Structure

Physi-Chem Properties

Molecular Weight:  278.19
Volume:  309.857
LogP:  3.88
LogD:  3.816
LogS:  -3.916
# Rotatable Bonds:  10
TPSA:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.65
Synthetic Accessibility Score:  1.929
Fsp3:  0.588
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Rejected
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  1
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.694
MDCK Permeability:  1.797004006220959e-05
Pgp-inhibitor:  0.896
Pgp-substrate:  0.008
Human Intestinal Absorption (HIA):  0.004
20% Bioavailability (F20%):  0.998
30% Bioavailability (F30%):  0.977

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.906
Plasma Protein Binding (PPB):  96.58114624023438%
Volume Distribution (VD):  0.891
Pgp-substrate:  1.5492011308670044%

ADMET: Metabolism

CYP1A2-inhibitor:  0.917
CYP1A2-substrate:  0.932
CYP2C19-inhibitor:  0.832
CYP2C19-substrate:  0.587
CYP2C9-inhibitor:  0.625
CYP2C9-substrate:  0.933
CYP2D6-inhibitor:  0.732
CYP2D6-substrate:  0.918
CYP3A4-inhibitor:  0.665
CYP3A4-substrate:  0.186

ADMET: Excretion

Clearance (CL):  11.579
Half-life (T1/2):  0.908

ADMET: Toxicity

hERG Blockers:  0.096
Human Hepatotoxicity (H-HT):  0.129
Drug-inuced Liver Injury (DILI):  0.085
AMES Toxicity:  0.07
Rat Oral Acute Toxicity:  0.045
Maximum Recommended Daily Dose:  0.166
Skin Sensitization:  0.539
Carcinogencity:  0.092
Eye Corrosion:  0.148
Eye Irritation:  0.947
Respiratory Toxicity:  0.629

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC201777

Natural Product ID:  NPC201777
Common Name*:   6-Paradol
IUPAC Name:   1-(4-hydroxy-3-methoxyphenyl)decan-3-one
Synonyms:   6-Paradol
Standard InCHIKey:  CZNLTCTYLMYLHL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C17H26O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h10,12-13,19H,3-9,11H2,1-2H3
SMILES:  CCCCCCCC(=O)CCc1ccc(c(c1)OC)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL2071440
PubChem CID:   94378
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0000134] Phenols
        • [CHEMONTID:0000190] Methoxyphenols
          • [CHEMONTID:0001709] Paradols

*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.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. rhizome n.a. PMID[12951487]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[15019787]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. PMID[16870425]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota rhizomes n.a. n.a. PMID[18177011]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[19271742]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[20590154]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[22029392]
NPO19141 Aframomum melegueta Species Zingiberaceae Eukaryota Seeds n.a. n.a. PMID[22789014]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. PMID[23517479]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. PMID[24013342]
NPO31374 Stephania cepharantha Species Menispermaceae Eukaryota n.a. n.a. n.a. PMID[32129063]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. rhizome n.a. PMID[8064299]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. PMID[8064299]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[FooDB]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota Latex Exudate n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Resin, Exudate, Sap n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Rhizome n.a. n.a. Database[FooDB]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO31253 Rauvolfia serpentina Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO19669 Papaver album Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO31374 Stephania cepharantha Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. Database[Phenol-Explorer]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19669 Papaver album Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO19669 Papaver album Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31374 Stephania cepharantha Species Menispermaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO31253 Rauvolfia serpentina Species Apocynaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO20553 Zingiber officinale Species Zingiberaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9498 Papaver somniferum Species Papaveraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO536 Dryopteris crassirhizoma Species Dryopteridaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19141 Aframomum melegueta Species Zingiberaceae 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].

