Molecular Weight:   | 454.34 |
Volume:   | 503.115 |
LogP:   | 6.35 |
LogD:   | 5.029 |
LogS:   | -5.175 |
# Rotatable Bonds:   | 1 |
TPSA:   | 54.37 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 1 |
# Rings:   | 5 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.419 |
Synthetic Accessibility Score:   | 4.554 |
Fsp3:   | 0.867 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.404 |
MDCK Permeability:   | 1.0563759133219719e-05 |
Pgp-inhibitor:   | 0.005 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.026 |
20% Bioavailability (F20%):   | 0.157 |
30% Bioavailability (F30%):   | 0.97 |
Blood-Brain-Barrier Penetration (BBB):   | 0.199 |
Plasma Protein Binding (PPB):   | 93.35208129882812% |
Volume Distribution (VD):   | 0.846 |
Pgp-substrate:   | 3.899467706680298% |
CYP1A2-inhibitor:   | 0.015 |
CYP1A2-substrate:   | 0.51 |
CYP2C19-inhibitor:   | 0.046 |
CYP2C19-substrate:   | 0.92 |
CYP2C9-inhibitor:   | 0.228 |
CYP2C9-substrate:   | 0.924 |
CYP2D6-inhibitor:   | 0.016 |
CYP2D6-substrate:   | 0.332 |
CYP3A4-inhibitor:   | 0.341 |
CYP3A4-substrate:   | 0.209 |
Clearance (CL):   | 2.818 |
Half-life (T1/2):   | 0.181 |
hERG Blockers:   | 0.002 |
Human Hepatotoxicity (H-HT):   | 0.414 |
Drug-inuced Liver Injury (DILI):   | 0.027 |
AMES Toxicity:   | 0.009 |
Rat Oral Acute Toxicity:   | 0.25 |
Maximum Recommended Daily Dose:   | 0.824 |
Skin Sensitization:   | 0.042 |
Carcinogencity:   | 0.292 |
Eye Corrosion:   | 0.341 |
Eye Irritation:   | 0.425 |
Respiratory Toxicity:   | 0.979 |
Natural Product ID:   | NPC267691 |
Common Name*:   | Oleanonic Acid |
IUPAC Name:   | (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid |
Synonyms:   | Oleanonic Acid |
Standard InCHIKey:   | FMIMFCRXYXVFTA-FUAOEXFOSA-N |
Standard InCHI:   | InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/p-1/t20-,21-,22+,27-,28+,29+,30-/m0/s1 |
SMILES:   | CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)[O-] |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL470029 |
PubChem CID:   |
12313704 |
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 |
---|---|---|---|---|---|---|---|---|
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)89267-5] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10869194] |
NPO32595 | junellia tridens | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11141098] |
NPO6003 | Halorosellinia oceanica | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11454459] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12882150] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15666542] |
NPO3125 | Scaphechinus mirabilis | Species | Scutellidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16180820] |
NPO10814 | Ilex latifolia | Species | Aquifoliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[16252920] |
NPO12610 | Diospyros dendo | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16441080] |
NPO12830 | Styrax tonkinensis | Species | Styracaceae | Eukaryota | resin | n.a. | n.a. |
PMID[16724846] |
NPO3029 | Daedalea dickinsii | Species | Coriolaceae | Eukaryota | n.a. | mycelium | n.a. |
PMID[17986791] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[18588343] |
NPO17954 | Narcissus tazetta | Species | Amaryllidaceae | Eukaryota | n.a. | Turkey | n.a. |
PMID[19299148] |
NPO6003 | Halorosellinia oceanica | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19331340] |
NPO18521 | Capparis flavicans | Species | Capparaceae | Eukaryota | aerial parts | Khon Kaen Province, Thailand | 2006-Aug |
PMID[19943620] |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[21070010] |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21070010] |
NPO6876 | Ixora coccinea | Species | Rubiaceae | Eukaryota | aerial parts | collected on the campus of Kaohsiung Medical University, Taiwan | 2007-Oct |
PMID[21106454] |
NPO6003 | Halorosellinia oceanica | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21265556] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27617953] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27700077] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28225280] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[28257196] |
NPO18077 | Liquidambar formosana | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29019685] |
