Molecular Weight:   | 299.15 |
Volume:   | 315.764 |
LogP:   | 2.254 |
LogD:   | 2.766 |
LogS:   | -2.057 |
# Rotatable Bonds:   | 3 |
TPSA:   | 52.93 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.915 |
Synthetic Accessibility Score:   | 2.705 |
Fsp3:   | 0.333 |
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:   | -4.733 |
MDCK Permeability:   | 1.4156989891489502e-05 |
Pgp-inhibitor:   | 0.021 |
Pgp-substrate:   | 0.981 |
Human Intestinal Absorption (HIA):   | 0.01 |
20% Bioavailability (F20%):   | 0.96 |
30% Bioavailability (F30%):   | 0.174 |
Blood-Brain-Barrier Penetration (BBB):   | 0.973 |
Plasma Protein Binding (PPB):   | 60.413475036621094% |
Volume Distribution (VD):   | 2.246 |
Pgp-substrate:   | 24.09393310546875% |
CYP1A2-inhibitor:   | 0.402 |
CYP1A2-substrate:   | 0.96 |
CYP2C19-inhibitor:   | 0.282 |
CYP2C19-substrate:   | 0.857 |
CYP2C9-inhibitor:   | 0.051 |
CYP2C9-substrate:   | 0.826 |
CYP2D6-inhibitor:   | 0.672 |
CYP2D6-substrate:   | 0.932 |
CYP3A4-inhibitor:   | 0.031 |
CYP3A4-substrate:   | 0.854 |
Clearance (CL):   | 19.013 |
Half-life (T1/2):   | 0.859 |
hERG Blockers:   | 0.302 |
Human Hepatotoxicity (H-HT):   | 0.204 |
Drug-inuced Liver Injury (DILI):   | 0.181 |
AMES Toxicity:   | 0.181 |
Rat Oral Acute Toxicity:   | 0.782 |
Maximum Recommended Daily Dose:   | 0.95 |
Skin Sensitization:   | 0.928 |
Carcinogencity:   | 0.177 |
Eye Corrosion:   | 0.004 |
Eye Irritation:   | 0.02 |
Respiratory Toxicity:   | 0.825 |
Natural Product ID:   | NPC179825 |
Common Name*:   | (1S)-N-Methyl-Coclaurine |
IUPAC Name:   | (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
Synonyms:   | |
Standard InCHIKey:   | BOKVLBSSPUTWLV-INIZCTEOSA-N |
Standard InCHI:   | InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1 |
SMILES:   | CN1CCc2cc(c(cc2[C@@H]1Cc1ccc(cc1)O)O)OC |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL513109 |
PubChem CID:   |
440584 |
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 |
---|---|---|---|---|---|---|---|---|
NPO27739 | Erythrina mildbraedii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/0031-9422(88)80746-5] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(00)94986-0] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1172/JCI16309] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1371/journal.pone.0115359] |
NPO25388 | Siliquariaspongia japonica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[10425118] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10557354] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11034610] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11419736] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11530998] |
NPO12170 | Solanum indicum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11575964] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1175644] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12391014] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12812989] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12840027] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12878451] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15084647] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1521032] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15230696] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15314235] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16112079] |
NPO27931 | Caulerpa taxifolia | Species | Caulerpaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16563751] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1659613] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16770722] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1687010] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17116739] |
NPO27739 | Erythrina mildbraedii | Species | Fabaceae | Eukaryota | root bark | Buea, Southwest Province, Cameroon | 1997-JUL |
PMID[17125223] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17190852] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | flower | n.a. |
