Intermediate Similarity | NPD6277 | Clinical (unspecified phase) |
0.8169 | Intermediate Similarity | NPD2119 | Approved |
0.8169 | Intermediate Similarity | NPD2118 | Approved |
0.816 | Intermediate Similarity | NPD4181 | Approved |
0.8153 | Intermediate Similarity | NPD1403 | Approved |
0.8153 | Intermediate Similarity | NPD1404 | Approved |
0.8141 | Intermediate Similarity | NPD1192 | Clinical (unspecified phase) |
0.8137 | Intermediate Similarity | NPD3609 | Approved |
0.8137 | Intermediate Similarity | NPD3610 | Approved |
0.8133 | Intermediate Similarity | NPD2007 | Clinical (unspecified phase) |
0.8041 | Intermediate Similarity | NPD1262 | Discovery |
0.8037 | Intermediate Similarity | NPD4128 | Approved |
0.8037 | Intermediate Similarity | NPD5065 | Approved |
0.8012 | Intermediate Similarity | NPD4649 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD4779 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD2390 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD5069 | Clinical (unspecified phase) |
0.7972 | Intermediate Similarity | NPD9583 | Approved |
0.7959 | Intermediate Similarity | NPD4030 | Approved |
0.7959 | Intermediate Similarity | NPD4029 | Approved |
0.7959 | Intermediate Similarity | NPD4028 | Approved |
0.795 | Intermediate Similarity | NPD2639 | Approved |
0.795 | Intermediate Similarity | NPD2642 | Approved |
0.7945 | Intermediate Similarity | NPD803 | Phase 1 |
0.7935 | Intermediate Similarity | NPD4463 | Approved |
0.7935 | Intermediate Similarity | NPD4462 | Approved |
0.7931 | Intermediate Similarity | NPD3654 | Approved |
0.7922 | Intermediate Similarity | NPD1661 | Suspended |
0.7901 | Intermediate Similarity | NPD2185 | Clinical (unspecified phase) |
0.7892 | Intermediate Similarity | NPD3341 | Clinical (unspecified phase) |
0.7875 | Intermediate Similarity | NPD2385 | Clinical (unspecified phase) |
0.7872 | Intermediate Similarity | NPD270 | Clinical (unspecified phase) |
0.7872 | Intermediate Similarity | NPD268 | Approved |
0.7872 | Intermediate Similarity | NPD271 | Approved |
0.787 | Intermediate Similarity | NPD6610 | Clinical (unspecified phase) |
0.7853 | Intermediate Similarity | NPD4184 | Clinical (unspecified phase) |
0.7852 | Intermediate Similarity | NPD1254 | Approved |
0.7852 | Intermediate Similarity | NPD1255 | Approved |
0.7852 | Intermediate Similarity | NPD1253 | Approved |
0.7852 | Intermediate Similarity | NPD1256 | Approved |
0.7848 | Intermediate Similarity | NPD473 | Clinical (unspecified phase) |
0.7848 | Intermediate Similarity | NPD2580 | Discontinued |
0.7844 | Intermediate Similarity | NPD6595 | Phase 3 |
0.784 | Intermediate Similarity | NPD1248 | Discontinued |
0.7838 | Intermediate Similarity | NPD3944 | Approved |
0.7838 | Intermediate Similarity | NPD3942 | Approved |
0.7832 | Intermediate Similarity | NPD9357 | Approved |
0.78 | Intermediate Similarity | NPD6554 | Approved |
0.78 | Intermediate Similarity | NPD45 | Approved |
0.7799 | Intermediate Similarity | NPD2865 | Clinical (unspecified phase) |
0.7791 | Intermediate Similarity | NPD2333 | Discontinued |
0.7785 | Intermediate Similarity | NPD2165 | Phase 1 |
0.7784 | Intermediate Similarity | NPD2930 | Clinical (unspecified phase) |
0.7778 | Intermediate Similarity | NPD1313 | Approved |
0.7778 | Intermediate Similarity | NPD2310 | Clinical (unspecified phase) |
0.7778 | Intermediate Similarity | NPD5744 | Clinical (unspecified phase) |
0.7771 | Intermediate Similarity | NPD4075 | Phase 2 |
