Molecular Weight:   | 284.07 |
Volume:   | 282.482 |
LogP:   | 3.439 |
LogD:   | 2.677 |
LogS:   | -3.608 |
# Rotatable Bonds:   | 2 |
TPSA:   | 79.9 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.756 |
Synthetic Accessibility Score:   | 2.246 |
Fsp3:   | 0.062 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.88 |
MDCK Permeability:   | 1.5603654901497066e-05 |
Pgp-inhibitor:   | 0.974 |
Pgp-substrate:   | 0.488 |
Human Intestinal Absorption (HIA):   | 0.01 |
20% Bioavailability (F20%):   | 0.038 |
30% Bioavailability (F30%):   | 0.969 |
Blood-Brain-Barrier Penetration (BBB):   | 0.017 |
Plasma Protein Binding (PPB):   | 97.0635757446289% |
Volume Distribution (VD):   | 0.49 |
Pgp-substrate:   | 6.005441188812256% |
CYP1A2-inhibitor:   | 0.975 |
CYP1A2-substrate:   | 0.853 |
CYP2C19-inhibitor:   | 0.634 |
CYP2C19-substrate:   | 0.069 |
CYP2C9-inhibitor:   | 0.8 |
CYP2C9-substrate:   | 0.843 |
CYP2D6-inhibitor:   | 0.61 |
CYP2D6-substrate:   | 0.368 |
CYP3A4-inhibitor:   | 0.484 |
CYP3A4-substrate:   | 0.153 |
Clearance (CL):   | 2.6 |
Half-life (T1/2):   | 0.689 |
hERG Blockers:   | 0.067 |
Human Hepatotoxicity (H-HT):   | 0.058 |
Drug-inuced Liver Injury (DILI):   | 0.921 |
AMES Toxicity:   | 0.522 |
Rat Oral Acute Toxicity:   | 0.125 |
Maximum Recommended Daily Dose:   | 0.129 |
Skin Sensitization:   | 0.899 |
Carcinogencity:   | 0.248 |
Eye Corrosion:   | 0.005 |
Eye Irritation:   | 0.918 |
Respiratory Toxicity:   | 0.447 |
Natural Product ID:   | NPC293183 |
Common Name*:   | Oroxylin A |
IUPAC Name:   | 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | LKOJGSWUMISDOF-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3 |
SMILES:   | COc1c(O)cc2c(c1O)c(=O)cc(o2)c1ccccc1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL183513 |
PubChem CID:   |
5320315 |
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 |
---|---|---|---|---|---|---|---|---|
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[10579867] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | subterranean part | n.a. | n.a. |
PMID[11374949] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[11536386] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[11975496] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12713409] |
NPO14915 | Uvaria acuminata | Species | Annonaceae | Eukaryota | n.a. | root | n.a. |
PMID[14709883] |
NPO20111 | Anthemis auriculata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16643047] |
NPO20111 | Anthemis auriculata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19555121] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[19555121] |
NPO11748 | Eunicea knighti | Species | Plexauridae | Eukaryota | n.a. | Santa Marta Bay, Colombian Caribbean | 2007-MAY |
PMID[19778088] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19829679] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19948405] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[21087019] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22314230] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23521110] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23672042] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[24035341] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | aerial part | n.a. | n.a. |
PMID[25442304] |
NPO3428 | Undaria pinnatifida | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25749794] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | bark | n.a. |
PMID[26767291] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26767291] |
NPO17543 | Stizophyllum riparium | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3598599] |
NPO19198 | Kalmia latifolia | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[521818] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | kernel | n.a. |
PMID[7092570] |
NPO29667 | Scutellariae radix | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[9214730] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9834167] |