PMID[17679444] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17875433] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[17918910] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[18175990] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18311922] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18544912] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18799520] |
NPO27646 | Cystoseira baccata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18980381] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | Stems; Barks | n.a. | n.a. |
PMID[19086868] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19425150] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19961175] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20506249] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20601097] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | urine | n.a. |
PMID[20708442] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | faeces | n.a. |
PMID[20708442] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | bile | n.a. |
PMID[20708442] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20876113] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21798258] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2268561] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22711758] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[23132311] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23315938] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23717534] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23752203] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23810710] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23811455] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | bark | n.a. |
PMID[23823874] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23868375] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23919613] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24101735] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24399466] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24494566] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24558969] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24816727] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25114169] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25181601] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25293588] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25644343] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26236990] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27471436] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28485933] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3179836] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[347637] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[4696527] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5432584] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6121420] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6780563] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8600370] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8759160] |
NPO32610 | nectandra salicifolia | Species | Lauraceae | Eukaryota | trunk bark | lower montane rainforest in Costa Rica | n.a. |
PMID[8786363] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8987136] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9192820] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9800648] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12170 | Solanum indicum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27646 | Cystoseira baccata | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27703 | Eclipta erecta | Species | Cerambycidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27803 | Cercidiphyllum japonicum | Species | Cercidiphyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27666 | Sophora tetraptera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27838 | Rebutia marsoneri | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27869 | Bombacopsis glabra | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27739 | Erythrina mildbraedii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27468 | Rhizopogon roseolus | Species | Rhizopogonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27522 | Gongronella