0.775 | Intermediate Similarity | NPD5418 | Discontinued |
0.7746 | Intermediate Similarity | NPD9598 | Discontinued |
0.7744 | Intermediate Similarity | NPD5436 | Phase 1 |
0.7736 | Intermediate Similarity | NPD3115 | Approved |
0.7736 | Intermediate Similarity | NPD3112 | Approved |
0.7736 | Intermediate Similarity | NPD3114 | Approved |
0.7736 | Intermediate Similarity | NPD3113 | Approved |
0.7725 | Intermediate Similarity | NPD3506 | Approved |
0.7725 | Intermediate Similarity | NPD6203 | Clinical (unspecified phase) |
0.7725 | Intermediate Similarity | NPD3505 | Approved |
0.7719 | Intermediate Similarity | NPD4426 | Clinical (unspecified phase) |
0.7714 | Intermediate Similarity | NPD9392 | Approved |
0.7714 | Intermediate Similarity | NPD9396 | Approved |
0.7698 | Intermediate Similarity | NPD269 | Clinical (unspecified phase) |
0.7697 | Intermediate Similarity | NPD768 | Clinical (unspecified phase) |
0.7692 | Intermediate Similarity | NPD1708 | Approved |
0.7692 | Intermediate Similarity | NPD1707 | Approved |
0.7687 | Intermediate Similarity | NPD947 | Approved |
0.7679 | Intermediate Similarity | NPD4079 | Approved |
0.7679 | Intermediate Similarity | NPD4076 | Approved |
0.7674 | Intermediate Similarity | NPD5590 | Clinical (unspecified phase) |
0.7671 | Intermediate Similarity | NPD1598 | Discontinued |
0.7665 | Intermediate Similarity | NPD749 | Clinical (unspecified phase) |
0.7654 | Intermediate Similarity | NPD5315 | Discontinued |
0.7647 | Intermediate Similarity | NPD5728 | Clinical (unspecified phase) |
0.7647 | Intermediate Similarity | NPD1332 | Clinical (unspecified phase) |
0.7647 | Intermediate Similarity | NPD5105 | Approved |
0.7647 | Intermediate Similarity | NPD5106 | Approved |
0.7628 | Intermediate Similarity | NPD1528 | Clinical (unspecified phase) |
0.7619 | Intermediate Similarity | NPD7111 | Discontinued |
0.7619 | Intermediate Similarity | NPD2144 | Approved |
0.7616 | Intermediate Similarity | NPD2793 | Discontinued |
0.7616 | Intermediate Similarity | NPD3378 | Clinical (unspecified phase) |
0.7614 | Intermediate Similarity | NPD7619 | Phase 3 |
0.7614 | Intermediate Similarity | NPD7618 | Phase 3 |
0.7605 | Intermediate Similarity | NPD482 | Approved |
0.7586 | Intermediate Similarity | NPD5145 | Clinical (unspecified phase) |
0.7582 | Intermediate Similarity | NPD2068 | Approved |
0.7582 | Intermediate Similarity | NPD2071 | Approved |
0.7582 | Intermediate Similarity | NPD2072 | Approved |
0.7582 | Intermediate Similarity | NPD2073 | Approved |
0.7582 | Intermediate Similarity | NPD2070 | Approved |
0.7582 | Intermediate Similarity | NPD2074 | Approved |
0.7582 | Intermediate Similarity | NPD2069 | Approved |
0.7582 | Intermediate Similarity | NPD2075 | Approved |
0.7572 | Intermediate Similarity | NPD3486 | Clinical (unspecified phase) |
0.7572 | Intermediate Similarity | NPD3961 | Discontinued |
0.7571 | Intermediate Similarity | NPD6278 | Clinical (unspecified phase) |
0.7569 | Intermediate Similarity | NPD1561 | Phase 2 |
0.7558 | Intermediate Similarity | NPD1227 | Phase 2 |
0.7546 | Intermediate Similarity | NPD1015 | Phase 2 |
0.7546 | Intermediate Similarity | NPD1016 | Phase 2 |
0.7545 | Intermediate Similarity | NPD4112 | Clinical (unspecified phase) |
0.7529 | Intermediate Similarity | NPD8110 | Clinical (unspecified phase) |
0.7529 | Intermediate Similarity | NPD5962 | Phase 2 |
0.7528 | Intermediate Similarity | NPD2880 | Discontinued |