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] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | trunk bark | n.a. |
PMID[556731] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | Tuber | n.a. | n.a. | Database[FooDB] |
NPO22136 | Hedysarum alpinum | Species | Fabaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | Tubers | n.a. | Database[FooDB] | |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29219 | Primula veris | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27864 | Resina liquidambaris | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO29352 | Uncaria sinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17954 | Narcissus tazetta | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11291 | Styrax benzoin | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5200 | Diphylleia grayi | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18077 | Liquidambar formosana | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10814 | Ilex latifolia | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17392 | Ipomoea hederacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14777 | Oleum storax | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29219 | Primula veris | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14777 | Oleum storax | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5200 | Diphylleia grayi | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29352 | Uncaria sinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO829 | Vaccaria hispanica | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16834 | Baccharis sarothroides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27864 | Resina liquidambaris | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17392 | Ipomoea hederacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17954 | Narcissus tazetta | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12830 | Styrax tonkinensis | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11291 | Styrax benzoin | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10814 | Ilex latifolia | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18077 | Liquidambar formosana | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12830 | Styrax tonkinensis | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18077 | Liquidambar formosana | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO5200 | Diphylleia grayi | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29352 | Uncaria sinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11291 | Styrax benzoin | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17392 | Ipomoea hederacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29352 | Uncaria sinensis | Species | Rubiaceae | 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] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO829 | Vaccaria hispanica | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11291 | Styrax benzoin | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18077 | Liquidambar formosana | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12830 | Styrax tonkinensis | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3125 | Scaphechinus mirabilis | Species | Scutellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1349 | Zanthoxylum zanthoxyloides | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4359 | Solanum tuberosum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29219 | Primula veris | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18307 | Peltigera venosa | Species | Peltigeraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17720 | Andropogon laniger | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17604 | Lasioderma serricorne | Species | Anobiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18077 | Liquidambar formosana | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14426 | Halictus sexcinctus | Species | Halictidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6003 | Halorosellinia oceanica | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13976 | Sonchus gummifer | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15625 | Umbilicaria spodochroa | Species | Umbilicariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10814 | Ilex latifolia | Species | Aquifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6876 | Ixora coccinea | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17954 | Narcissus tazetta | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19129 | Oxytropis pseudoglandulosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22136 | Hedysarum alpinum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14112 | Uncaria rhynchophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18712 | Malus sieboldii | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12610 | Diospyros dendo | Species | Ebenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3113 | Xyris semifuscata | Species | Xyridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16834 | Baccharis sarothroides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13989 | Uncaria macrophylla | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12836 | Mentha javanica | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11291 | Styrax benzoin | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10670 | Bidens frondosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15360 | Stephania hispidula | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29352 | Uncaria sinensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12830 | Styrax tonkinensis | Species | Styracaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18521 | Capparis flavicans | Species | Capparaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13598 | Pedicularis plicata | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO829 | Vaccaria hispanica | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3568 | Myristica dactyloides | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5200 | Diphylleia grayi | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12019 | Orontium japonicum | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3029 | Daedalea dickinsii | Species | Coriolaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17392 | Ipomoea hederacea | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13061 | Balanocarpus zeylanicus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12781 | Schefflera heptaphylla | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15944 | Primnoa resedaeformis | Species | Primnoidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12652 | Xylosalsola richteri | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10256 | Liquidambar orientalis | Species | Altingiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15495 | Narcissus cantabricus | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16655 | Rabdosia flexicaulis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1604 | Micranthes stellaris | Species | Saxifragaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT916 | Cell Line | SK-MEL | Homo sapiens | IC50 | = | 31000.0 | nM | PMID[454276] |
NPT3517 | Individual Protein | Nitric oxide synthase, inducible | Homo sapiens | IC50 | = | 37000.0 | nM | PMID[454277] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 17900.0 | nM | PMID[454278] |
NPT759 | Cell Line | H9 | Homo sapiens | EC50 | = | 0.11 | ug.mL-1 | PMID[454281] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 18000.0 | nM | PMID[454282] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 3500.0 | nM | PMID[454283] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 5320.0 | nM | PMID[454284] |
NPT1210 | Individual Protein | T-cell protein-tyrosine phosphatase | Homo sapiens | IC50 | = | 5630.0 | nM | PMID[454284] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | > | 20.0 | ug.mL-1 | PMID[454286] |
NPT1031 | Cell Line | Ca9-22 | Homo sapiens | IC50 | = | 18.04 | ug.mL-1 | PMID[454286] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 20.0 | ug.mL-1 | PMID[454286] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 20.0 | ug.mL-1 | PMID[454286] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | IC50 | > | 20.0 | ug.mL-1 | PMID[454286] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 8.67 | % | PMID[454287] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 17782.79 | nM | PMID[454288] |
NPT2681 | Individual Protein | Glycogen phosphorylase, muscle form | Oryctolagus cuniculus | IC50 | = | 17900.0 | nM | PMID[454288] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 5320.0 | nM | PMID[454289] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 38500.0 | nM | PMID[454291] |
