Molecular Weight:   | 314.22 |
Volume:   | 359.057 |
LogP:   | 6.834 |
LogD:   | 4.681 |
LogS:   | -3.343 |
# Rotatable Bonds:   | 6 |
TPSA:   | 40.46 |
# H-Bond Aceptor:   | 2 |
# H-Bond Donor:   | 2 |
# Rings:   | 2 |
# Heavy Atoms:   | 2 |
QED Drug-Likeness Score:   | 0.511 |
Synthetic Accessibility Score:   | 3.461 |
Fsp3:   | 0.524 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.826 |
MDCK Permeability:   | 1.871312088042032e-05 |
Pgp-inhibitor:   | 0.992 |
Pgp-substrate:   | 0.023 |
Human Intestinal Absorption (HIA):   | 0.006 |
20% Bioavailability (F20%):   | 0.999 |
30% Bioavailability (F30%):   | 0.999 |
Blood-Brain-Barrier Penetration (BBB):   | 0.242 |
Plasma Protein Binding (PPB):   | 99.01436614990234% |
Volume Distribution (VD):   | 7.628 |
Pgp-substrate:   | 1.1507015228271484% |
CYP1A2-inhibitor:   | 0.902 |
CYP1A2-substrate:   | 0.935 |
CYP2C19-inhibitor:   | 0.952 |
CYP2C19-substrate:   | 0.835 |
CYP2C9-inhibitor:   | 0.852 |
CYP2C9-substrate:   | 0.97 |
CYP2D6-inhibitor:   | 0.851 |
CYP2D6-substrate:   | 0.601 |
CYP3A4-inhibitor:   | 0.682 |
CYP3A4-substrate:   | 0.307 |
Clearance (CL):   | 5.382 |
Half-life (T1/2):   | 0.137 |
hERG Blockers:   | 0.127 |
Human Hepatotoxicity (H-HT):   | 0.461 |
Drug-inuced Liver Injury (DILI):   | 0.168 |
AMES Toxicity:   | 0.059 |
Rat Oral Acute Toxicity:   | 0.385 |
Maximum Recommended Daily Dose:   | 0.966 |
Skin Sensitization:   | 0.896 |
Carcinogencity:   | 0.071 |
Eye Corrosion:   | 0.009 |
Eye Irritation:   | 0.854 |
Respiratory Toxicity:   | 0.891 |
Natural Product ID:   | NPC299568 |
Common Name*:   | Cannabidiol |
IUPAC Name:   | 2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol |
Synonyms:   | Cannabidiol; CBD; GWP42003-P |
Standard InCHIKey:   | QHMBSVQNZZTUGM-ZWKOTPCHSA-N |
Standard InCHI:   | InChI=1S/C21H30O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-13,17-18,22-23H,2,5-10H2,1,3-4H3/t17-,18+/m0/s1 |
SMILES:   | CCCCCc1cc(O)c(c(c1)O)[C@@H]1C=C(C)CC[C@H]1C(=C)C |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL190461 |
PubChem CID:   |
644019 |
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 |
---|---|---|---|---|---|---|---|---|
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1021/np50031a011] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18303850] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18681481] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19344127] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[21902175] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26000707] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32880179] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7513 | Cannabis sativa | Species | Cannabaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT1361 | Individual Protein | Cannabinoid CB1 receptor | Rattus norvegicus | Ki | = | 1265.0 | nM | PMID[500872] |
NPT1169 | Individual Protein | Cannabinoid CB2 receptor | Mus musculus | Ki | = | 230.0 | nM | PMID[500872] |
NPT232 | Individual Protein | Cannabinoid CB1 receptor | Homo sapiens | Log Ki | = | 3.64 | nM | PMID[500876] |
NPT1287 | Individual Protein | Cannabinoid CB2 receptor | Homo sapiens | Log Ki | = | 3.46 | nM | PMID[500876] |
NPT1363 | Individual Protein | Anandamide amidohydrolase | Mus musculus | Inhibition | = | 66.0 | % | PMID[500877] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | Activity | = | 12.0 | % | PMID[500878] |
NPT1361 | Individual Protein | Cannabinoid CB1 receptor | Rattus norvegicus | Ki | > | 10000.0 | nM | PMID[500878] |
NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | EC50 | = | 96.0 | nM | PMID[500880] |
NPT4120 | Individual Protein | G-protein coupled receptor 55 | Homo sapiens | EC50 | = | 445.0 | nM | PMID[500881] |
NPT1287 | Individual Protein | Cannabinoid CB2 receptor | Homo sapiens | Ki | = | 10000.0 | nM | PMID[500881] |
NPT232 | Individual Protein | Cannabinoid CB1 receptor | Homo sapiens | Ki | = | 2400.0 | nM | PMID[500881] |
NPT1287 | Individual Protein | Cannabinoid CB2 receptor | Homo sapiens | Ki | = | 2860.0 | nM | PMID[500884] |
NPT232 | Individual Protein | Cannabinoid CB1 receptor | Homo sapiens | Ki | = | 4350.0 | nM | PMID[500884] |
NPT2719 | Individual Protein | Voltage-gated L-type calcium channel alpha-1C subunit | Rattus norvegicus | IC50 | = | 100.0 | nM | PMID[500887] |
NPT616 | Cell Line | MDCK | Canis lupus familiaris | Papp | < | 2.23 | ucm/s | PMID[500888] |
NPT616 | Cell Line | MDCK | Canis lupus familiaris | Ratio | = | 0.0 | n.a. | PMID[500888] |
NPT1361 | Individual Protein | Cannabinoid CB1 receptor | Rattus norvegicus | Ki | > | 10000.0 | nM | PMID[500888] |
NPT1603 | Individual Protein | Cytochrome P450 1A1 | Homo sapiens | Ki | = | 150.0 | nM | PMID[500889] |
NPT519 | Cell Line | SH-SY5Y | Homo sapiens | IC50 | = | 48000.0 | nM | PMID[500890] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 42800.0 | nM | PMID[500890] |
NPT306 | Cell Line | PC-3 | Homo sapiens | IC50 | = | 12000.0 | nM | PMID[500890] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 55000.0 | nM | PMID[500890] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 40000.0 | nM | PMID[500890] |
NPT5198 | Cell Line | OVCAR | Homo sapiens | IC50 | = | 50000.0 | nM | PMID[500890] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 18000.0 | nM | PMID[500890] |