NPO20686 | Phyllostachys edulis | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3428 | Undaria pinnatifida | Species | Alariaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO20686 | Phyllostachys edulis | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO21524 | Scutellaria hypericifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19994 | Scutellaria viscidula | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3428 | Undaria pinnatifida | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1484 | Bupleurum scorzonerifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5431 | Scutellaria likiangensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19198 | Kalmia latifolia | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25459 | Scutellaria rehderiana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19498 | Caesalpinia tinctoria | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22077 | Dioscorea tokoro | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14915 | Uvaria acuminata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1484 | Bupleurum scorzonerifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19198 | Kalmia latifolia | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14915 | Uvaria acuminata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20686 | Phyllostachys edulis | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21524 | Scutellaria hypericifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3428 | Undaria pinnatifida | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25459 | Scutellaria rehderiana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22077 | Dioscorea tokoro | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5431 | Scutellaria likiangensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19994 | Scutellaria viscidula | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19498 | Caesalpinia tinctoria | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21524 | Scutellaria hypericifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5431 | Scutellaria likiangensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19994 | Scutellaria viscidula | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1484 | Bupleurum scorzonerifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO22077 | Dioscorea tokoro | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25459 | Scutellaria rehderiana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3428 | Undaria pinnatifida | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO31378 | Scutellaria balcalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19198 | Kalmia latifolia | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1484 | Bupleurum scorzonerifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16730 | Helichrysum lindleyi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5431 | Scutellaria likiangensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1020 | Petrosimonia monandra | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3428 | Undaria pinnatifida | Species | Alariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15658 | Utricularia vulgaris | Species | Lentibulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14915 | Uvaria acuminata | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19994 | Scutellaria viscidula | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22522 | Senecio speciosus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22077 | Dioscorea tokoro | Species | Dioscoreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25459 | Scutellaria rehderiana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24254 | Euphorbia sapinii | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19198 | Kalmia latifolia | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14992 | Prunus persica | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15454 | Vitex rotundifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14691.1 | Crambe hispanica subsp. abyssinica | Subspecies | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21524 | Scutellaria hypericifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13167 | Scutellaria amoena | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22720 | Kopsia hainanensis | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26084 | Vincetoxicum amplexicaule | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28877 | Scutellaria baicalensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3962 | Parinari campestris | Species | Chrysobalanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17543 | Stizophyllum riparium | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19498 | Caesalpinia tinctoria | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1484 | Bupleurum scorzonerifolium | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22340 | Medicosma cunninghamii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17023 | Cusparia macrocarpa | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9096 | Scutellaria lateriflora | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21928 | Clathrotropis brachypetala | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23030 | Dalbergia nigra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11748 | Eunicea knighti | Species | Plexauridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20686 | Phyllostachys edulis | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO178 | Citrus funadoko | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23145 | Andropogon jwarancusa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16610 | Chromodoris hamiltoni | Species | Chromodorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20111 | Anthemis auriculata | Species | Asteraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT91 | Cell Line | KB | Homo sapiens | IC50 | = | 31100.0 | nM | PMID[516648] |
NPT91 | Cell Line | KB | Homo sapiens | IC50 | = | 16100.0 | nM | PMID[516648] |
NPT5386 | Individual Protein | Cyclic AMP-responsive element-binding protein 1 | Homo sapiens | FC | = | 1.28 | n.a. | PMID[516648] |
NPT5386 | Individual Protein | Cyclic AMP-responsive element-binding protein 1 | Homo sapiens | AC50 | = | 2200.0 | nM | PMID[516648] |
NPT5386 | Individual Protein | Cyclic AMP-responsive element-binding protein 1 | Homo sapiens | FC | = | 2.61 | n.a. | PMID[516648] |
NPT3089 | Cell Line | SW1353 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[516649] |
NPT378 | Cell Line | NCI/ADR-RES | Homo sapiens | FC | = | 5.0 | n.a. | PMID[516651] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 22700.0 | nM | PMID[516652] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 33900.0 | nM | PMID[516652] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 16730.0 | nM | PMID[516653] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | Inhibition | = | 12.44 | % | PMID[516653] |
NPT270 | Individual Protein | Nitric oxide synthase, inducible | Mus musculus | Inhibition | = | 26.0 | % | PMID[516654] |
NPT1649 | Cell Line | MV4-11 | Homo sapiens | GI50 | = | 5590.0 | nM | PMID[516657] |
NPT1650 | Individual Protein | Tyrosine-protein kinase receptor FLT3 | Homo sapiens | IC50 | = | 1480.0 | nM | PMID[516657] |
NPT79 | Organism | Bacillus subtilis | Bacillus subtilis | MIC | n.a. | 50.0 | ug.mL-1 | PMID[516644] |
NPT1271 | Organism | Bacillus sp. | Bacillus sp. | MIC | n.a. | 25.0 | ug.mL-1 | PMID[516644] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | n.a. | 50.0 | ug.mL-1 | PMID[516644] |
NPT720 | Organism | Enterobacter aerogenes | Enterobacter aerogenes | MIC | n.a. | 50.0 | ug.mL-1 | PMID[516644] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | MIC | n.a. | 25.0 | ug.mL-1 | PMID[516644] |
NPT2 | Others | Unspecified | IC50 | = | 135390.0 | nM | PMID[516645] | |
NPT2 | Others | Unspecified | IC50 | = | 123770.0 | nM | PMID[516645] | |
NPT2 | Others | Unspecified | logKi | = | -0.051 | n.a. | PMID[516646] | |
NPT1644 | Protein Family | Trypsin | Homo sapiens | IC50 | = | 61000.0 | nM | PMID[516647] |
NPT2 | Others | Unspecified | AC50 | = | 4800.0 | nM | PMID[516648] | |
NPT2 | Others | Unspecified | FC | = | 4.12 | n.a. | PMID[516648] | |
NPT2 | Others | Unspecified | AC50 | = | 5000.0 | nM | PMID[516648] | |
NPT2 | Others | Unspecified | FC | = | 2.5 | n.a. | PMID[516648] | |
NPT74 | Individual Protein | Proto-oncogene c-JUN | Homo sapiens | FC | = | 1.27 | n.a. | PMID[516648] |
NPT74 | Individual Protein | Proto-oncogene c-JUN | Homo sapiens | FC | = | 1.41 | n.a. | PMID[516648] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 25500.0 | nM | PMID[516652] |
NPT1175 | Organism | Spodoptera litura | Spodoptera litura | ED50 | > | 10.0 | umol/cm2 | PMID[516655] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | GI50 | = | 40000.0 | nM | PMID[516657] |
☑ 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 NPC293183 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 | NPC71334 |
1.0 | High Similarity | NPC83508 |
1.0 | High Similarity | NPC120163 |
1.0 | High Similarity | NPC222830 |
1.0 | High Similarity | NPC188203 |
1.0 | High Similarity | NPC57030 |
1.0 | High Similarity | NPC256283 |
1.0 | High Similarity | NPC100887 |
1.0 | High Similarity | NPC156222 |
1.0 | High Similarity | NPC275722 |
1.0 | High Similarity | NPC275836 |
1.0 | High Similarity | NPC241498 |
1.0 | High Similarity | NPC187498 |
1.0 | High Similarity | NPC212678 |
1.0 | High Similarity | NPC162313 |
1.0 | High Similarity | NPC239128 |
1.0 | High Similarity | NPC131624 |
1.0 | High Similarity | NPC25270 |
1.0 | High Similarity | NPC198826 |