NPT1182 | Cell Line | J774.A1 | Mus musculus | IC50 | = | 38800.0 | nM | PMID[454291] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 89600.0 | nM | PMID[454291] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | IC50 | = | 15100.0 | nM | PMID[454294] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 45100.0 | nM | PMID[454294] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[454294] |
NPT111 | Cell Line | K562 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[454294] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 49500.0 | nM | PMID[454294] |
NPT1045 | Cell Line | U2OS | Homo sapiens | IC50 | = | 48500.0 | nM | PMID[454294] |
NPT1160 | Cell Line | BJ | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[454294] |
NPT171 | Cell Line | MRC5 | Homo sapiens | IC50 | > | 50000.0 | nM | PMID[454294] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 5000.0 | nM | PMID[454273] |
NPT32 | Organism | Mus musculus | Mus musculus | IC50 | = | 37100.0 | nM | PMID[454274] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 16.0 | % | PMID[454275] |
NPT32 | Organism | Mus musculus | Mus musculus | IC50 | = | 37000.0 | nM | PMID[454275] |
NPT451 | Organism | Helicobacter pylori | Helicobacter pylori | MBC | = | 0.292 | mg/ml | PMID[454279] |
NPT88 | Organism | Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | = | 16.0 | ug.mL-1 | PMID[454280] |
NPT27 | Others | Unspecified | Ratio IC50/EC50 | = | 7.3 | n.a. | PMID[454281] | |
NPT24 | Organism | Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | = | 0.8 | ug.mL-1 | PMID[454281] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | = | 1.4 | % | PMID[454285] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | = | 79.2 | % | PMID[454285] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 20.0 | ug.mL-1 | PMID[454286] |
NPT191 | Organism | Hepatitis C virus | Hepatitis C virus | Inhibition | = | 0.0 | % | PMID[454290] |
NPT27 | Others | Unspecified | IC50 | = | 87720.0 | nM | PMID[454291] | |
NPT677 | Individual Protein | Coagulation factor III | Homo sapiens | IC50 | = | 0.221 | nM | PMID[454292] |
NPT2 | Others | Unspecified | IC50 | = | 17400.0 | nM | PMID[454294] | |
NPT2 | Others | Unspecified | IC50 | = | 21500.0 | nM | PMID[454294] | |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 4.98 | % | PMID[454295] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -0.11 | % | PMID[454296] |
NPT2 | Others | Unspecified | Inhibition | = | 25.0 | % | PMID[454297] |
☑ 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 NPC267691 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 | NPC274050 |
1.0 | High Similarity | NPC162632 |
1.0 | High Similarity | NPC263272 |
0.9868 | High Similarity | NPC69101 |
0.9868 | High Similarity | NPC251779 |
0.974 | High Similarity | NPC70834 |
0.9733 | High Similarity | NPC16394 |
0.9615 | High Similarity | NPC96095 |
0.9481 | High Similarity | NPC471898 |
0.9474 | High Similarity | NPC231431 |
0.9467 | High Similarity | NPC471899 |
0.9467 | High Similarity | NPC471897 |
0.9467 | High Similarity | NPC107039 |
0.9351 | High Similarity | NPC37038 |
0.9351 | High Similarity | NPC267517 |
0.9342 | High Similarity | NPC110094 |
0.9342 | High Similarity | NPC260385 |
0.9342 | High Similarity | NPC280654 |
0.9333 | High Similarity | NPC89294 |
0.9259 | High Similarity | NPC158141 |
0.9259 | High Similarity | NPC173089 |
0.925 | High Similarity | NPC474537 |
0.9241 | High Similarity | NPC200752 |
0.9231 | High Similarity | NPC142244 |
0.9231 | High Similarity | NPC3915 |
0.9221 | High Similarity | NPC199595 |
0.9146 | High Similarity | NPC1753 |
0.9146 | High Similarity | NPC474474 |
0.9146 | High Similarity | NPC474511 |
0.9114 | High Similarity | NPC310989 |
0.9103 | High Similarity | NPC104545 |
0.9036 | High Similarity | NPC281524 |
0.9036 | High Similarity | NPC474700 |
0.9024 | High Similarity | NPC142415 |
0.9024 | High Similarity | NPC18064 |
0.9024 | High Similarity | NPC242468 |
0.9024 | High Similarity | NPC171203 |
0.9024 | High Similarity | NPC98442 |
0.9024 | High Similarity | NPC51700 |
0.9024 | High Similarity | NPC307426 |
0.9024 | High Similarity | NPC130577 |