NPT1260 | Individual Protein | Anandamide amidohydrolase | Rattus norvegicus | IC50 | = | 53200.0 | nM | PMID[500893] |
NPT2982 | Individual Protein | Sn1-specific diacylglycerol lipase alpha | Homo sapiens | Emax | = | 0.0 | % | PMID[500893] |
NPT2982 | Individual Protein | Sn1-specific diacylglycerol lipase alpha | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[500893] |
NPT1287 | Individual Protein | Cannabinoid CB2 receptor | Homo sapiens | Ki | = | 372.0 | nM | PMID[500893] |
NPT232 | Individual Protein | Cannabinoid CB1 receptor | Homo sapiens | Ki | = | 1459.0 | nM | PMID[500893] |
NPT1260 | Individual Protein | Anandamide amidohydrolase | Rattus norvegicus | Emax | = | 68.6 | % | PMID[500893] |
NPT4445 | Individual Protein | N-acylsphingosine-amidohydrolase | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[500893] |
NPT4445 | Individual Protein | N-acylsphingosine-amidohydrolase | Homo sapiens | Emax | = | 47.2 | % | PMID[500893] |
NPT521 | Cell Line | RBL-2H3 | Rattus norvegicus | IC50 | = | 25300.0 | nM | PMID[500893] |
NPT521 | Cell Line | RBL-2H3 | Rattus norvegicus | Emax | = | 49.9 | % | PMID[500893] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 96.5 | % | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 97.6 | % | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 103.1 | % | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 99.9 | % | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | > | 97.0 | % | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 41.2 | pg/ml | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 43.5 | pg/ml | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 32.9 | pg/ml | PMID[500899] |
NPT584 | Individual Protein | NACHT, LRR and PYD domains-containing protein 3 | Homo sapiens | Inhibition | = | 63.9 | % | PMID[500899] |
NPT584 | Individual Protein | NACHT, LRR and PYD domains-containing protein 3 | Homo sapiens | Inhibition | = | 64.1 | % | PMID[500899] |
NPT584 | Individual Protein | NACHT, LRR and PYD domains-containing protein 3 | Homo sapiens | Inhibition | = | 83.1 | % | PMID[500899] |
NPT584 | Individual Protein | NACHT, LRR and PYD domains-containing protein 3 | Homo sapiens | Activity | = | 16.9 | % | PMID[500899] |
NPT1970 | Cell Line | THP-1 | Homo sapiens | Activity | = | 661.9 | pg/ml | PMID[500899] |
NPT2654 | Individual Protein | P2X purinoceptor 7 | Homo sapiens | Activity | = | 16.1 | % | PMID[500899] |
NPT2654 | Individual Protein | P2X purinoceptor 7 | Homo sapiens | Activity | = | 13.1 | % | PMID[500899] |
NPT2654 | Individual Protein | P2X purinoceptor 7 | Homo sapiens | Activity | = | 12.4 | % | PMID[500899] |
NPT2654 | Individual Protein | P2X purinoceptor 7 | Homo sapiens | Activity | = | 20.0 | % | PMID[500899] |
NPT2654 | Individual Protein | P2X purinoceptor 7 | Homo sapiens | Activity | = | 16.0 | % | PMID[500899] |
NPT1841 | Individual Protein | Transient receptor potential cation channel subfamily M member 8 | Rattus norvegicus | IC50 | = | 2800.0 | nM | PMID[500900] |
NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | IC50 | = | 450.0 | nM | PMID[500900] |
NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | EC50 | = | 480.0 | nM | PMID[500900] |
NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | Efficacy | = | 108.9 | % | PMID[500900] |
NPT4165 | Individual Protein | Transient receptor potential cation channel subfamily V member 2 | Rattus norvegicus | IC50 | = | 1100.0 | nM | PMID[500900] |
NPT4165 | Individual Protein | Transient receptor potential cation channel subfamily V member 2 | Rattus norvegicus | EC50 | = | 1200.0 | nM | PMID[500900] |
NPT4165 | Individual Protein | Transient receptor potential cation channel subfamily V member 2 | Rattus norvegicus | Efficacy | = | 67.5 | % | PMID[500900] |
NPT472 | Individual Protein | Vanilloid receptor | Homo sapiens | IC50 | = | 3700.0 | nM | PMID[500900] |
NPT472 | Individual Protein | Vanilloid receptor | Homo sapiens | EC50 | = | 4100.0 | nM | PMID[500900] |
NPT472 | Individual Protein | Vanilloid receptor | Homo sapiens | Efficacy | = | 78.4 | % | PMID[500900] |
NPT1785 | Individual Protein | Serotonin 7 (5-HT7) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT290 | Individual Protein | Serotonin 2a (5-HT2a) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT1778 | Individual Protein | Serotonin 2a (5-HT2a) receptor | Rattus norvegicus | EC50 | = | 32000.0 | nM | PMID[500901] |
NPT232 | Individual Protein | Cannabinoid CB1 receptor | Homo sapiens | Ki | = | 4350.0 | nM | PMID[500901] |
NPT1287 | Individual Protein | Cannabinoid CB2 receptor | Homo sapiens | Ki | = | 2860.0 | nM | PMID[500901] |