urceolifera | Species | Cunninghamellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12170 | Solanum indicum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27216 | Oreodaphne porosa | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27976 | Astragalus wootoni | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27726 | Diplocarpon mali | Species | Dermateaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20338 | Mus musculus | Species | Muridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25388 | Siliquariaspongia japonica | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18354 | Meiothermus ruber | Species | Thermaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27686 | Aglaia odorata | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27931 | Caulerpa taxifolia | Species | Caulerpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26332 | Ramalina tumidula | Species | Ramalinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27617 | Phoenix dactylifera | Species | Arecaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 2.73 | ug.mL-1 | PMID[473682] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC50 | = | 3.81 | ug.mL-1 | PMID[473682] |
☑ 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 NPC179825 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 | NPC321505 |
1.0 | High Similarity | NPC191376 |
0.9928 | High Similarity | NPC24233 |
0.9928 | High Similarity | NPC147390 |
0.9928 | High Similarity | NPC246587 |
0.9928 | High Similarity | NPC428 |
0.9928 | High Similarity | NPC135538 |
0.9928 | High Similarity | NPC476571 |
0.9855 | High Similarity | NPC185838 |
0.9716 | High Similarity | NPC477565 |
0.9716 | High Similarity | NPC103379 |
0.9648 | High Similarity | NPC88249 |
0.9648 | High Similarity | NPC220858 |
0.9648 | High Similarity | NPC97221 |
0.9648 | High Similarity | NPC151895 |
0.9648 | High Similarity | NPC192768 |
0.958 | High Similarity | NPC277669 |
0.958 | High Similarity | NPC76213 |
0.9574 | High Similarity | NPC476151 |
0.9517 | High Similarity | NPC276588 |
0.9517 | High Similarity | NPC193949 |
0.9517 | High Similarity | NPC184026 |
0.9517 | High Similarity | NPC2413 |
0.9517 | High Similarity | NPC5238 |
0.9517 | High Similarity | NPC39701 |
0.9517 | High Similarity | NPC295691 |
0.9517 | High Similarity | NPC189266 |
0.9517 | High Similarity | NPC110416 |
0.9517 | High Similarity | NPC249797 |
0.9517 | High Similarity | NPC54379 |
0.9517 | High Similarity | NPC204828 |
0.9517 | High Similarity | NPC278799 |
0.9517 | High Similarity | NPC207757 |
0.9517 | High Similarity | NPC172765 |
0.9517 | High Similarity | NPC469817 |
0.9517 | High Similarity | NPC127674 |
0.9493 | High Similarity | NPC314682 |
0.9441 | High Similarity | NPC207824 |
0.9441 | High Similarity | NPC60538 |
0.9424 | High Similarity | NPC474915 |
0.9424 | High Similarity | NPC328750 |
0.9424 | High Similarity | NPC188163 |
0.9424 | High Similarity | NPC213206 |
0.9315 | High Similarity | NPC477564 |
0.9315 | High Similarity | NPC2295 |
0.9275 | High Similarity | NPC131204 |
0.9275 | High Similarity | NPC301050 |
0.9262 | High Similarity | NPC166014 |
0.9262 | High Similarity | NPC27410 |
0.9247 | High Similarity | NPC82285 |
0.9247 | High Similarity | NPC133011 |
0.9195 | High Similarity | NPC111485 |
0.9189 | High Similarity | NPC147091 |
0.9155 | High Similarity | NPC128019 |
0.9155 | High Similarity | NPC476567 |
0.9155 | High Similarity | NPC136860 |
0.9091 | High Similarity | NPC294249 |
0.9079 | High Similarity | NPC238530 |
0.9079 | High Similarity | NPC232514 |
0.9079 | High Similarity | NPC276944 |
0.9034 | High Similarity | NPC210437 |
0.9034 | High Similarity | NPC476144 |
0.9034 | High Similarity | NPC106295 |
0.9034 | High Similarity | NPC51957 |
0.9034 | High Similarity | NPC16107 |
0.902 | High Similarity | NPC240841 |
0.902 | High Similarity | NPC256012 |
0.902 | High Similarity | NPC42549 |
0.902 | High Similarity | NPC264850 |
0.902 | High Similarity | NPC13916 |
0.902 | High Similarity | NPC268503 |
0.902 | High Similarity | NPC250846 |
0.902 | High Similarity | NPC317272 |
0.9013 | High Similarity | NPC324144 |
0.8986 | High Similarity | NPC37272 |