0.9024 | High Similarity | NPC102683 |
0.9024 | High Similarity | NPC68160 |
0.9024 | High Similarity | NPC88716 |
0.9024 | High Similarity | NPC293564 |
0.8987 | High Similarity | NPC278459 |
0.8987 | High Similarity | NPC221647 |
0.8987 | High Similarity | NPC147066 |
0.8961 | High Similarity | NPC165711 |
0.8947 | High Similarity | NPC192540 |
0.8947 | High Similarity | NPC279666 |
0.8933 | High Similarity | NPC36310 |
0.8929 | High Similarity | NPC46441 |
0.8929 | High Similarity | NPC193750 |
0.8929 | High Similarity | NPC291028 |
0.8929 | High Similarity | NPC198818 |
0.8916 | High Similarity | NPC290690 |
0.8916 | High Similarity | NPC473242 |
0.8916 | High Similarity | NPC246708 |
0.8916 | High Similarity | NPC470629 |
0.8916 | High Similarity | NPC182797 |
0.8916 | High Similarity | NPC17733 |
0.8916 | High Similarity | NPC40552 |
0.8916 | High Similarity | NPC474512 |
0.8916 | High Similarity | NPC181225 |
0.8916 | High Similarity | NPC52169 |
0.8902 | High Similarity | NPC72638 |
0.8889 | High Similarity | NPC156981 |
0.8889 | High Similarity | NPC312660 |
0.8889 | High Similarity | NPC180834 |
0.8861 | High Similarity | NPC477057 |
0.8831 | High Similarity | NPC69143 |
0.8824 | High Similarity | NPC4036 |
0.8824 | High Similarity | NPC474525 |
0.8824 | High Similarity | NPC233455 |
0.8824 | High Similarity | NPC145067 |
0.8824 | High Similarity | NPC65120 |
0.8824 | High Similarity | NPC158030 |
0.8824 | High Similarity | NPC471588 |
0.8824 | High Similarity | NPC105189 |
0.8824 | High Similarity | NPC38754 |
0.8824 | High Similarity | NPC6255 |
0.8816 | High Similarity | NPC283908 |
0.8816 | High Similarity | NPC251970 |
0.8816 | High Similarity | NPC183503 |
0.8816 | High Similarity | NPC161923 |
0.8816 | High Similarity | NPC255168 |
0.8816 | High Similarity | NPC476046 |
0.8816 | High Similarity | NPC241854 |
0.8816 | High Similarity | NPC103958 |
0.881 | High Similarity | NPC274330 |
0.881 | High Similarity | NPC95246 |
0.881 | High Similarity | NPC234346 |
0.881 | High Similarity | NPC293048 |
0.881 | High Similarity | NPC270768 |
0.881 | High Similarity | NPC290972 |
0.881 | High Similarity | NPC61543 |
0.881 | High Similarity | NPC161751 |
0.881 | High Similarity | NPC263393 |
0.881 | High Similarity | NPC130520 |
0.881 | High Similarity | NPC470588 |
0.881 | High Similarity | NPC25906 |
0.881 | High Similarity | NPC59263 |
0.881 | High Similarity | NPC225585 |
0.881 | High Similarity | NPC127689 |
0.881 | High Similarity | NPC143232 |
0.881 | High Similarity | NPC64872 |
0.881 | High Similarity | NPC198664 |
0.881 | High Similarity | NPC121798 |
0.881 | High Similarity | NPC474972 |
0.88 | High Similarity | NPC160817 |
0.8795 | High Similarity | NPC71507 |
0.878 | High Similarity | NPC133954 |
0.878 | High Similarity | NPC274724 |
0.8765 | High Similarity | NPC53733 |
0.875 | High Similarity | NPC201912 |
0.875 | High Similarity | NPC38350 |
0.8734 | High Similarity | NPC192744 |
0.8734 | High Similarity | NPC477371 |
0.8721 | High Similarity | NPC272075 |
0.8721 | High Similarity | NPC214756 |
0.8721 | High Similarity | NPC169343 |
0.8721 | High Similarity | NPC118490 |
0.8721 | High Similarity | NPC295643 |
0.8706 | High Similarity | NPC227467 |
0.8706 | High Similarity | NPC290614 |
0.8706 | High Similarity | NPC126369 |
0.8706 | High Similarity | NPC130278 |
0.8706 | High Similarity | NPC86372 |
0.8706 | High Similarity | NPC120968 |
0.8706 | High Similarity | NPC210037 |
0.8706 | High Similarity | NPC474728 |
0.8706 | High Similarity | NPC113989 |
0.8706 | High Similarity | NPC273621 |
0.8706 | High Similarity | NPC120840 |
0.8706 | High Similarity | NPC172361 |
0.8706 | High Similarity | NPC18872 |
0.8706 | High Similarity | NPC470589 |
0.8706 | High Similarity | NPC477872 |
0.8706 | High Similarity | NPC111110 |
0.8706 | High Similarity | NPC7260 |
0.8675 | High Similarity | NPC74363 |
0.8675 | High Similarity | NPC324063 |
0.8675 | High Similarity | NPC475862 |
0.8675 | High Similarity | NPC213412 |
0.8659 | High Similarity | NPC477289 |
0.8642 | High Similarity | NPC320514 |
0.8642 | High Similarity | NPC260956 |
0.8625 | High Similarity | NPC18955 |
0.8621 | High Similarity | NPC148964 |
0.8621 | High Similarity | NPC74751 |
0.8621 | High Similarity | NPC474529 |
0.8608 | High Similarity | NPC321514 |