NPT265 | Individual Protein | Muscarinic acetylcholine receptor M4 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT264 | Individual Protein | Muscarinic acetylcholine receptor M3 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT296 | Individual Protein | Sigma opioid receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT222 | Individual Protein | Alpha-2a adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT1811 | Individual Protein | Dopamine D5 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT2776 | Individual Protein | Serotonin 1e (5-HT1e) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT225 | Individual Protein | Beta-1 adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT425 | Individual Protein | Serotonin 3a (5-HT3a) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT1788 | Individual Protein | Alpha-1a adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT227 | Individual Protein | Beta-3 adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT228 | Individual Protein | Norepinephrine transporter | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT291 | Individual Protein | Serotonin 2b (5-HT2b) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT294 | Individual Protein | Serotonin 6 (5-HT6) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT245 | Individual Protein | Dopamine D4 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT1789 | Individual Protein | Alpha-1b adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT266 | Individual Protein | Muscarinic acetylcholine receptor M5 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT2777 | Individual Protein | Translocator protein | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT221 | Individual Protein | Alpha-1d adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT263 | Individual Protein | Muscarinic acetylcholine receptor M2 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT246 | Individual Protein | Dopamine transporter | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT226 | Individual Protein | Beta-2 adrenergic receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT244 | Individual Protein | Dopamine D3 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT1784 | Individual Protein | Serotonin 5a (5-HT5a) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT262 | Individual Protein | Muscarinic acetylcholine receptor M1 | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT243 | Individual Protein | Dopamine D2 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT251 | Individual Protein | Histamine H1 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT295 | Individual Protein | Serotonin transporter | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT252 | Individual Protein | Histamine H2 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT292 | Individual Protein | Serotonin 2c (5-HT2c) receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT145 | Individual Protein | Mu opioid receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT272 | Individual Protein | Kappa opioid receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT242 | Individual Protein | Dopamine D1 receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT223 | Individual Protein | Alpha-2b adrenergic receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT224 | Individual Protein | Alpha-2c adrenergic receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT271 | Individual Protein | Delta opioid receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT292 | Individual Protein | Serotonin 2c (5-HT2c) receptor | Homo sapiens | Ki | = | 1100.0 | nM | PMID[500902] |
NPT145 | Individual Protein | Mu opioid receptor | Homo sapiens | Ki | = | 1300.0 | nM | PMID[500902] |
NPT272 | Individual Protein | Kappa opioid receptor | Homo sapiens | Ki | = | 2300.0 | nM | PMID[500902] |
NPT242 | Individual Protein | Dopamine D1 receptor | Homo sapiens | Ki | = | 2700.0 | nM | PMID[500902] |
NPT223 | Individual Protein | Alpha-2b adrenergic receptor | Homo sapiens | Ki | = | 3200.0 | nM | PMID[500902] |
NPT224 | Individual Protein | Alpha-2c adrenergic receptor | Homo sapiens | Ki | = | 3700.0 | nM | PMID[500902] |
NPT271 | Individual Protein | Delta opioid receptor | Homo sapiens | Ki | = | 6400.0 | nM | PMID[500902] |
NPT1603 | Individual Protein | Cytochrome P450 1A1 | Homo sapiens | Ki | = | 160.0 | nM | PMID[500901] |
NPT208 | Individual Protein | Cytochrome P450 1A2 | Homo sapiens | Ki | = | 2690.0 | nM | PMID[500901] |
NPT1604 | Individual Protein | Cytochrome P450 1B1 | Homo sapiens | Ki | = | 3630.0 | nM | PMID[500901] |
NPT240 | Individual Protein | Cytochrome P450 2A6 | Homo sapiens | Ki | = | 55000.0 | nM | PMID[500901] |
NPT627 | Individual Protein | Cytochrome P450 2B6 | Homo sapiens | Ki | = | 690.0 | nM | PMID[500901] |
NPT212 | Individual Protein | Cytochrome P450 2C9 | Homo sapiens | Ki | = | 5600.0 | nM | PMID[500901] |
NPT4529 | Individual Protein | Cytochrome P450 2C11 | Rattus norvegicus | Ki | = | 20700.0 | nM | PMID[500901] |
NPT213 | Individual Protein | Cytochrome P450 2C19 | Homo sapiens | Ki | = | 790.0 | nM | PMID[500901] |
NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Ki | = | 2420.0 | nM | PMID[500901] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Ki | = | 1000.0 | nM | PMID[500901] |
NPT4023 | Individual Protein | Cytochrome P450 3A5 | Homo sapiens | Ki | = | 190.0 | nM | PMID[500901] |
NPT6403 | Individual Protein | Cytochrome P450 17A1 | Rattus norvegicus | Ki | = | 124000.0 | nM | PMID[500901] |
NPT32 | Organism | Mus musculus | Mus musculus | MPE | = | 5.0 | % | PMID[500873] |
NPT32 | Organism | Mus musculus | Mus musculus | Antagonism | = | 0.0 | % | PMID[500873] |
NPT32 | Organism | Mus musculus | Mus musculus | Hypothermic effect | = | 0.5 | n.a. | PMID[500873] |
NPT32 | Organism | Mus musculus | Mus musculus | ED50 | = | 40.0 | mg.kg-1 | PMID[500873] |
NPT32 | Organism | Mus musculus | Mus musculus | Hypothermic effect | = | 0.4 | n.a. | PMID[500873] |
NPT32 | Organism | Mus musculus | Mus musculus | Hypothermic effect | = | 2.1 | n.a. | PMID[500873] |