1.0 | High Similarity | NPC301323 |
0.9932 | High Similarity | NPC255350 |
0.9932 | High Similarity | NPC176775 |
0.9932 | High Similarity | NPC274327 |
0.9932 | High Similarity | NPC231018 |
0.9932 | High Similarity | NPC183878 |
0.9932 | High Similarity | NPC69394 |
0.9932 | High Similarity | NPC160951 |
0.9932 | High Similarity | NPC47781 |
0.9932 | High Similarity | NPC145379 |
0.9932 | High Similarity | NPC22519 |
0.9864 | High Similarity | NPC146165 |
0.9864 | High Similarity | NPC227325 |
0.9864 | High Similarity | NPC163780 |
0.9864 | High Similarity | NPC201136 |
0.9864 | High Similarity | NPC167815 |
0.9864 | High Similarity | NPC128863 |
0.9864 | High Similarity | NPC44079 |
0.9864 | High Similarity | NPC256612 |
0.9864 | High Similarity | NPC213622 |
0.9864 | High Similarity | NPC2476 |
0.9864 | High Similarity | NPC280339 |
0.9864 | High Similarity | NPC201451 |
0.9864 | High Similarity | NPC4455 |
0.9864 | High Similarity | NPC26227 |
0.9864 | High Similarity | NPC138360 |
0.9864 | High Similarity | NPC92659 |
0.9864 | High Similarity | NPC50715 |
0.9864 | High Similarity | NPC20830 |
0.9864 | High Similarity | NPC183597 |
0.9864 | High Similarity | NPC196439 |
0.9863 | High Similarity | NPC142540 |
0.9862 | High Similarity | NPC306821 |
0.9862 | High Similarity | NPC184136 |
0.9797 | High Similarity | NPC266960 |
0.9797 | High Similarity | NPC43243 |
0.9797 | High Similarity | NPC98661 |
0.9797 | High Similarity | NPC247017 |
0.9797 | High Similarity | NPC245546 |
0.9797 | High Similarity | NPC49824 |
0.9796 | High Similarity | NPC250822 |
0.9796 | High Similarity | NPC75279 |
0.9796 | High Similarity | NPC276409 |
0.9795 | High Similarity | NPC226973 |
0.9795 | High Similarity | NPC208043 |
0.9793 | High Similarity | NPC287101 |
0.9793 | High Similarity | NPC296197 |
0.9793 | High Similarity | NPC17286 |
0.9793 | High Similarity | NPC183950 |
0.9793 | High Similarity | NPC223579 |
0.9793 | High Similarity | NPC52005 |
0.9793 | High Similarity | NPC137062 |
0.9793 | High Similarity | NPC216318 |
0.9793 | High Similarity | NPC259713 |
0.9732 | High Similarity | NPC305663 |
0.9732 | High Similarity | NPC287979 |
0.9732 | High Similarity | NPC470402 |
0.9732 | High Similarity | NPC75215 |
0.9732 | High Similarity | NPC203891 |
0.9732 | High Similarity | NPC227192 |
0.9732 | High Similarity | NPC176665 |
0.9732 | High Similarity | NPC224137 |
0.9732 | High Similarity | NPC163524 |
0.9732 | High Similarity | NPC101830 |
0.9732 | High Similarity | NPC93376 |
0.9732 | High Similarity | NPC189179 |
0.9732 | High Similarity | NPC110070 |
0.973 | High Similarity | NPC208197 |
0.973 | High Similarity | NPC2928 |
0.9728 | High Similarity | NPC39732 |
0.9728 | High Similarity | NPC180234 |
0.9728 | High Similarity | NPC120537 |
0.9728 | High Similarity | NPC301123 |
0.9728 | High Similarity | NPC199100 |
0.9728 | High Similarity | NPC60972 |
0.9726 | High Similarity | NPC45873 |
0.9724 | High Similarity | NPC120464 |
0.9667 | High Similarity | NPC143828 |
0.9667 | High Similarity | NPC300943 |
0.9667 | High Similarity | NPC4481 |
0.9667 | High Similarity | NPC152166 |
0.9667 | High Similarity | NPC204854 |
0.9667 | High Similarity | NPC22472 |
0.9667 | High Similarity | NPC191459 |
0.9667 | High Similarity | NPC19687 |
0.9667 | High Similarity | NPC7846 |
0.9667 | High Similarity | NPC288669 |
0.9667 | High Similarity | NPC105242 |
0.9667 | High Similarity | NPC176300 |
0.9667 | High Similarity | NPC253634 |
0.9667 | High Similarity | NPC25495 |
0.9667 | High Similarity | NPC18772 |
0.9667 | High Similarity | NPC115798 |
0.9667 | High Similarity | NPC9609 |
0.9667 | High Similarity | NPC18607 |
0.9667 | High Similarity | NPC261004 |
0.9667 | High Similarity | NPC130894 |
0.9664 | High Similarity | NPC472916 |
0.9664 | High Similarity | NPC255106 |
0.9664 | High Similarity | NPC474520 |
0.9664 | High Similarity | NPC235165 |
0.9664 | High Similarity | NPC292107 |
0.9662 | High Similarity | NPC206238 |
0.9662 | High Similarity | NPC271779 |
0.9662 | High Similarity | NPC88645 |
0.9662 | High Similarity | NPC292214 |
0.9662 | High Similarity | NPC86485 |
0.9662 | High Similarity | NPC167091 |
0.966 | High Similarity | NPC200740 |
0.966 | High Similarity | NPC54394 |
0.966 | High Similarity | NPC225731 |
0.966 | High Similarity | NPC117579 |
0.966 | High Similarity | NPC252933 |
0.966 | High Similarity | NPC125062 |
0.966 | High Similarity | NPC308451 |
0.9658 | High Similarity | NPC328119 |
0.9658 | High Similarity | NPC48479 |