  NP Quantity Composition/Concentration

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].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT393 Cell Line HCT-116 Homo sapiens Activity = 12.9 % PMID[454262]
NPT2410 Cell Line NCI-H1299 Homo sapiens Activity = 8.3 % PMID[454262]
NPT393 Cell Line HCT-116 Homo sapiens Activity = 21.1 % PMID[454262]
NPT2410 Cell Line NCI-H1299 Homo sapiens Activity = 19.4 % PMID[454262]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 100.0 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 97.8 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 79.2 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 72.0 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 49.7 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 35.5 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 7100.0 nM PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 102.8 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 83.8 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 83.6 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 80.8 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 81.5 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 77.4 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens IC50 > 30000.0 nM PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 93.6 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 68.8 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 63.2 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 65.7 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 53.9 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 37.0 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens IC50 = 15400.0 nM PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 88.7 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 82.0 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 68.7 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 58.7 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 45.5 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 35.5 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens IC50 = 5100.0 nM PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 120.1 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 93.6 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 76.6 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 68.1 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 52.3 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 30.9 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 13600.0 nM PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 98.4 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 85.8 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 88.4 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 78.6 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 51.5 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 42.0 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 = 17600.0 nM PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 112.4 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 76.0 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 75.9 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 74.6 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 60.4 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 53.8 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens IC50 > 30000.0 nM PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 108.7 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 103.0 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 88.5 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 77.4 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 71.0 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 72.0 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 30000.0 nM PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 100.4 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 75.2 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 65.6 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 63.3 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 58.6 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 48.6 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 30000.0 nM PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 97.2 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 96.4 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 82.1 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 76.5 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 59.0 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens Activity = 42.8 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 19600.0 nM PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 96.5 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 103.1 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 102.5 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 104.5 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 96.1 % PMID[454263]
NPT240 Individual Protein Cytochrome P450 2A6 Homo sapiens Activity = 79.9 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 88.5 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 81.3 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 79.0 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 77.3 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 54.3 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens Activity = 45.5 % PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens IC50 = 6300.0 nM PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 83.2 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 77.2 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 61.5 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 56.6 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 49.0 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens Activity = 40.2 % PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens IC50 = 8300.0 nM PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 76.0 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 72.6 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 81.1 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 78.8 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 60.8 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Activity = 46.9 % PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 9900.0 nM PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 102.1 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 81.5 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 72.1 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 67.6 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 44.5 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens Activity = 36.8 % PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 = 3600.0 nM PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 89.5 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 87.0 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 92.2 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 103.3 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 99.4 % PMID[454263]
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens Activity = 80.1 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 96.3 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 88.9 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 91.5 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 103.2 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 110.4 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 97.6 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 93.4 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 87.4 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 89.8 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 95.8 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 83.6 % PMID[454263]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Activity = 62.3 % PMID[454263]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 21400.0 nM PMID[454263]
NPT627 Individual Protein Cytochrome P450 2B6 Homo sapiens IC50 = 6200.0 nM PMID[454263]
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens IC50 = 3800.0 nM PMID[454263]
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 10500.0 nM PMID[454263]
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 = 5800.0 nM PMID[454263]
NPT1107 Organism Mycobacterium smegmatis str. MC2 155 Mycobacterium smegmatis str. MC2 155 MIC >= 128.0 ug.mL-1 PMID[454261]
NPT1107 Organism Mycobacterium smegmatis str. MC2 155 Mycobacterium smegmatis str. MC2 155 MIC = 32.0 ug.mL-1 PMID[454261]
NPT2 Others Unspecified FC = 8.0 n.a. PMID[454261]
NPT2 Others Unspecified FC = 1.0 n.a. PMID[454261]
NPT2 Others Unspecified FC = 4.0 n.a. PMID[454261]
NPT2 Others Unspecified FICI = 0.25 n.a. PMID[454261]
NPT2 Others Unspecified FICI = 0.5 n.a. PMID[454261]
NPT2 Others Unspecified IC50 = 63600.0 nM PMID[454261]
NPT2 Others Unspecified RFU = 24584.2 n.a. PMID[454261]
NPT2 Others Unspecified Ratio = 0.793 n.a. PMID[454261]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 84000.0 nM PMID[454262]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 66500.0 nM PMID[454262]

☑ 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.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