NPT32 | Organism | Mus musculus | Mus musculus | Hypothermic effect | = | 2.5 | n.a. | PMID[500873] |
NPT1362 | Protein Family | Cannabinoid receptor | Homo sapiens | Relative potency | = | 0.0 | n.a. | PMID[500875] |
NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | No. of rabbits convulsed | = | 0.0 | n.a. | PMID[500875] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 1.0 | ug.mL-1 | PMID[500879] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 0.5 | ug.mL-1 | PMID[500879] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 10.0 | % | PMID[500881] |
NPT32 | Organism | Mus musculus | Mus musculus | Inhibition | = | 18.0 | % | PMID[500881] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 149.0 | % | PMID[500881] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 136.0 | % | PMID[500881] |
NPT2 | Others | Unspecified | Ratio Ki | = | 1.5 | n.a. | PMID[500884] | |
NPT2 | Others | Unspecified | IC50 | = | 0.45 | nM | PMID[500885] | |
NPT2 | Others | Unspecified | EC50 | = | 3700.0 | nM | PMID[500885] | |
NPT2 | Others | Unspecified | Activity | = | 50.0 | % | PMID[500885] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | > | 50.0 | % | PMID[500885] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 50.0 | % | PMID[500885] |
NPT27 | Others | Unspecified | Activity | = | 17.0 | % | PMID[500885] | |
NPT27 | Others | Unspecified | Activity | = | 21.0 | % | PMID[500885] | |
NPT2 | Others | Unspecified | Activity | = | 77.0 | % | PMID[500885] | |
NPT2 | Others | Unspecified | Activity | = | 21.0 | % | PMID[500885] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | EC50 | = | 1000.0 | nM | PMID[500888] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | EC50 | = | 3000.0 | nM | PMID[500888] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | EC50 | = | 2000.0 | nM | PMID[500888] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | EC50 | = | 4000.0 | nM | PMID[500888] |
NPT27 | Others | Unspecified | TC50 | = | 33.0 | uM | PMID[500888] | |
NPT27 | Others | Unspecified | TI | = | 16.0 | n.a. | PMID[500888] | |
NPT35 | Others | n.a. | Solubility | = | 17000.0 | nM | PMID[500888] | |
NPT27 | Others | Unspecified | Papp | < | 1.5 | ucm/s | PMID[500888] | |
NPT27 | Others | Unspecified | Ratio | > | 0.4 | n.a. | PMID[500888] | |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 30.0 | % | PMID[500891] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 25.0 | % | PMID[500891] |
NPT32 | Organism | Mus musculus | Mus musculus | ED | = | 100.0 | mg kg-1 | PMID[500892] |
NPT2 | Others | Unspecified | Emax | = | 0.0 | % | PMID[500893] | |
NPT2 | Others | Unspecified | IC50 | > | 100000.0 | nM | PMID[500893] | |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 25.7 | % | PMID[500895] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 0.03 | % | PMID[500896] |
NPT32 | Organism | Mus musculus | Mus musculus | ED50 | = | 173.5 | mg.kg-1 | PMID[500897] |
NPT27 | Others | Unspecified | TD50 | = | 272.0 | mg kg-1 | PMID[500897] | |
NPT99 | Individual Protein | Peroxisome proliferator-activated receptor gamma | Homo sapiens | EC50 | > | 25000.0 | nM | PMID[500898] |
NPT26463 | SINGLE PROTEIN | Transient receptor potential cation channel subfamily V member 4 | Rattus norvegicus | IC50 | = | 5900.0 | nM | PMID[500900] |
NPT26463 | SINGLE PROTEIN | Transient receptor potential cation channel subfamily V member 4 | Rattus norvegicus | EC50 | = | 900.0 | nM | PMID[500900] |
NPT26463 | SINGLE PROTEIN | Transient receptor potential cation channel subfamily V member 4 | Rattus norvegicus | Efficacy | = | 15.2 | % | PMID[500900] |
NPT25503 | SINGLE PROTEIN | Heat sensitive channel TRPV3 | Rattus norvegicus | IC50 | = | 750.0 | nM | PMID[500900] |
NPT25503 | SINGLE PROTEIN | Heat sensitive channel TRPV3 | Rattus norvegicus | EC50 | = | 510.0 | nM | PMID[500900] |
NPT25503 | SINGLE PROTEIN | Heat sensitive channel TRPV3 | Rattus norvegicus | Efficacy | = | 53.6 | % | PMID[500900] |
NPT27 | Others | Unspecified | Cp | = | 100.0 | nM | PMID[500901] | |
NPT92 | Individual Protein | Serotonin 1a (5-HT1a) receptor | Homo sapiens | EC50 | = | 8000.0 | nM | PMID[500901] |
NPT988 | Individual Protein | Histamine H4 receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT974 | Individual Protein | Serotonin 1d (5-HT1d) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT2 | Others | Unspecified | Inhibition | < | 50.0 | % | PMID[500901] | |
NPT973 | Individual Protein | Serotonin 1b (5-HT1b) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT92 | Individual Protein | Serotonin 1a (5-HT1a) receptor | Homo sapiens | Inhibition | < | 50.0 | % | PMID[500901] |
NPT987 | Individual Protein | Histamine H3 receptor | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT24748 | SINGLE PROTEIN | Sigma intracellular receptor 2 | Homo sapiens | Inhibition | > | 50.0 | % | PMID[500901] |
NPT987 | Individual Protein | Histamine H3 receptor | Homo sapiens | Ki | = | 3100.0 | nM | PMID[500902] |
NPT24748 | SINGLE PROTEIN | Sigma intracellular receptor 2 | Homo sapiens | Ki | = | 3400.0 | nM | PMID[500902] |
NPT35 | Others | n.a. | CAC | = | 12.5 | uM | PMID[500901] | |
NPT27 | Others | Unspecified | PPB | = | 90.0 | % | PMID[500901] | |
NPT27 | Others | Unspecified | Tmax | = | 1.9 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | Cmax | = | 0.9 | nM | PMID[500901] | |