0.898 | High Similarity | NPC274026 |
0.8973 | High Similarity | NPC475959 |
0.8973 | High Similarity | NPC7467 |
0.8961 | High Similarity | NPC81218 |
0.8961 | High Similarity | NPC306555 |
0.8961 | High Similarity | NPC158376 |
0.8961 | High Similarity | NPC145832 |
0.8961 | High Similarity | NPC117188 |
0.8961 | High Similarity | NPC12053 |
0.8961 | High Similarity | NPC205421 |
0.8961 | High Similarity | NPC474931 |
0.8954 | High Similarity | NPC306843 |
0.8954 | High Similarity | NPC78222 |
0.8954 | High Similarity | NPC13504 |
0.8954 | High Similarity | NPC284183 |
0.8954 | High Similarity | NPC253043 |
0.8954 | High Similarity | NPC136508 |
0.8954 | High Similarity | NPC96603 |
0.8954 | High Similarity | NPC4138 |
0.8954 | High Similarity | NPC24465 |
0.8954 | High Similarity | NPC121275 |
0.8954 | High Similarity | NPC196447 |
0.8954 | High Similarity | NPC477563 |
0.8954 | High Similarity | NPC212794 |
0.8933 | High Similarity | NPC186063 |
0.8903 | High Similarity | NPC204908 |
0.8903 | High Similarity | NPC83198 |
0.8896 | High Similarity | NPC81247 |
0.8896 | High Similarity | NPC35627 |
0.8896 | High Similarity | NPC476573 |
0.8889 | High Similarity | NPC1229 |
0.8882 | High Similarity | NPC205167 |
0.8882 | High Similarity | NPC249274 |
0.8859 | High Similarity | NPC26601 |
0.8841 | High Similarity | NPC160193 |
0.8839 | High Similarity | NPC210140 |
0.8824 | High Similarity | NPC60186 |
0.8792 | High Similarity | NPC81733 |
0.8792 | High Similarity | NPC326316 |
0.8782 | High Similarity | NPC66573 |
0.8767 | High Similarity | NPC130926 |
0.875 | High Similarity | NPC475326 |
0.8741 | High Similarity | NPC170170 |
0.8741 | High Similarity | NPC219233 |
0.8741 | High Similarity | NPC211468 |
0.8734 | High Similarity | NPC190783 |
0.8734 | High Similarity | NPC152680 |
0.8734 | High Similarity | NPC232386 |
0.8726 | High Similarity | NPC168753 |
0.8726 | High Similarity | NPC109925 |
0.8726 | High Similarity | NPC118274 |
0.8718 | High Similarity | NPC298979 |
0.871 | High Similarity | NPC134858 |
0.8696 | High Similarity | NPC172403 |
0.8681 | High Similarity | NPC323123 |
0.8671 | High Similarity | NPC475215 |
0.8671 | High Similarity | NPC193528 |
0.8671 | High Similarity | NPC253429 |
0.8671 | High Similarity | NPC239775 |
0.8671 | High Similarity | NPC108434 |
0.8667 | High Similarity | NPC476568 |
0.8662 | High Similarity | NPC470324 |
0.8658 | High Similarity | NPC92541 |
0.8658 | High Similarity | NPC219162 |
0.8645 | High Similarity | NPC233650 |
0.8618 | High Similarity | NPC138487 |
0.8618 | High Similarity | NPC41178 |
0.8618 | High Similarity | NPC216459 |
0.8616 | High Similarity | NPC477020 |
0.8616 | High Similarity | NPC66341 |
0.8616 | High Similarity | NPC192135 |
0.8609 | High Similarity | NPC233029 |
0.8609 | High Similarity | NPC210148 |
0.8608 | High Similarity | NPC477562 |
0.8608 | High Similarity | NPC69712 |
0.8608 | High Similarity | NPC26240 |
0.8571 | High Similarity | NPC114364 |
0.8571 | High Similarity | NPC320223 |
0.8571 | High Similarity | NPC59028 |
0.8571 | High Similarity | NPC92191 |
0.8562 | High Similarity | NPC247639 |
0.8562 | High Similarity | NPC128560 |
0.8562 | High Similarity | NPC25084 |
0.8562 | High Similarity | NPC199465 |
0.8562 | High Similarity | NPC229166 |
0.8562 | High Similarity | NPC146288 |
0.8535 | High Similarity | NPC124657 |
0.8523 | High Similarity | NPC253883 |
0.8523 | High Similarity | NPC95075 |
0.8523 | High Similarity | NPC90844 |
0.8523 | High Similarity | NPC144863 |
0.8519 | High Similarity | NPC32154 |
0.8516 | High Similarity | NPC226428 |
0.8516 | High Similarity | NPC215829 |
0.8516 | High Similarity | NPC97072 |
0.8506 | High Similarity | NPC476572 |
0.8497 | Intermediate Similarity | NPC325871 |
0.8497 | Intermediate Similarity | NPC80129 |
0.8497 | Intermediate Similarity | NPC187022 |
0.8497 | Intermediate Similarity | NPC99659 |
0.8481 | Intermediate Similarity | NPC150879 |
0.8471 | Intermediate Similarity | NPC3375 |
0.8471 | Intermediate Similarity | NPC255607 |
0.8467 | Intermediate Similarity | NPC130941 |
0.8466 | Intermediate Similarity | NPC286119 |
0.8442 | Intermediate Similarity | NPC126519 |