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 NPC201777 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
0.9828 High Similarity NPC163083
0.9737 High Similarity NPC299406
0.9661 High Similarity NPC257589
0.9661 High Similarity NPC53305
0.9658 High Similarity NPC257976
0.9658 High Similarity NPC164778
0.9658 High Similarity NPC242372
0.9658 High Similarity NPC4181
0.958 High Similarity NPC92207
0.958 High Similarity NPC127937
0.9576 High Similarity NPC312404
0.9576 High Similarity NPC273686
0.9573 High Similarity NPC114298
0.95 High Similarity NPC20287
0.95 High Similarity NPC12022
0.95 High Similarity NPC20404
0.95 High Similarity NPC293641
0.9421 High Similarity NPC278308
0.9421 High Similarity NPC226661
0.9417 High Similarity NPC90128
0.9417 High Similarity NPC303680
0.9417 High Similarity NPC84076
0.9417 High Similarity NPC179777
0.9402 High Similarity NPC158949
0.9344 High Similarity NPC304622
0.9339 High Similarity NPC123722
0.9339 High Similarity NPC5018
0.9339 High Similarity NPC151167
0.9339 High Similarity NPC123228
0.9339 High Similarity NPC276466
0.9333 High Similarity NPC280767
0.9333 High Similarity NPC3221
0.9322 High Similarity NPC194416
0.9322 High Similarity NPC177291
0.9268 High Similarity NPC172673
0.9268 High Similarity NPC319282
0.9268 High Similarity NPC275724
0.9268 High Similarity NPC65935
0.9268 High Similarity NPC244246
0.9268 High Similarity NPC137427
0.9268 High Similarity NPC123196
0.9268 High Similarity NPC311419
0.9268 High Similarity NPC215941
0.9167 High Similarity NPC244876
0.912 High Similarity NPC239302
0.9113 High Similarity NPC142985
0.9113 High Similarity NPC195292
0.906 High Similarity NPC164386
0.9048 High Similarity NPC327410
0.904 High Similarity NPC469480
0.9035 High Similarity NPC257124
0.9035 High Similarity NPC173746
0.9035 High Similarity NPC156840
0.9035 High Similarity NPC8547
0.9024 High Similarity NPC16651
0.9024 High Similarity NPC32163
0.8983 High Similarity NPC205502
0.8983 High Similarity NPC470626
0.8943 High Similarity NPC276014
0.8926 High Similarity NPC286573
0.8908 High Similarity NPC281298
0.8908 High Similarity NPC24474
0.8908 High Similarity NPC311595
0.8908 High Similarity NPC310338
0.8906 High Similarity NPC204592
0.8906 High Similarity NPC152209
0.8898 High Similarity NPC293619
0.888 High Similarity NPC241354
0.8871 High Similarity NPC281020
0.886 High Similarity NPC36108
0.886 High Similarity NPC246358
0.886 High Similarity NPC233731
0.886 High Similarity NPC7097
0.8852 High Similarity NPC106659
0.8852 High Similarity NPC18984
0.8852 High Similarity NPC160900
0.8852 High Similarity NPC229084
0.8833 High Similarity NPC165133
0.8833 High Similarity NPC242885
0.8833 High Similarity NPC95614
0.8833 High Similarity NPC56214
0.8833 High Similarity NPC227217
0.8833 High Similarity NPC117780
0.8833 High Similarity NPC232316
0.8828 High Similarity NPC176814
0.8828 High Similarity NPC4982
0.8828 High Similarity NPC68779
0.8828 High Similarity NPC471110
0.8828 High Similarity NPC5310
0.8828 High Similarity NPC300776
0.881 High Similarity NPC66905
0.876 High Similarity NPC252343
0.876 High Similarity NPC207613
0.876 High Similarity NPC189844
0.876 High Similarity NPC109083
0.876 High Similarity NPC269843
0.876 High Similarity NPC224814
0.876 High Similarity NPC14007
0.876 High Similarity NPC60962
0.876 High Similarity NPC113295
0.875 High Similarity NPC475468
0.8707 High Similarity NPC78918
0.8707 High Similarity NPC195873
0.8707 High Similarity NPC139617