NPT27 | Others | Unspecified | Tmax | = | 3.1 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | Cmax | = | 41.5 | nM | PMID[500901] | |
NPT27 | Others | Unspecified | Tmax | = | 0.3 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | Cmax | = | 11.1 | nM | PMID[500901] | |
NPT27 | Others | Unspecified | F | = | 31.0 | % | PMID[500901] | |
NPT27 | Others | Unspecified | F | = | 13.0 | % | PMID[500901] | |
NPT27 | Others | Unspecified | Vd | = | 2520.0 | l | PMID[500901] | |
NPT27 | Others | Unspecified | Vd/F | = | 26000.0 | l | PMID[500901] | |
NPT27 | Others | Unspecified | Cmax | = | 4000.0 | nM | PMID[500901] | |
NPT27 | Others | Unspecified | Cmax | = | 1000.0 | nM | PMID[500901] | |
NPT27 | Others | Unspecified | T1/2 | = | 2.0 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | T1/2 | = | 24.0 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | T1/2 | = | 31.0 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | T1/2 | = | 48.0 | hr | PMID[500901] | |
NPT27 | Others | Unspecified | CL/F | = | 2500.0 | L/hr | PMID[500901] | |
NPT27 | Others | Unspecified | CL/F | = | 533.0 | L/hr | PMID[500901] | |
NPT27 | Others | Unspecified | Kel | = | 0.12 | /hr | PMID[500901] | |
NPT27 | Others | Unspecified | Kel | = | 0.43 | /hr | PMID[500901] | |
NPT27 | Others | Unspecified | Kel | = | 0.98 | /hr | PMID[500901] | |
NPT24845 | SINGLE PROTEIN | Cytochrome P450 3A7 | Homo sapiens | Ki | = | 12300.0 | nM | PMID[500901] |
NPT27 | Others | Unspecified | Activity | < | 70.0 | % | PMID[500901] | |
NPT605 | Organism | Homo sapiens | Homo sapiens | Activity | = | 42.0 | % | PMID[500901] |
NPT2 | Others | Unspecified | Drug metabolism | = | 2.9 | % | PMID[500901] | |
NPT27 | Others | Unspecified | Drug degradation | = | 98.0 | % | PMID[500901] | |
NPT27 | Others | Unspecified | Drug metabolism | = | 49.0 | % | PMID[500901] |
☑ 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 NPC299568 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 | NPC186385 |
0.9619 | High Similarity | NPC319803 |
0.9615 | High Similarity | NPC224527 |
0.9604 | High Similarity | NPC37802 |
0.951 | High Similarity | NPC201662 |
0.951 | High Similarity | NPC99836 |
0.951 | High Similarity | NPC12640 |
0.9505 | High Similarity | NPC227458 |
0.9505 | High Similarity | NPC218879 |
0.9505 | High Similarity | NPC244513 |
0.9434 | High Similarity | NPC23804 |
0.9423 | High Similarity | NPC33728 |
0.9423 | High Similarity | NPC19808 |
0.9417 | High Similarity | NPC232523 |
0.9417 | High Similarity | NPC204901 |
0.9417 | High Similarity | NPC158253 |
0.9327 | High Similarity | NPC174981 |
0.9259 | High Similarity | NPC84999 |
0.9259 | High Similarity | NPC246760 |
0.9159 | High Similarity | NPC166995 |
0.9118 | High Similarity | NPC166313 |
0.9118 | High Similarity | NPC192032 |
0.9118 | High Similarity | NPC137415 |
0.9118 | High Similarity | NPC24407 |
0.9118 | High Similarity | NPC11280 |
0.9118 | High Similarity | NPC147310 |
0.9118 | High Similarity | NPC294186 |
0.9074 | High Similarity | NPC263753 |
0.9074 | High Similarity | NPC117846 |
0.9029 | High Similarity | NPC53051 |
0.9029 | High Similarity | NPC24404 |
0.9029 | High Similarity | NPC313030 |
0.9029 | High Similarity | NPC85479 |
0.9029 | High Similarity | NPC106396 |
0.9029 | High Similarity | NPC71002 |
0.9029 | High Similarity | NPC242342 |
0.9029 | High Similarity | NPC302219 |
0.9029 | High Similarity | NPC146798 |
0.9029 | High Similarity | NPC168303 |
0.9029 | High Similarity | NPC222522 |
0.9029 | High Similarity | NPC94351 |
0.9029 | High Similarity | NPC249828 |
0.902 | High Similarity | NPC10588 |
0.902 | High Similarity | NPC166761 |
0.9009 | High Similarity | NPC206 |
0.9009 | High Similarity | NPC9592 |
0.9009 | High Similarity | NPC48781 |
0.8972 | High Similarity | NPC224870 |
0.8942 | High Similarity | NPC241891 |
0.8942 | High Similarity | NPC102216 |
0.8932 | High Similarity | NPC72947 |
0.8932 | High Similarity | NPC284011 |
0.8899 | High Similarity | NPC261343 |
0.8889 | High Similarity | NPC165770 |
0.8889 | High Similarity | NPC476632 |
0.8889 | High Similarity | NPC4493 |
0.8889 | High Similarity | NPC225679 |
0.8857 | High Similarity | NPC246056 |
0.8857 | High Similarity | NPC134829 |
0.8835 | High Similarity | NPC72729 |
0.8829 | High Similarity | NPC115808 |
0.8824 | High Similarity | NPC79241 |
0.8824 | High Similarity | NPC6597 |
0.8818 | High Similarity | NPC107240 |
0.8807 | High Similarity | NPC473521 |
0.8807 | High Similarity | NPC43525 |
0.8774 | High Similarity | NPC118286 |
0.8774 | High Similarity | NPC39097 |
0.8774 | High Similarity | NPC248904 |
0.8774 | High Similarity | NPC109691 |
0.8774 | High Similarity | NPC470700 |
0.8774 | High Similarity | NPC39664 |
0.8774 | High Similarity | NPC302681 |
0.875 | High Similarity | NPC100340 |
0.875 | High Similarity | NPC143659 |
0.875 | High Similarity | NPC470760 |
0.8725 | High Similarity | NPC259512 |
0.8725 | High Similarity | NPC312132 |
0.8716 | High Similarity | NPC54373 |
0.8707 | High Similarity | NPC96940 |
0.8692 | High Similarity | NPC305603 |
0.8692 | High Similarity | NPC54844 |
0.8692 | High Similarity | NPC66834 |
0.8692 | High Similarity | NPC61033 |
0.8684 | High Similarity | NPC69006 |
0.8679 | High Similarity | NPC474839 |
0.8679 | High Similarity | NPC117115 |
0.8673 | High Similarity | NPC144343 |