0.7516 | Intermediate Similarity | NPD2150 | Discontinued |
0.7516 | Intermediate Similarity | NPD7469 | Discontinued |
0.7516 | Intermediate Similarity | NPD2748 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD2478 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD6217 | Discontinued |
0.75 | Intermediate Similarity | NPD490 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD3607 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD6827 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD3038 | Discontinued |
0.7485 | Intermediate Similarity | NPD6828 | Phase 2 |
0.7472 | Intermediate Similarity | NPD2960 | Clinical (unspecified phase) |
0.7471 | Intermediate Similarity | NPD7394 | Phase 2 |
0.7471 | Intermediate Similarity | NPD8431 | Approved |
0.7468 | Intermediate Similarity | NPD4702 | Approved |
0.7468 | Intermediate Similarity | NPD4703 | Approved |
0.7458 | Intermediate Similarity | NPD3485 | Clinical (unspecified phase) |
0.7456 | Intermediate Similarity | NPD3348 | Phase 2 |
0.7455 | Intermediate Similarity | NPD2720 | Phase 1 |
0.7455 | Intermediate Similarity | NPD2719 | Clinical (unspecified phase) |
0.7455 | Intermediate Similarity | NPD509 | Phase 3 |
0.7455 | Intermediate Similarity | NPD1333 | Phase 3 |
0.7448 | Intermediate Similarity | NPD748 | Clinical (unspecified phase) |
0.7443 | Intermediate Similarity | NPD3419 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD4047 | Discontinued |
0.7427 | Intermediate Similarity | NPD1873 | Clinical (unspecified phase) |
0.7427 | Intermediate Similarity | NPD702 | Clinical (unspecified phase) |
0.7425 | Intermediate Similarity | NPD2875 | Clinical (unspecified phase) |
0.7418 | Intermediate Similarity | NPD3015 | Discontinued |
0.7414 | Intermediate Similarity | NPD4902 | Discontinued |
0.7407 | Intermediate Similarity | NPD2927 | Phase 3 |
0.7399 | Intermediate Similarity | NPD6178 | Phase 3 |
0.7399 | Intermediate Similarity | NPD4957 | Phase 2 |
0.7391 | Intermediate Similarity | NPD3339 | Approved |
0.7381 | Intermediate Similarity | NPD5934 | Clinical (unspecified phase) |
0.7378 | Intermediate Similarity | NPD6454 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD3835 | Phase 3 |
0.7375 | Intermediate Similarity | NPD1029 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD1030 | Approved |
0.7375 | Intermediate Similarity | NPD1027 | Approved |
0.7375 | Intermediate Similarity | NPD3833 | Phase 3 |
0.7368 | Intermediate Similarity | NPD1327 | Discontinued |
0.7363 | Intermediate Similarity | NPD4318 | Clinical (unspecified phase) |
0.7362 | Intermediate Similarity | NPD4326 | Phase 2 |
0.7353 | Intermediate Similarity | NPD2406 | Clinical (unspecified phase) |
0.7351 | Intermediate Similarity | NPD1251 | Discontinued |
0.7351 | Intermediate Similarity | NPD809 | Discontinued |
0.7341 | Intermediate Similarity | NPD2094 | Phase 2 |
0.7341 | Intermediate Similarity | NPD2092 | Phase 2 |
0.7341 | Intermediate Similarity | NPD2095 | Phase 2 |
0.7337 | Intermediate Similarity | NPD750 | Phase 2 |
0.7333 | Intermediate Similarity | NPD5462 | Discontinued |
0.7333 | Intermediate Similarity | NPD6771 | Discontinued |
0.732 | Intermediate Similarity | NPD4880 | Discontinued |
0.7314 | Intermediate Similarity | NPD706 | Phase 1 |
0.7312 | Intermediate Similarity | NPD5538 | Clinical (unspecified phase) |
0.7312 | Intermediate Similarity | NPD1183 | Approved |
0.7303 | Intermediate Similarity | NPD1995 | Approved |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.