0.8692 High Similarity NPC90431
0.8689 High Similarity NPC312675
0.8689 High Similarity NPC470212
0.8689 High Similarity NPC473853
0.8689 High Similarity NPC160380
0.8689 High Similarity NPC38996
0.8689 High Similarity NPC324571
0.8689 High Similarity NPC184651
0.8689 High Similarity NPC113865
0.8689 High Similarity NPC343720
0.8689 High Similarity NPC54872
0.8689 High Similarity NPC262156
0.8672 High Similarity NPC50763
0.8655 High Similarity NPC221049
0.8636 High Similarity NPC474784
0.8636 High Similarity NPC322021
0.8629 High Similarity NPC60517
0.8629 High Similarity NPC20443
0.8629 High Similarity NPC146886
0.8621 High Similarity NPC137685
0.8618 High Similarity NPC85488
0.8615 High Similarity NPC470990
0.8607 High Similarity NPC98305
0.8583 High Similarity NPC86947
0.8583 High Similarity NPC39793
0.8571 High Similarity NPC19158
0.8571 High Similarity NPC117237
0.8571 High Similarity NPC203719
0.8561 High Similarity NPC284409
0.8559 High Similarity NPC148969
0.8548 High Similarity NPC471693
0.8548 High Similarity NPC31344
0.8548 High Similarity NPC317769
0.8548 High Similarity NPC474691
0.8548 High Similarity NPC280704
0.8537 High Similarity NPC476343
0.8537 High Similarity NPC127389
0.8537 High Similarity NPC290451
0.8516 High Similarity NPC477705
0.8516 High Similarity NPC477694
0.8512 High Similarity NPC255675
0.8512 High Similarity NPC272471
0.8512 High Similarity NPC107588
0.8512 High Similarity NPC164706
0.8512 High Similarity NPC137537
0.8512 High Similarity NPC70744
0.8507 High Similarity NPC472410
0.8507 High Similarity NPC472335
0.8507 High Similarity NPC472332
0.85 High Similarity NPC19290
0.8492 Intermediate Similarity NPC213552
0.8492 Intermediate Similarity NPC120225
0.8473 Intermediate Similarity NPC139519
0.8468 Intermediate Similarity NPC41562
0.8462 Intermediate Similarity NPC307006
0.8462 Intermediate Similarity NPC129889
0.8455 Intermediate Similarity NPC204466
0.8455 Intermediate Similarity NPC225245
0.845 Intermediate Similarity NPC477706
0.8444 Intermediate Similarity NPC229218
0.8444 Intermediate Similarity NPC192597
0.8444 Intermediate Similarity NPC176030
0.8444 Intermediate Similarity NPC141817
0.8444 Intermediate Similarity NPC169214
0.8443 Intermediate Similarity NPC320987
0.8443 Intermediate Similarity NPC181969
0.8443 Intermediate Similarity NPC20674
0.8433 Intermediate Similarity NPC78987
0.8433 Intermediate Similarity NPC82336
0.8433 Intermediate Similarity NPC282291
0.8433 Intermediate Similarity NPC138438
0.8433 Intermediate Similarity NPC166137
0.8433 Intermediate Similarity NPC100675
0.8433 Intermediate Similarity NPC908
0.8433 Intermediate Similarity NPC29599
0.843 Intermediate Similarity NPC280001
0.8421 Intermediate Similarity NPC292792
0.8413 Intermediate Similarity NPC208950
0.8413 Intermediate Similarity NPC9067
0.8413 Intermediate Similarity NPC233410
0.8413 Intermediate Similarity NPC173608
0.8413 Intermediate Similarity NPC472093
0.8413 Intermediate Similarity NPC251855
0.8413 Intermediate Similarity NPC117214
0.8413 Intermediate Similarity NPC148627
0.8413 Intermediate Similarity NPC203133
0.8413 Intermediate Similarity NPC116907
0.8413 Intermediate Similarity NPC29008
0.8413 Intermediate Similarity NPC228771
0.8413 Intermediate Similarity NPC193544
0.8413 Intermediate Similarity NPC17943
0.8413 Intermediate Similarity NPC298757
0.8413 Intermediate Similarity NPC221077
0.8413 Intermediate Similarity NPC87113
0.8413 Intermediate Similarity NPC289459
0.8413 Intermediate Similarity NPC266705