0.8673 | High Similarity | NPC190514 |
0.8621 | High Similarity | NPC122175 |
0.8614 | High Similarity | NPC295295 |
0.8611 | High Similarity | NPC61885 |
0.8611 | High Similarity | NPC63698 |
0.8598 | High Similarity | NPC21594 |
0.8596 | High Similarity | NPC191866 |
0.8596 | High Similarity | NPC184302 |
0.8585 | High Similarity | NPC119860 |
0.8585 | High Similarity | NPC475225 |
0.8585 | High Similarity | NPC30506 |
0.8571 | High Similarity | NPC252105 |
0.8571 | High Similarity | NPC477685 |
0.8558 | High Similarity | NPC33675 |
0.8558 | High Similarity | NPC299762 |
0.8558 | High Similarity | NPC80027 |
0.8545 | High Similarity | NPC469912 |
0.8545 | High Similarity | NPC151537 |
0.8534 | High Similarity | NPC39029 |
0.8532 | High Similarity | NPC202647 |
0.8519 | High Similarity | NPC151477 |
0.8505 | High Similarity | NPC292452 |
0.8505 | High Similarity | NPC47284 |
0.8491 | Intermediate Similarity | NPC471228 |
0.8491 | Intermediate Similarity | NPC235762 |
0.8482 | Intermediate Similarity | NPC249270 |
0.8475 | Intermediate Similarity | NPC139774 |
0.8475 | Intermediate Similarity | NPC174729 |
0.8468 | Intermediate Similarity | NPC228452 |
0.8462 | Intermediate Similarity | NPC291789 |
0.8455 | Intermediate Similarity | NPC132720 |
0.8448 | Intermediate Similarity | NPC24125 |
0.8448 | Intermediate Similarity | NPC218753 |
0.844 | Intermediate Similarity | NPC306295 |
0.8426 | Intermediate Similarity | NPC469913 |
0.8426 | Intermediate Similarity | NPC53740 |
0.8421 | Intermediate Similarity | NPC277588 |
0.8421 | Intermediate Similarity | NPC69261 |
0.8421 | Intermediate Similarity | NPC33270 |
0.8407 | Intermediate Similarity | NPC808 |
0.8378 | Intermediate Similarity | NPC470770 |
0.8378 | Intermediate Similarity | NPC266937 |
0.8349 | Intermediate Similarity | NPC320439 |
0.8348 | Intermediate Similarity | NPC154030 |
0.8347 | Intermediate Similarity | NPC38604 |
0.8347 | Intermediate Similarity | NPC211179 |
0.8333 | Intermediate Similarity | NPC471350 |
0.8333 | Intermediate Similarity | NPC91204 |
0.8333 | Intermediate Similarity | NPC150624 |
0.8333 | Intermediate Similarity | NPC231150 |
0.8333 | Intermediate Similarity | NPC111723 |
0.8333 | Intermediate Similarity | NPC237517 |
0.8319 | Intermediate Similarity | NPC224342 |
0.8318 | Intermediate Similarity | NPC168393 |
0.8305 | Intermediate Similarity | NPC77789 |
0.8305 | Intermediate Similarity | NPC18128 |
0.8304 | Intermediate Similarity | NPC62867 |
0.8304 | Intermediate Similarity | NPC250323 |
0.8304 | Intermediate Similarity | NPC177962 |
0.8304 | Intermediate Similarity | NPC302371 |
0.8302 | Intermediate Similarity | NPC275053 |
0.8302 | Intermediate Similarity | NPC248396 |
0.8302 | Intermediate Similarity | NPC48730 |
0.8302 | Intermediate Similarity | NPC248573 |
0.8302 | Intermediate Similarity | NPC129373 |
0.8302 | Intermediate Similarity | NPC161571 |
0.8302 | Intermediate Similarity | NPC174911 |
0.8288 | Intermediate Similarity | NPC168657 |
0.8288 | Intermediate Similarity | NPC475018 |
0.8286 | Intermediate Similarity | NPC152097 |
0.8279 | Intermediate Similarity | NPC472795 |
0.8279 | Intermediate Similarity | NPC472796 |
0.8276 | Intermediate Similarity | NPC217174 |
0.8276 | Intermediate Similarity | NPC85895 |
0.8276 | Intermediate Similarity | NPC137294 |
0.8264 | Intermediate Similarity | NPC32715 |
0.8264 | Intermediate Similarity | NPC257947 |
0.8264 | Intermediate Similarity | NPC66331 |
0.8264 | Intermediate Similarity | NPC98200 |
0.8261 | Intermediate Similarity | NPC50521 |
0.8261 | Intermediate Similarity | NPC221549 |
0.8261 | Intermediate Similarity | NPC244816 |
0.8261 | Intermediate Similarity | NPC304510 |
0.8261 | Intermediate Similarity | NPC172219 |
0.8261 | Intermediate Similarity | NPC320864 |
0.8257 | Intermediate Similarity | NPC155072 |
0.8257 | Intermediate Similarity | NPC310456 |
0.8252 | Intermediate Similarity | NPC210497 |
0.8252 | Intermediate Similarity | NPC94139 |
0.8252 | Intermediate Similarity | NPC306884 |
0.8252 | Intermediate Similarity | NPC162314 |
0.8252 | Intermediate Similarity | NPC147284 |
0.8252 | Intermediate Similarity | NPC3358 |
0.825 | Intermediate Similarity | NPC105031 |
0.8246 | Intermediate Similarity | NPC53906 |
0.8246 | Intermediate Similarity | NPC232165 |
0.8241 | Intermediate Similarity | NPC272029 |
0.8241 | Intermediate Similarity | NPC315936 |
0.8235 | Intermediate Similarity | NPC192 |
0.823 | Intermediate Similarity | NPC162113 |
0.823 | Intermediate Similarity | NPC62546 |
0.8224 | Intermediate Similarity | NPC80800 |
0.8224 | Intermediate Similarity | NPC12221 |
0.822 | Intermediate Similarity | NPC237667 |
0.8214 | Intermediate Similarity | NPC260323 |
0.8214 | Intermediate Similarity | NPC176279 |
0.8214 | Intermediate Similarity | NPC77772 |
0.8208 | Intermediate Similarity | NPC260775 |
0.8205 | Intermediate Similarity | NPC223451 |
0.8205 | Intermediate Similarity | NPC3239 |
0.8205 | Intermediate Similarity | NPC282255 |
0.8198 | Intermediate Similarity | NPC58865 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC299568 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 |
---|---|---|---|
1.0 | High Similarity | NPD4750 | Phase 3 |
0.875 | High Similarity | NPD940 | Approved |
0.875 | High Similarity | NPD846 | Approved |
0.8725 | High Similarity | NPD288 | Approved |