0.9658 | High Similarity | NPC177298 |
0.9655 | High Similarity | NPC61871 |
0.9655 | High Similarity | NPC108406 |
0.9655 | High Similarity | NPC239312 |
0.9655 | High Similarity | NPC130230 |
0.9655 | High Similarity | NPC275772 |
0.9655 | High Similarity | NPC30647 |
0.9655 | High Similarity | NPC55557 |
0.9655 | High Similarity | NPC12200 |
0.9603 | High Similarity | NPC476980 |
0.96 | High Similarity | NPC472911 |
0.96 | High Similarity | NPC78302 |
0.96 | High Similarity | NPC48208 |
0.96 | High Similarity | NPC245758 |
0.96 | High Similarity | NPC156057 |
0.96 | High Similarity | NPC210084 |
0.96 | High Similarity | NPC7973 |
0.96 | High Similarity | NPC78225 |
0.96 | High Similarity | NPC472914 |
0.96 | High Similarity | NPC29841 |
0.96 | High Similarity | NPC99597 |
0.96 | High Similarity | NPC475267 |
0.96 | High Similarity | NPC472910 |
0.96 | High Similarity | NPC235215 |
0.96 | High Similarity | NPC162869 |
0.96 | High Similarity | NPC472913 |
0.96 | High Similarity | NPC472438 |
0.96 | High Similarity | NPC474208 |
0.96 | High Similarity | NPC474836 |
0.96 | High Similarity | NPC222814 |
0.96 | High Similarity | NPC96167 |
0.9597 | High Similarity | NPC32557 |
0.9597 | High Similarity | NPC189960 |
0.9597 | High Similarity | NPC214138 |
0.9595 | High Similarity | NPC209487 |
0.9595 | High Similarity | NPC269451 |
0.9595 | High Similarity | NPC245382 |
0.9595 | High Similarity | NPC55205 |
0.9595 | High Similarity | NPC39007 |
0.9595 | High Similarity | NPC27208 |
0.9595 | High Similarity | NPC131266 |
0.9595 | High Similarity | NPC100971 |
0.9595 | High Similarity | NPC35763 |
0.9595 | High Similarity | NPC216769 |
0.9595 | High Similarity | NPC181209 |
0.9595 | High Similarity | NPC121522 |
0.9595 | High Similarity | NPC82325 |
0.9595 | High Similarity | NPC161277 |
0.9595 | High Similarity | NPC100263 |
0.9595 | High Similarity | NPC101996 |
0.9595 | High Similarity | NPC291802 |
0.9595 | High Similarity | NPC279989 |
0.9592 | High Similarity | NPC61620 |
0.9592 | High Similarity | NPC62042 |
0.9589 | High Similarity | NPC195202 |
0.9589 | High Similarity | NPC118726 |
0.9589 | High Similarity | NPC12367 |
0.9539 | High Similarity | NPC258331 |
0.9536 | High Similarity | NPC193842 |
0.9533 | High Similarity | NPC191146 |
0.9533 | High Similarity | NPC100916 |
0.9533 | High Similarity | NPC55619 |
0.9533 | High Similarity | NPC200388 |
0.9533 | High Similarity | NPC268161 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC293183 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 |
---|---|---|---|
0.9932 | High Similarity | NPD2801 | Approved |
0.9463 | High Similarity | NPD1934 | Approved |
0.9448 | High Similarity | NPD1511 | Approved |
0.932 | High Similarity | NPD1512 | Approved |
0.915 | High Similarity | NPD3882 | Suspended |
0.9145 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8961 | High Similarity | NPD3817 | Phase 2 |
0.8875 | High Similarity | NPD3818 | Discontinued |
0.8868 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.8868 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.8868 | High Similarity | NPD6166 | Phase 2 |
0.8834 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.882 | High Similarity | NPD7054 | Approved |
0.8765 | High Similarity | NPD7472 | Approved |
0.8742 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.865 | High Similarity | NPD7074 | Phase 3 |
0.8616 | High Similarity | NPD5494 | Approved |
0.8598 | High Similarity | NPD6797 | Phase 2 |
0.8545 | High Similarity | NPD7251 | Discontinued |
0.8544 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8523 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8523 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.8514 | High Similarity | NPD1510 | Phase 2 |
0.8494 | Intermediate Similarity | NPD7808 | Phase 3 |
0.8467 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8462 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8395 | Intermediate Similarity | NPD6232 | Discontinued |
0.8375 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8367 | Intermediate Similarity | NPD943 | Approved |
0.8367 | Intermediate Similarity | NPD1240 | Approved |
0.8365 | Intermediate Similarity | NPD5402 | Approved |
0.8354 | Intermediate Similarity | NPD7473 | Discontinued |
0.8333 | Intermediate Similarity | NPD1247 | Approved |
0.8333 | Intermediate Similarity | NPD2796 | Approved |
0.8312 | Intermediate Similarity | NPD6799 | Approved |
0.8302 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8261 | Intermediate Similarity | NPD7075 | Discontinued |