0.8442 | Intermediate Similarity | NPC31311 |
0.8442 | Intermediate Similarity | NPC234392 |
0.8442 | Intermediate Similarity | NPC203784 |
0.8442 | Intermediate Similarity | NPC170503 |
0.8438 | Intermediate Similarity | NPC476331 |
0.8421 | Intermediate Similarity | NPC476579 |
0.8415 | Intermediate Similarity | NPC8836 |
0.8415 | Intermediate Similarity | NPC15414 |
0.8415 | Intermediate Similarity | NPC328155 |
0.8415 | Intermediate Similarity | NPC271013 |
0.8415 | Intermediate Similarity | NPC251735 |
0.8415 | Intermediate Similarity | NPC42663 |
0.8415 | Intermediate Similarity | NPC7715 |
0.8415 | Intermediate Similarity | NPC279228 |
0.8415 | Intermediate Similarity | NPC54654 |
0.8415 | Intermediate Similarity | NPC285931 |
0.8415 | Intermediate Similarity | NPC104196 |
0.8415 | Intermediate Similarity | NPC182052 |
0.8415 | Intermediate Similarity | NPC239824 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC179825 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 |
---|---|---|---|
0.9424 | High Similarity | NPD4664 | Clinical (unspecified phase) |
0.9034 | High Similarity | NPD4584 | Approved |
0.8896 | High Similarity | NPD4010 | Discontinued |
0.8792 | High Similarity | NPD4017 | Approved |
0.8699 | High Similarity | NPD5241 | Discontinued |
0.8675 | High Similarity | NPD4773 | Phase 2 |
0.8675 | High Similarity | NPD4772 | Phase 2 |
0.8662 | High Similarity | NPD2898 | Approved |
0.8645 | High Similarity | NPD7201 | Clinical (unspecified phase) |
0.8533 | High Similarity | NPD3641 | Approved |
0.8533 | High Similarity | NPD3640 | Phase 3 |
0.8533 | High Similarity | NPD3639 | Approved |
0.8523 | High Similarity | NPD1754 | Clinical (unspecified phase) |
0.8497 | Intermediate Similarity | NPD7298 | Approved |
0.8456 | Intermediate Similarity | NPD2421 | Approved |
0.8456 | Intermediate Similarity | NPD2420 | Approved |
0.8442 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.8415 | Intermediate Similarity | NPD8054 | Approved |
0.8415 | Intermediate Similarity | NPD8053 | Approved |
0.8411 | Intermediate Similarity | NPD6030 | Approved |
0.8411 | Intermediate Similarity | NPD6031 | Approved |
0.8397 | Intermediate Similarity | NPD7831 | Phase 2 |
0.8397 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.8397 | Intermediate Similarity | NPD7833 | Phase 2 |
0.8389 | Intermediate Similarity | NPD3845 | Phase 1 |
0.838 | Intermediate Similarity | NPD5718 | Phase 2 |
0.8322 | Intermediate Similarity | NPD2674 | Phase 3 |
0.8313 | Intermediate Similarity | NPD27 | Approved |
0.8313 | Intermediate Similarity | NPD2489 | Approved |
0.831 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.8267 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.8163 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.8163 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.8137 | Intermediate Similarity | NPD2969 | Approved |
0.8137 | Intermediate Similarity | NPD2970 | Approved |
0.8125 | Intermediate Similarity | NPD3144 | Approved |
0.8125 | Intermediate Similarity | NPD3145 | Approved |
0.8112 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.8108 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.8075 | Intermediate Similarity | NPD6071 | Discontinued |
0.8075 | Intermediate Similarity | NPD3051 | Approved |
0.8067 | Intermediate Similarity | NPD5177 | Phase 3 |
0.8061 | Intermediate Similarity | NPD6297 | Approved |
0.8038 | Intermediate Similarity | NPD2563 | Approved |
0.8038 | Intermediate Similarity | NPD2560 | Approved |
0.8037 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.7988 | Intermediate Similarity | NPD8099 | Discontinued |
0.7988 | Intermediate Similarity | NPD8252 | Approved |
0.7988 | Intermediate Similarity | NPD8251 | Approved |
0.7987 | Intermediate Similarity | NPD6788 | Approved |
0.7974 | Intermediate Similarity | NPD3124 | Discontinued |
0.7973 | Intermediate Similarity | NPD6895 | Approved |
0.7973 | Intermediate Similarity | NPD6896 | Approved |
0.7947 | Intermediate Similarity | NPD3060 | Approved |
0.7939 | Intermediate Similarity | NPD8156 | Discontinued |
0.7919 | Intermediate Similarity | NPD1753 | Discontinued |
0.7902 | Intermediate Similarity | NPD3053 | Approved |