0.8707 | High Similarity | NPD4749 | Approved |
0.8627 | High Similarity | NPD844 | Approved |
0.8333 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.8302 | Intermediate Similarity | NPD1242 | Phase 1 |
0.8211 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.8208 | Intermediate Similarity | NPD3020 | Approved |
0.8142 | Intermediate Similarity | NPD7635 | Approved |
0.8131 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
0.8077 | Intermediate Similarity | NPD845 | Approved |
0.7984 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7925 | Intermediate Similarity | NPD2859 | Approved |
0.7925 | Intermediate Similarity | NPD2860 | Approved |
0.7876 | Intermediate Similarity | NPD3022 | Approved |
0.7876 | Intermediate Similarity | NPD3021 | Approved |
0.7857 | Intermediate Similarity | NPD2342 | Discontinued |
0.783 | Intermediate Similarity | NPD2934 | Approved |
0.783 | Intermediate Similarity | NPD2933 | Approved |
0.783 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
0.7757 | Intermediate Similarity | NPD1809 | Phase 2 |
0.7634 | Intermediate Similarity | NPD6100 | Approved |
0.7634 | Intermediate Similarity | NPD6099 | Approved |
0.7623 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7619 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7611 | Intermediate Similarity | NPD1444 | Approved |
0.7611 | Intermediate Similarity | NPD1445 | Approved |
0.7565 | Intermediate Similarity | NPD1792 | Phase 2 |
0.7537 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7479 | Intermediate Similarity | NPD6671 | Approved |
0.7459 | Intermediate Similarity | NPD2932 | Approved |
0.7438 | Intermediate Similarity | NPD3091 | Approved |
0.7426 | Intermediate Similarity | NPD9093 | Approved |
0.7353 | Intermediate Similarity | NPD9089 | Approved |
0.7339 | Intermediate Similarity | NPD3092 | Approved |
0.7317 | Intermediate Similarity | NPD4059 | Approved |
0.7317 | Intermediate Similarity | NPD3019 | Approved |
0.7311 | Intermediate Similarity | NPD2234 | Approved |
0.7311 | Intermediate Similarity | NPD2228 | Approved |
0.7311 | Intermediate Similarity | NPD2229 | Approved |
0.7308 | Intermediate Similarity | NPD111 | Approved |
0.7302 | Intermediate Similarity | NPD6696 | Suspended |
0.7295 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7293 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7287 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7273 | Intermediate Similarity | NPD7325 | Clinical (unspecified phase) |
0.7266 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.725 | Intermediate Similarity | NPD1476 | Clinical (unspecified phase) |
0.7244 | Intermediate Similarity | NPD3094 | Phase 2 |
0.7222 | Intermediate Similarity | NPD3600 | Clinical (unspecified phase) |
0.7209 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.72 | Intermediate Similarity | NPD1201 | Approved |
0.72 | Intermediate Similarity | NPD422 | Phase 1 |
0.7177 | Intermediate Similarity | NPD4626 | Approved |
0.7154 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD6124 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD9273 | Approved |
0.7132 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7131 | Intermediate Similarity | NPD7340 | Approved |
0.7122 | Intermediate Similarity | NPD7390 | Discontinued |
0.7107 | Intermediate Similarity | NPD497 | Approved |
0.7097 | Intermediate Similarity | NPD4093 | Discontinued |
0.7063 | Intermediate Similarity | NPD5350 | Clinical (unspecified phase) |
0.7063 | Intermediate Similarity | NPD5351 | Clinical (unspecified phase) |
0.7054 | Intermediate Similarity | NPD858 | Approved |
0.7054 | Intermediate Similarity | NPD599 | Approved |
0.7054 | Intermediate Similarity | NPD602 | Approved |
0.7054 | Intermediate Similarity | NPD859 | Approved |
0.7043 | Intermediate Similarity | NPD9500 | Approved |
0.704 | Intermediate Similarity | NPD1751 | Approved |
0.704 | Intermediate Similarity | NPD2286 | Discontinued |
0.704 | Intermediate Similarity | NPD3095 | Discontinued |
0.7025 | Intermediate Similarity | NPD495 | Approved |
0.7025 | Intermediate Similarity | NPD498 | Approved |
0.7025 | Intermediate Similarity | NPD7159 | Clinical (unspecified phase) |
0.7025 | Intermediate Similarity | NPD1398 | Phase 1 |
0.7025 | Intermediate Similarity | NPD496 | Approved |
0.7016 | Intermediate Similarity | NPD5304 | Approved |
0.7016 | Intermediate Similarity | NPD5303 | Approved |
0.7015 | Intermediate Similarity | NPD4097 | Suspended |
0.7008 | Intermediate Similarity | NPD2233 | Approved |
0.7008 | Intermediate Similarity | NPD2232 | Approved |
0.7008 | Intermediate Similarity | NPD2230 | Approved |
0.6992 | Remote Similarity | NPD943 | Approved |
0.6992 | Remote Similarity | NPD1613 | Approved |
0.6992 | Remote Similarity | NPD405 | Clinical (unspecified phase) |
0.6992 | Remote Similarity | NPD1612 | Clinical (unspecified phase) |
0.6992 | Remote Similarity | NPD2238 | Phase 2 |
0.6977 | Remote Similarity | NPD1470 | Approved |
0.6977 | Remote Similarity | NPD4339 | Clinical (unspecified phase) |
0.6967 | Remote Similarity | NPD1791 | Approved |
0.6967 | Remote Similarity | NPD1793 | Approved |
0.6944 | Remote Similarity | NPD9094 | Approved |
0.6912 | Remote Similarity | NPD3299 | Clinical (unspecified phase) |
0.6905 | Remote Similarity | NPD5238 | Clinical (unspecified phase) |
0.6905 | Remote Similarity | NPD4589 | Approved |