0.8608 | High Similarity | NPC179028 |
0.8605 | High Similarity | NPC60755 |
0.8605 | High Similarity | NPC288833 |
0.8605 | High Similarity | NPC187722 |
0.8605 | High Similarity | NPC228784 |
0.8605 | High Similarity | NPC235884 |
0.8605 | High Similarity | NPC155120 |
0.8605 | High Similarity | NPC470590 |
0.8605 | High Similarity | NPC472149 |
0.8605 | High Similarity | NPC285184 |
0.8605 | High Similarity | NPC324341 |
0.8605 | High Similarity | NPC282616 |
0.8605 | High Similarity | NPC966 |
0.8605 | High Similarity | NPC300351 |
0.8605 | High Similarity | NPC77099 |
0.8605 | High Similarity | NPC52021 |
0.8605 | High Similarity | NPC84319 |
0.8605 | High Similarity | NPC25299 |
0.8605 | High Similarity | NPC71074 |
0.8605 | High Similarity | NPC306541 |
0.859 | High Similarity | NPC309399 |
0.859 | High Similarity | NPC180886 |
0.8588 | High Similarity | NPC112454 |
0.8588 | High Similarity | NPC477973 |
0.8588 | High Similarity | NPC30522 |
0.8588 | High Similarity | NPC474686 |
0.8571 | High Similarity | NPC73064 |
0.8554 | High Similarity | NPC29447 |
0.8554 | High Similarity | NPC469993 |
0.8537 | High Similarity | NPC69279 |
0.8537 | High Similarity | NPC83569 |
0.8533 | High Similarity | NPC286814 |
0.8523 | High Similarity | NPC139570 |
0.8523 | High Similarity | NPC148523 |
0.8519 | High Similarity | NPC477372 |
0.8506 | High Similarity | NPC118519 |
0.8506 | High Similarity | NPC158059 |
0.8506 | High Similarity | NPC307335 |
0.8506 | High Similarity | NPC275809 |
0.8506 | High Similarity | NPC86368 |
0.8506 | High Similarity | NPC229281 |
0.8506 | High Similarity | NPC74855 |
0.8506 | High Similarity | NPC474436 |
0.8506 | High Similarity | NPC263780 |
0.8506 | High Similarity | NPC49776 |
0.8506 | High Similarity | NPC298554 |
0.8506 | High Similarity | NPC136313 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC267691 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 |
---|---|---|---|
0.8824 | High Similarity | NPD7515 | Phase 2 |
0.8621 | High Similarity | NPD7748 | Approved |
0.8588 | High Similarity | NPD7285 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD7902 | Approved |
0.8046 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.8022 | Intermediate Similarity | NPD7614 | Phase 1 |
0.8 | Intermediate Similarity | NPD7901 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD4786 | Approved |
0.8 | Intermediate Similarity | NPD7900 | Approved |
0.7976 | Intermediate Similarity | NPD3667 | Approved |
0.7976 | Intermediate Similarity | NPD4223 | Phase 3 |
0.7976 | Intermediate Similarity | NPD4221 | Approved |
0.7952 | Intermediate Similarity | NPD4695 | Discontinued |
0.7907 | Intermediate Similarity | NPD5329 | Approved |
0.7907 | Intermediate Similarity | NPD7520 | Clinical (unspecified phase) |
0.7889 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7816 | Intermediate Similarity | NPD6409 | Approved |
0.7816 | Intermediate Similarity | NPD7146 | Approved |
0.7816 | Intermediate Similarity | NPD5330 | Approved |
0.7816 | Intermediate Similarity | NPD6684 | Approved |
0.7816 | Intermediate Similarity | NPD6098 | Approved |
0.7816 | Intermediate Similarity | NPD7334 | Approved |
0.7816 | Intermediate Similarity | NPD7521 | Approved |
0.7791 | Intermediate Similarity | NPD3133 | Approved |
0.7791 | Intermediate Similarity | NPD4197 | Approved |
0.7791 | Intermediate Similarity | NPD3666 | Approved |
0.7791 | Intermediate Similarity | NPD3665 | Phase 1 |
0.7727 | Intermediate Similarity | NPD3573 | Approved |
0.7711 | Intermediate Similarity | NPD3617 | Approved |
0.764 | Intermediate Similarity | NPD6903 | Approved |
0.764 | Intermediate Similarity | NPD5737 | Approved |
0.764 | Intermediate Similarity | NPD6672 | Approved |
0.7619 | Intermediate Similarity | NPD7645 | Phase 2 |
0.7614 | Intermediate Similarity | NPD5205 | Approved |
0.7614 | Intermediate Similarity | NPD4690 | Approved |
0.7614 | Intermediate Similarity | NPD4688 | Approved |
0.7614 | Intermediate Similarity | NPD4519 | Discontinued |
0.7614 | Intermediate Similarity | NPD4623 | Approved |
0.7614 | Intermediate Similarity | NPD4693 | Phase 3 |
0.7614 | Intermediate Similarity | NPD4138 | Approved |
0.7614 | Intermediate Similarity | NPD3618 | Phase 1 |
0.7614 | Intermediate Similarity | NPD4689 | Approved |