0.8258 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8255 | Intermediate Similarity | NPD1607 | Approved |
0.8224 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8187 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8144 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8125 | Intermediate Similarity | NPD6801 | Discontinued |
0.8095 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.8075 | Intermediate Similarity | NPD7819 | Suspended |
0.8067 | Intermediate Similarity | NPD230 | Phase 1 |
0.8067 | Intermediate Similarity | NPD447 | Suspended |
0.8047 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8036 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8027 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8025 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD3926 | Phase 2 |
0.8 | Intermediate Similarity | NPD6599 | Discontinued |
0.8 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD3750 | Approved |
0.8 | Intermediate Similarity | NPD1613 | Approved |
0.7988 | Intermediate Similarity | NPD919 | Approved |
0.7974 | Intermediate Similarity | NPD2935 | Discontinued |
0.795 | Intermediate Similarity | NPD7411 | Suspended |
0.7935 | Intermediate Similarity | NPD2800 | Approved |
0.7925 | Intermediate Similarity | NPD5403 | Approved |
0.7911 | Intermediate Similarity | NPD5401 | Approved |
0.7908 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7892 | Intermediate Similarity | NPD6959 | Discontinued |
0.7857 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7818 | Intermediate Similarity | NPD3749 | Approved |
0.7812 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.78 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7791 | Intermediate Similarity | NPD6559 | Discontinued |
0.7785 | Intermediate Similarity | NPD9494 | Approved |
0.7771 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7764 | Intermediate Similarity | NPD1653 | Approved |
0.7748 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7712 | Intermediate Similarity | NPD1933 | Approved |
0.7702 | Intermediate Similarity | NPD920 | Approved |
0.7692 | Intermediate Similarity | NPD2344 | Approved |
0.7688 | Intermediate Similarity | NPD2534 | Approved |
0.7688 | Intermediate Similarity | NPD2532 | Approved |
0.7688 | Intermediate Similarity | NPD2533 | Approved |
0.7684 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7677 | Intermediate Similarity | NPD3748 | Approved |
0.7661 | Intermediate Similarity | NPD3751 | Discontinued |
0.7651 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7647 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7635 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7632 | Intermediate Similarity | NPD2313 | Discontinued |
0.7625 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.761 | Intermediate Similarity | NPD6190 | Approved |
0.7607 | Intermediate Similarity | NPD3226 | Approved |
0.7595 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD1243 | Approved |
0.7578 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7574 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7564 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.756 | Intermediate Similarity | NPD6234 | Discontinued |
0.7547 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7533 | Intermediate Similarity | NPD1203 | Approved |
0.7529 | Intermediate Similarity | NPD3787 | Discontinued |
0.7516 | Intermediate Similarity | NPD6099 | Approved |
0.7516 | Intermediate Similarity | NPD6100 | Approved |
0.75 | Intermediate Similarity | NPD2309 | Approved |
0.75 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7485 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD2346 | Discontinued |
0.7466 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7453 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7452 | Intermediate Similarity | NPD2799 | Discontinued |
0.745 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7443 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD6651 | Approved |
0.7429 | Intermediate Similarity | NPD5953 | Discontinued |
0.7416 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7414 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7403 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7386 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7383 | Intermediate Similarity | NPD422 | Phase 1 |
0.7372 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7365 | Intermediate Similarity | NPD6844 | Discontinued |
0.7365 | Intermediate Similarity | NPD37 | Approved |