0.6897 | Remote Similarity | NPD5700 | Clinical (unspecified phase) |
0.6889 | Remote Similarity | NPD2568 | Approved |
0.6889 | Remote Similarity | NPD1607 | Approved |
0.6885 | Remote Similarity | NPD5283 | Phase 1 |
0.6884 | Remote Similarity | NPD970 | Clinical (unspecified phase) |
0.688 | Remote Similarity | NPD7330 | Discontinued |
0.687 | Remote Similarity | NPD3028 | Approved |
0.687 | Remote Similarity | NPD5736 | Approved |
0.687 | Remote Similarity | NPD3018 | Phase 2 |
0.6861 | Remote Similarity | NPD5404 | Approved |
0.6861 | Remote Similarity | NPD5406 | Approved |
0.6861 | Remote Similarity | NPD5408 | Approved |
0.6861 | Remote Similarity | NPD5405 | Approved |
0.686 | Remote Similarity | NPD228 | Approved |
0.6855 | Remote Similarity | NPD7636 | Approved |
0.685 | Remote Similarity | NPD1981 | Approved |
0.685 | Remote Similarity | NPD1980 | Approved |
0.685 | Remote Similarity | NPD1983 | Approved |
0.6846 | Remote Similarity | NPD2797 | Approved |
0.6825 | Remote Similarity | NPD5691 | Approved |
0.6794 | Remote Similarity | NPD2195 | Approved |
0.6794 | Remote Similarity | NPD2194 | Approved |
0.6786 | Remote Similarity | NPD3892 | Phase 2 |
0.6774 | Remote Similarity | NPD709 | Approved |
0.6772 | Remote Similarity | NPD1778 | Approved |
0.6761 | Remote Similarity | NPD7837 | Clinical (unspecified phase) |
0.6744 | Remote Similarity | NPD1608 | Approved |
0.6742 | Remote Similarity | NPD3637 | Approved |
0.6742 | Remote Similarity | NPD3635 | Approved |
0.6742 | Remote Similarity | NPD3636 | Approved |
0.6741 | Remote Similarity | NPD1240 | Approved |
0.6741 | Remote Similarity | NPD4060 | Phase 1 |
0.6719 | Remote Similarity | NPD3026 | Approved |
0.6719 | Remote Similarity | NPD3023 | Approved |
0.6718 | Remote Similarity | NPD1133 | Approved |
0.6718 | Remote Similarity | NPD1129 | Approved |
0.6718 | Remote Similarity | NPD1135 | Approved |
0.6718 | Remote Similarity | NPD1134 | Approved |
0.6718 | Remote Similarity | NPD1131 | Approved |
0.6716 | Remote Similarity | NPD6859 | Clinical (unspecified phase) |
0.6695 | Remote Similarity | NPD9608 | Approved |
0.6695 | Remote Similarity | NPD9610 | Approved |
0.6694 | Remote Similarity | NPD9614 | Approved |
0.6694 | Remote Similarity | NPD9380 | Clinical (unspecified phase) |
0.6694 | Remote Similarity | NPD9618 | Approved |
0.6693 | Remote Similarity | NPD3025 | Approved |
0.6693 | Remote Similarity | NPD4196 | Clinical (unspecified phase) |
0.6693 | Remote Similarity | NPD3024 | Approved |
0.6693 | Remote Similarity | NPD4235 | Clinical (unspecified phase) |
0.6692 | Remote Similarity | NPD2982 | Phase 2 |
0.6692 | Remote Similarity | NPD4659 | Approved |
0.6692 | Remote Similarity | NPD2605 | Approved |
0.6692 | Remote Similarity | NPD2606 | Approved |
0.6692 | Remote Similarity | NPD2983 | Phase 2 |
0.6692 | Remote Similarity | NPD1755 | Approved |
0.6667 | Remote Similarity | NPD3750 | Approved |
0.6667 | Remote Similarity | NPD6663 | Approved |
0.6667 | Remote Similarity | NPD6405 | Approved |
0.6667 | Remote Similarity | NPD9377 | Approved |
0.6667 | Remote Similarity | NPD6407 | Approved |
0.6667 | Remote Similarity | NPD290 | Approved |
0.6667 | Remote Similarity | NPD4624 | Approved |
0.6667 | Remote Similarity | NPD651 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD9379 | Approved |
0.6642 | Remote Similarity | NPD5155 | Approved |
0.6642 | Remote Similarity | NPD5156 | Approved |
0.6641 | Remote Similarity | NPD2668 | Approved |
0.6641 | Remote Similarity | NPD1283 | Approved |
0.6641 | Remote Similarity | NPD2667 | Approved |
0.6639 | Remote Similarity | NPD9280 | Clinical (unspecified phase) |
0.6618 | Remote Similarity | NPD3620 | Phase 2 |
0.6618 | Remote Similarity | NPD3619 | Clinical (unspecified phase) |
0.6618 | Remote Similarity | NPD1555 | Discontinued |
0.6615 | Remote Similarity | NPD2981 | Phase 2 |
0.6615 | Remote Similarity | NPD9269 | Phase 2 |
0.6614 | Remote Similarity | NPD1759 | Phase 1 |
0.6613 | Remote Similarity | NPD4869 | Clinical (unspecified phase) |
0.6612 | Remote Similarity | NPD74 | Approved |
0.6612 | Remote Similarity | NPD9266 | Approved |
0.6612 | Remote Similarity | NPD2684 | Approved |
0.6597 | Remote Similarity | NPD2532 | Approved |
0.6597 | Remote Similarity | NPD2534 | Approved |
0.6597 | Remote Similarity | NPD7004 | Clinical (unspecified phase) |
0.6597 | Remote Similarity | NPD2533 | Approved |
0.6596 | Remote Similarity | NPD5698 | Clinical (unspecified phase) |
0.6593 | Remote Similarity | NPD3268 | Approved |
0.6591 | Remote Similarity | NPD4104 | Clinical (unspecified phase) |
0.6591 | Remote Similarity | NPD4103 | Phase 2 |
0.6591 | Remote Similarity | NPD1164 | Approved |
0.6589 | Remote Similarity | NPD3143 | Discontinued |
0.6589 | Remote Similarity | NPD3496 | Discontinued |
0.6587 | Remote Similarity | NPD9493 | Approved |
0.6583 | Remote Similarity | NPD968 | Approved |
0.6581 | Remote Similarity | NPD1616 | Discontinued |
0.6571 | Remote Similarity | NPD4726 | Approved |
0.6571 | Remote Similarity | NPD4721 | Approved |
0.6571 | Remote Similarity | NPD5763 | Approved |
0.6571 | Remote Similarity | NPD5762 | Approved |
0.6571 | Remote Similarity | NPD4725 | Approved |
0.6569 | Remote Similarity | NPD5124 | Phase 1 |
0.6569 | Remote Similarity | NPD9087 | 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.