0.7902 | Intermediate Similarity | NPD3055 | Approved |
0.7901 | Intermediate Similarity | NPD6107 | Approved |
0.7901 | Intermediate Similarity | NPD7802 | Discontinued |
0.787 | Intermediate Similarity | NPD6851 | Approved |
0.787 | Intermediate Similarity | NPD6853 | Approved |
0.7862 | Intermediate Similarity | NPD2978 | Approved |
0.7862 | Intermediate Similarity | NPD2977 | Approved |
0.7853 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7843 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7836 | Intermediate Similarity | NPD7906 | Approved |
0.7834 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.7812 | Intermediate Similarity | NPD5978 | Approved |
0.7812 | Intermediate Similarity | NPD5977 | Approved |
0.7811 | Intermediate Similarity | NPD7311 | Approved |
0.7811 | Intermediate Similarity | NPD4577 | Approved |
0.7811 | Intermediate Similarity | NPD7312 | Approved |
0.7811 | Intermediate Similarity | NPD7310 | Approved |
0.7811 | Intermediate Similarity | NPD7313 | Approved |
0.7811 | Intermediate Similarity | NPD4578 | Approved |
0.7811 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7792 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.777 | Intermediate Similarity | NPD3110 | Approved |
0.777 | Intermediate Similarity | NPD3109 | Approved |
0.7765 | Intermediate Similarity | NPD7309 | Approved |
0.7755 | Intermediate Similarity | NPD2028 | Clinical (unspecified phase) |
0.773 | Intermediate Similarity | NPD2667 | Approved |
0.773 | Intermediate Similarity | NPD2668 | Approved |
0.7727 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7722 | Intermediate Similarity | NPD824 | Approved |
0.7712 | Intermediate Similarity | NPD4162 | Approved |
0.7703 | Intermediate Similarity | NPD4474 | Approved |
0.7703 | Intermediate Similarity | NPD4475 | Approved |
0.7692 | Intermediate Similarity | NPD2230 | Approved |
0.7692 | Intermediate Similarity | NPD2232 | Approved |
0.7692 | Intermediate Similarity | NPD2233 | Approved |
0.7674 | Intermediate Similarity | NPD4663 | Approved |
0.7671 | Intermediate Similarity | NPD3636 | Approved |
0.7671 | Intermediate Similarity | NPD3637 | Approved |
0.7671 | Intermediate Similarity | NPD3635 | Approved |
0.766 | Intermediate Similarity | NPD4093 | Discontinued |
0.7654 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.7644 | Intermediate Similarity | NPD2488 | Approved |
0.7644 | Intermediate Similarity | NPD2490 | Approved |
0.7625 | Intermediate Similarity | NPD7109 | Clinical (unspecified phase) |
0.7625 | Intermediate Similarity | NPD7110 | Phase 1 |
0.7619 | Intermediate Similarity | NPD5312 | Approved |
0.7619 | Intermediate Similarity | NPD5313 | Approved |
0.7613 | Intermediate Similarity | NPD3692 | Discontinued |
0.761 | Intermediate Similarity | NPD4005 | Discontinued |
0.7607 | Intermediate Similarity | NPD4055 | Discovery |
0.7597 | Intermediate Similarity | NPD4236 | Phase 3 |
0.7597 | Intermediate Similarity | NPD4237 | Approved |
0.7586 | Intermediate Similarity | NPD5310 | Approved |
0.7586 | Intermediate Similarity | NPD5311 | Approved |
0.7582 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.758 | Intermediate Similarity | NPD4123 | Phase 3 |
0.758 | Intermediate Similarity | NPD1424 | Approved |
0.7571 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD5155 | Approved |
0.7568 | Intermediate Similarity | NPD5156 | Approved |
0.7564 | Intermediate Similarity | NPD7124 | Phase 2 |
0.755 | Intermediate Similarity | NPD823 | Approved |
0.755 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.755 | Intermediate Similarity | NPD817 | Approved |
0.7548 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7548 | Intermediate Similarity | NPD6658 | Clinical (unspecified phase) |
0.7545 | Intermediate Similarity | NPD4481 | Phase 3 |
0.7533 | Intermediate Similarity | NPD2238 | Phase 2 |
0.7532 | Intermediate Similarity | NPD6090 | Discontinued |
0.7517 | Intermediate Similarity | NPD1669 | Approved |
0.75 | Intermediate Similarity | NPD3594 | Approved |
0.75 | Intermediate Similarity | NPD2605 | Approved |
0.75 | Intermediate Similarity | NPD7281 | Phase 3 |
0.75 | Intermediate Similarity | NPD2606 | Approved |