0.7337 | Intermediate Similarity | NPD4965 | Approved |
0.7337 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7337 | Intermediate Similarity | NPD4966 | Approved |
0.7333 | Intermediate Similarity | NPD9717 | Approved |
0.7301 | Intermediate Similarity | NPD7390 | Discontinued |
0.729 | Intermediate Similarity | NPD3268 | Approved |
0.7283 | Intermediate Similarity | NPD5242 | Approved |
0.7273 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7273 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7267 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7267 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7257 | Intermediate Similarity | NPD7228 | Approved |
0.7255 | Intermediate Similarity | NPD2798 | Approved |
0.7244 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7237 | Intermediate Similarity | NPD3225 | Approved |
0.7233 | Intermediate Similarity | NPD7033 | Discontinued |
0.7233 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7222 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7219 | Intermediate Similarity | NPD1608 | Approved |
0.7208 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7202 | Intermediate Similarity | NPD6385 | Approved |
0.7202 | Intermediate Similarity | NPD6386 | Approved |
0.7195 | Intermediate Similarity | NPD4357 | Discontinued |
0.719 | Intermediate Similarity | NPD2797 | Approved |
0.7182 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7181 | Intermediate Similarity | NPD9268 | Approved |
0.7179 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7179 | Intermediate Similarity | NPD411 | Approved |
0.7176 | Intermediate Similarity | NPD5353 | Approved |
0.7162 | Intermediate Similarity | NPD5536 | Phase 2 |
0.716 | Intermediate Similarity | NPD2654 | Approved |
0.7152 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7151 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD2403 | Approved |
0.7135 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7135 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7128 | Intermediate Similarity | NPD6778 | Approved |
0.7128 | Intermediate Similarity | NPD6780 | Approved |
0.7128 | Intermediate Similarity | NPD6776 | Approved |
0.7128 | Intermediate Similarity | NPD6782 | Approved |
0.7128 | Intermediate Similarity | NPD6781 | Approved |
0.7128 | Intermediate Similarity | NPD6777 | Approved |
0.7128 | Intermediate Similarity | NPD6779 | Approved |
0.7126 | Intermediate Similarity | NPD5710 | Approved |
0.7126 | Intermediate Similarity | NPD5711 | Approved |
0.7111 | Intermediate Similarity | NPD8313 | Approved |
0.7111 | Intermediate Similarity | NPD8312 | Approved |
0.7108 | Intermediate Similarity | NPD1940 | Clinical (unspecified phase) |
0.7105 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7103 | Intermediate Similarity | NPD228 | Approved |
0.7097 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7078 | Intermediate Similarity | NPD3266 | Approved |
0.7078 | Intermediate Similarity | NPD1470 | Approved |
0.7078 | Intermediate Similarity | NPD3267 | Approved |
0.7076 | Intermediate Similarity | NPD4288 | Approved |
0.707 | Intermediate Similarity | NPD6798 | Discontinued |
0.7059 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7059 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7056 | Intermediate Similarity | NPD7549 | Discontinued |
0.7055 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7048 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7039 | Intermediate Similarity | NPD1535 | Discovery |
0.7039 | Intermediate Similarity | NPD1201 | Approved |
0.7035 | Intermediate Similarity | NPD2899 | Discontinued |
0.7029 | Intermediate Similarity | NPD7229 | Phase 3 |
0.702 | Intermediate Similarity | NPD17 | Approved |
0.7016 | Intermediate Similarity | NPD7435 | Discontinued |
0.7006 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7005 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7005 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD9545 | Approved |
0.6995 | Remote Similarity | NPD7584 | Approved |
0.6995 | Remote Similarity | NPD8150 | Discontinued |
0.6993 | Remote Similarity | NPD2981 | Phase 2 |
0.6981 | Remote Similarity | NPD1558 | Phase 1 |
0.6981 | Remote Similarity | NPD4307 | Phase 2 |
0.698 | Remote Similarity | NPD9493 | Approved |
0.6977 | Remote Similarity | NPD2296 | Approved |
0.697 | Remote Similarity | NPD2354 | Approved |
0.6962 | Remote Similarity | NPD1296 | Phase 2 |
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.