0.7582 | Intermediate Similarity | NPD5284 | Approved |
0.7582 | Intermediate Similarity | NPD5281 | Approved |
0.7556 | Intermediate Similarity | NPD6904 | Approved |
0.7556 | Intermediate Similarity | NPD6673 | Approved |
0.7556 | Intermediate Similarity | NPD5328 | Approved |
0.7556 | Intermediate Similarity | NPD6080 | Approved |
0.7553 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7553 | Intermediate Similarity | NPD6084 | Phase 2 |
0.7447 | Intermediate Similarity | NPD7732 | Phase 3 |
0.7444 | Intermediate Similarity | NPD5208 | Approved |
0.7436 | Intermediate Similarity | NPD4224 | Phase 2 |
0.7416 | Intermediate Similarity | NPD5690 | Phase 2 |
0.7416 | Intermediate Similarity | NPD3574 | Clinical (unspecified phase) |
0.7416 | Intermediate Similarity | NPD5280 | Approved |
0.7416 | Intermediate Similarity | NPD4694 | Approved |
0.7391 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7391 | Intermediate Similarity | NPD8035 | Phase 2 |
0.7391 | Intermediate Similarity | NPD6079 | Approved |
0.7386 | Intermediate Similarity | NPD3668 | Phase 3 |
0.7375 | Intermediate Similarity | NPD4137 | Phase 3 |
0.7363 | Intermediate Similarity | NPD4753 | Phase 2 |
0.734 | Intermediate Similarity | NPD5695 | Phase 3 |
0.7292 | Intermediate Similarity | NPD5696 | Approved |
0.7284 | Intermediate Similarity | NPD4747 | Approved |
0.7284 | Intermediate Similarity | NPD4691 | Approved |
0.7273 | Intermediate Similarity | NPD4788 | Approved |
0.725 | Intermediate Similarity | NPD3621 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD4139 | Approved |
0.7241 | Intermediate Similarity | NPD4692 | Approved |
0.7222 | Intermediate Similarity | NPD5279 | Phase 3 |
0.7209 | Intermediate Similarity | NPD4195 | Approved |
0.7204 | Intermediate Similarity | NPD5693 | Phase 1 |
0.7204 | Intermediate Similarity | NPD6050 | Approved |
0.7195 | Intermediate Similarity | NPD6081 | Approved |
0.7195 | Intermediate Similarity | NPD4243 | Approved |
0.7158 | Intermediate Similarity | NPD6356 | Clinical (unspecified phase) |
0.7128 | Intermediate Similarity | NPD4202 | Approved |
0.7097 | Intermediate Similarity | NPD5207 | Approved |
0.7097 | Intermediate Similarity | NPD5692 | Phase 3 |
0.7053 | Intermediate Similarity | NPD6001 | Approved |
0.7045 | Intermediate Similarity | NPD8028 | Phase 2 |
0.703 | Intermediate Similarity | NPD6402 | Approved |
0.703 | Intermediate Similarity | NPD5739 | Approved |
0.703 | Intermediate Similarity | NPD6675 | Approved |
0.703 | Intermediate Similarity | NPD7128 | Approved |
0.7024 | Intermediate Similarity | NPD4058 | Approved |
0.7024 | Intermediate Similarity | NPD5733 | Approved |
0.7024 | Intermediate Similarity | NPD4785 | Approved |
0.7024 | Intermediate Similarity | NPD4784 | Approved |
0.7021 | Intermediate Similarity | NPD6411 | Approved |
0.7021 | Intermediate Similarity | NPD5694 | Approved |
0.7 | Intermediate Similarity | NPD7331 | Phase 2 |
0.6979 | Remote Similarity | NPD5210 | Approved |
0.6979 | Remote Similarity | NPD4629 | Approved |
0.6966 | Remote Similarity | NPD4752 | Clinical (unspecified phase) |
0.6941 | Remote Similarity | NPD7339 | Approved |
0.6941 | Remote Similarity | NPD6942 | Approved |
0.6939 | Remote Similarity | NPD7638 | Approved |
0.6915 | Remote Similarity | NPD4096 | Approved |
0.6907 | Remote Similarity | NPD5221 | Approved |
0.6907 | Remote Similarity | NPD5222 | Approved |
0.6907 | Remote Similarity | NPD5220 | Clinical (unspecified phase) |
0.6907 | Remote Similarity | NPD4697 | Phase 3 |
0.6893 | Remote Similarity | NPD6899 | Approved |
0.6893 | Remote Similarity | NPD6881 | Approved |
0.6893 | Remote Similarity | NPD7320 | Approved |
0.6875 | Remote Similarity | NPD7341 | Phase 2 |
0.6869 | Remote Similarity | NPD7640 | Approved |
0.6869 | Remote Similarity | NPD7639 | Approved |
0.6869 | Remote Similarity | NPD6404 | Discontinued |
0.686 | Remote Similarity | NPD3701 | Clinical (unspecified phase) |
0.6837 | Remote Similarity | NPD5173 | Approved |
0.6837 | Remote Similarity | NPD4755 | Approved |
0.6829 | Remote Similarity | NPD5361 | Clinical (unspecified phase) |
0.6829 | Remote Similarity | NPD5360 | Phase 3 |
0.6827 | Remote Similarity | NPD6373 | Approved |
0.6827 | Remote Similarity | NPD6372 | Approved |