0.75 | Intermediate Similarity | NPD7280 | Phase 3 |
0.75 | Intermediate Similarity | NPD5604 | Discontinued |
0.75 | Intermediate Similarity | NPD3595 | Approved |
0.7485 | Intermediate Similarity | NPD6687 | Approved |
0.7485 | Intermediate Similarity | NPD6688 | Approved |
0.7484 | Intermediate Similarity | NPD6662 | Clinical (unspecified phase) |
0.7483 | Intermediate Similarity | NPD6584 | Phase 3 |
0.7483 | Intermediate Similarity | NPD7905 | Discontinued |
0.7467 | Intermediate Similarity | NPD554 | Clinical (unspecified phase) |
0.7466 | Intermediate Similarity | NPD7258 | Clinical (unspecified phase) |
0.7465 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7464 | Intermediate Similarity | NPD228 | Approved |
0.7436 | Intermediate Similarity | NPD3977 | Clinical (unspecified phase) |
0.7436 | Intermediate Similarity | NPD6748 | Discontinued |
0.7429 | Intermediate Similarity | NPD7291 | Discontinued |
0.7423 | Intermediate Similarity | NPD5773 | Approved |
0.7423 | Intermediate Similarity | NPD5772 | Approved |
0.7421 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7419 | Intermediate Similarity | NPD7037 | Approved |
0.7419 | Intermediate Similarity | NPD7153 | Discontinued |
0.7415 | Intermediate Similarity | NPD4104 | Clinical (unspecified phase) |
0.7415 | Intermediate Similarity | NPD4098 | Discontinued |
0.7415 | Intermediate Similarity | NPD4103 | Phase 2 |
0.7403 | Intermediate Similarity | NPD2161 | Phase 2 |
0.7399 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.7397 | Intermediate Similarity | NPD4659 | Approved |
0.7389 | Intermediate Similarity | NPD5160 | Discontinued |
0.7381 | Intermediate Similarity | NPD4083 | Discontinued |
0.7375 | Intermediate Similarity | NPD2122 | Discontinued |
0.7372 | Intermediate Similarity | NPD6364 | Approved |
0.7372 | Intermediate Similarity | NPD44 | Approved |
0.7368 | Intermediate Similarity | NPD3920 | Phase 2 |
0.7368 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7362 | Intermediate Similarity | NPD5720 | Discontinued |
0.7362 | Intermediate Similarity | NPD7945 | Clinical (unspecified phase) |
0.7357 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7355 | Intermediate Similarity | NPD3656 | Approved |
0.7351 | Intermediate Similarity | NPD1130 | Approved |
0.7351 | Intermediate Similarity | NPD1136 | Approved |
0.7351 | Intermediate Similarity | NPD1132 | Approved |
0.7346 | Intermediate Similarity | NPD4678 | Approved |
0.7346 | Intermediate Similarity | NPD6876 | Approved |
0.7346 | Intermediate Similarity | NPD6875 | Approved |
0.7346 | Intermediate Similarity | NPD4675 | Approved |
0.7345 | Intermediate Similarity | NPD5525 | Clinical (unspecified phase) |
0.7343 | Intermediate Similarity | NPD5303 | Approved |
0.7343 | Intermediate Similarity | NPD5304 | Approved |
0.7341 | Intermediate Similarity | NPD7132 | Clinical (unspecified phase) |
0.7341 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.731 | Intermediate Similarity | NPD4873 | Discontinued |
0.7305 | Intermediate Similarity | NPD5677 | Discontinued |
0.7303 | Intermediate Similarity | NPD3620 | Phase 2 |
0.7303 | Intermediate Similarity | NPD3062 | Approved |
0.7303 | Intermediate Similarity | NPD3061 | Approved |
0.7303 | Intermediate Similarity | NPD3619 | Clinical (unspecified phase) |
0.7303 | Intermediate Similarity | NPD3059 | Approved |
0.7296 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7285 | Intermediate Similarity | NPD6812 | Clinical (unspecified phase) |
0.7285 | Intermediate Similarity | NPD598 | Approved |
0.7285 | Intermediate Similarity | NPD597 | Approved |
0.7285 | Intermediate Similarity | NPD601 | Approved |
0.7284 | Intermediate Similarity | NPD6523 | Clinical (unspecified phase) |
0.7279 | Intermediate Similarity | NPD6582 | Phase 2 |
0.7279 | Intermediate Similarity | NPD1420 | Approved |
0.7279 | Intermediate Similarity | NPD6583 | Phase 3 |
0.7279 | Intermediate Similarity | NPD1421 | Approved |
0.7268 | Intermediate Similarity | NPD2494 | Approved |
0.7268 | Intermediate Similarity | NPD3452 | Approved |
0.7268 | Intermediate Similarity | NPD3450 | 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.