0.6824 | Remote Similarity | NPD6113 | Clinical (unspecified phase) |
0.6824 | Remote Similarity | NPD4687 | Approved |
0.6809 | Remote Similarity | NPD5764 | Clinical (unspecified phase) |
0.6809 | Remote Similarity | NPD6101 | Approved |
0.6796 | Remote Similarity | NPD6412 | Phase 2 |
0.6796 | Remote Similarity | NPD5701 | Approved |
0.6796 | Remote Similarity | NPD5697 | Approved |
0.6786 | Remote Similarity | NPD5276 | Approved |
0.6771 | Remote Similarity | NPD5133 | Approved |
0.6762 | Remote Similarity | NPD7290 | Approved |
0.6762 | Remote Similarity | NPD7102 | Approved |
0.6762 | Remote Similarity | NPD6883 | Approved |
0.6744 | Remote Similarity | NPD5275 | Approved |
0.6744 | Remote Similarity | NPD4190 | Phase 3 |
0.6742 | Remote Similarity | NPD7525 | Registered |
0.6731 | Remote Similarity | NPD6011 | Approved |
0.6705 | Remote Similarity | NPD5784 | Clinical (unspecified phase) |
0.6702 | Remote Similarity | NPD4518 | Approved |
0.67 | Remote Similarity | NPD5285 | Approved |
0.67 | Remote Similarity | NPD4696 | Approved |
0.67 | Remote Similarity | NPD5286 | Approved |
0.67 | Remote Similarity | NPD4700 | Approved |
0.6698 | Remote Similarity | NPD6847 | Approved |
0.6698 | Remote Similarity | NPD6649 | Approved |
0.6698 | Remote Similarity | NPD6650 | Approved |
0.6698 | Remote Similarity | NPD6617 | Approved |
0.6698 | Remote Similarity | NPD6869 | Approved |
0.6698 | Remote Similarity | NPD6401 | Clinical (unspecified phase) |
0.6698 | Remote Similarity | NPD8130 | Phase 1 |
0.6667 | Remote Similarity | NPD4789 | Approved |
0.6667 | Remote Similarity | NPD4244 | Approved |
0.6667 | Remote Similarity | NPD6014 | Approved |
0.6667 | Remote Similarity | NPD6012 | Approved |
0.6667 | Remote Similarity | NPD6052 | Approved |
0.6667 | Remote Similarity | NPD6117 | Approved |
0.6667 | Remote Similarity | NPD6013 | Approved |
0.6667 | Remote Similarity | NPD4245 | Approved |
0.6667 | Remote Similarity | NPD8132 | Clinical (unspecified phase) |
0.6637 | Remote Similarity | NPD8328 | Phase 3 |
0.6636 | Remote Similarity | NPD6882 | Approved |
0.6636 | Remote Similarity | NPD8297 | Approved |
0.6634 | Remote Similarity | NPD5223 | Approved |
0.6633 | Remote Similarity | NPD5654 | Approved |
0.6591 | Remote Similarity | NPD6116 | Phase 1 |
0.6588 | Remote Similarity | NPD4809 | Clinical (unspecified phase) |
0.6588 | Remote Similarity | NPD5777 | Approved |
0.6588 | Remote Similarity | NPD4808 | Clinical (unspecified phase) |
0.6569 | Remote Similarity | NPD5224 | Approved |
0.6569 | Remote Similarity | NPD4633 | Approved |
0.6569 | Remote Similarity | NPD5211 | Phase 2 |
0.6569 | Remote Similarity | NPD5091 | Approved |
0.6569 | Remote Similarity | NPD5226 | Approved |
0.6569 | Remote Similarity | NPD5225 | Approved |
0.6559 | Remote Similarity | NPD1694 | Approved |
0.6552 | Remote Similarity | NPD8039 | Approved |
0.6548 | Remote Similarity | NPD3698 | Phase 2 |
0.6548 | Remote Similarity | NPD3700 | Clinical (unspecified phase) |
0.6548 | Remote Similarity | NPD3699 | Clinical (unspecified phase) |
0.6545 | Remote Similarity | NPD7115 | Discovery |
0.6517 | Remote Similarity | NPD6114 | Approved |
0.6517 | Remote Similarity | NPD6697 | Approved |
0.6517 | Remote Similarity | NPD6118 | Approved |
0.6517 | Remote Similarity | NPD6115 | Approved |
0.6505 | Remote Similarity | NPD5175 | Approved |
0.6505 | Remote Similarity | NPD4754 | Approved |
0.6505 | Remote Similarity | NPD5174 | Approved |
0.65 | Remote Similarity | NPD5959 | Approved |
0.6476 | Remote Similarity | NPD6614 | Approved |
0.6463 | Remote Similarity | NPD3171 | Clinical (unspecified phase) |
0.6458 | Remote Similarity | NPD6051 | Approved |
0.6455 | Remote Similarity | NPD6868 | Approved |
0.6447 | Remote Similarity | NPD4266 | Approved |
0.6447 | Remote Similarity | NPD3194 | Approved |
0.6447 | Remote Similarity | NPD3195 | Phase 2 |
0.6447 | Remote Similarity | NPD3196 | Approved |
0.6442 | Remote Similarity | NPD5141 | Approved |
0.6437 | Remote Similarity | NPD6924 | Approved |
0.6437 | Remote Similarity | NPD6926 | Approved |
0.6429 | Remote Similarity | NPD5778 | Approved |
0.6429 | Remote Similarity | NPD5779 | Approved |
0.6422 | Remote Similarity | NPD6858 | 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.