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC201777 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
0.9035 High Similarity NPD228 Approved
0.8852 High Similarity NPD4379 Clinical (unspecified phase)
0.8571 High Similarity NPD9494 Approved
0.8279 Intermediate Similarity NPD5536 Phase 2
0.825 Intermediate Similarity NPD5283 Phase 1
0.8154 Intermediate Similarity NPD3027 Phase 3
0.8 Intermediate Similarity NPD1651 Approved
0.7983 Intermediate Similarity NPD2684 Approved
0.7917 Intermediate Similarity NPD3021 Approved
0.7917 Intermediate Similarity NPD3022 Approved
0.7895 Intermediate Similarity NPD2674 Phase 3
0.7857 Intermediate Similarity NPD1357 Approved
0.7842 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7842 Intermediate Similarity NPD4110 Phase 3
0.7836 Intermediate Similarity NPD3620 Phase 2
0.7836 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.7801 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7769 Intermediate Similarity NPD1283 Approved
0.774 Intermediate Similarity NPD1934 Approved
0.7724 Intermediate Similarity NPD7843 Approved
0.7719 Intermediate Similarity NPD9296 Approved
0.7687 Intermediate Similarity NPD2801 Approved
0.7687 Intermediate Similarity NPD6798 Discontinued
0.7687 Intermediate Similarity NPD3144 Approved
0.7687 Intermediate Similarity NPD3145 Approved
0.768 Intermediate Similarity NPD7157 Approved
0.7661 Intermediate Similarity NPD1241 Discontinued
0.7656 Intermediate Similarity NPD4626 Approved
0.7647 Intermediate Similarity NPD6355 Discontinued
0.7612 Intermediate Similarity NPD7095 Approved
0.7597 Intermediate Similarity NPD3847 Discontinued
0.7589 Intermediate Similarity NPD8166 Discontinued
0.7584 Intermediate Similarity NPD3882 Suspended
0.7574 Intermediate Similarity NPD4060 Phase 1
0.7574 Intermediate Similarity NPD825 Approved
0.7574 Intermediate Similarity NPD826 Approved
0.7568 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7554 Intermediate Similarity NPD2935 Discontinued
0.754 Intermediate Similarity NPD6671 Approved
0.7538 Intermediate Similarity NPD1281 Approved
0.7537 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7519 Intermediate Similarity NPD2932 Approved
0.7519 Intermediate Similarity NPD3019 Approved
0.7519 Intermediate Similarity NPD257 Approved
0.7519 Intermediate Similarity NPD258 Approved
0.7518 Intermediate Similarity NPD447 Suspended
0.75 Intermediate Similarity NPD6233 Phase 2
0.75 Intermediate Similarity NPD1894 Discontinued
0.75 Intermediate Similarity NPD4062 Phase 3
0.7483 Intermediate Similarity NPD7028 Phase 2
0.7481 Intermediate Similarity NPD1608 Approved
0.7481 Intermediate Similarity NPD3972 Approved
0.7463 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7445 Intermediate Similarity NPD1558 Phase 1
0.7445 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7445 Intermediate Similarity NPD1613 Approved
0.7431 Intermediate Similarity NPD1511 Approved
0.7424 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7415 Intermediate Similarity NPD824 Approved
0.7405 Intermediate Similarity NPD1535 Discovery
0.7405 Intermediate Similarity NPD3705 Approved
0.7391 Intermediate Similarity NPD230 Phase 1
0.7388 Intermediate Similarity NPD5647 Approved
0.7385 Intermediate Similarity NPD1778 Approved
0.7372 Intermediate Similarity NPD259 Phase 1
0.7368 Intermediate Similarity NPD6234 Discontinued
0.7368 Intermediate Similarity NPD1876 Approved
0.7355 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD6166 Phase 2
0.735 Intermediate Similarity NPD2860 Approved
0.735 Intermediate Similarity NPD2859 Approved
0.7348 Intermediate Similarity NPD1481 Phase 2
0.7343 Intermediate Similarity NPD4628 Phase 3
0.7338 Intermediate Similarity NPD6653 Approved
0.7329 Intermediate Similarity NPD1512 Approved
0.7324 Intermediate Similarity NPD4534 Discontinued
0.7319 Intermediate Similarity NPD1240 Approved
0.7317 Intermediate Similarity NPD290 Approved
0.7317 Intermediate Similarity NPD1358 Approved
0.7313 Intermediate Similarity NPD2797 Approved
0.7311 Intermediate Similarity NPD3020 Approved
0.7308 Intermediate Similarity NPD5691 Approved
0.7293 Intermediate Similarity NPD2982 Phase 2
0.7293 Intermediate Similarity NPD2983 Phase 2
0.7279 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD37 Approved
0.7266 Intermediate Similarity NPD555 Phase 2
0.7265 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD2933 Approved
0.7265 Intermediate Similarity NPD2934 Approved
0.7259 Intermediate Similarity NPD6584 Phase 3
0.7259 Intermediate Similarity NPD2798 Approved
0.7252 Intermediate Similarity NPD17 Approved
0.7246 Intermediate Similarity NPD8032 Phase 2
0.7237 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7236 Intermediate Similarity NPD3134 Approved
0.7231 Intermediate Similarity NPD9545 Approved
0.7218 Intermediate Similarity NPD2981 Phase 2
0.7214 Intermediate Similarity NPD1607 Approved
0.7206 Intermediate Similarity NPD9569 Approved
0.7206 Intermediate Similarity NPD3018 Phase 2
0.7203 Intermediate Similarity NPD844 Approved
0.7203 Intermediate Similarity NPD5958 Discontinued
0.72 Intermediate Similarity NPD5451 Approved
0.7197 Intermediate Similarity NPD3496 Discontinued
0.7194 Intermediate Similarity NPD2979 Phase 3
0.7194 Intermediate Similarity NPD943 Approved
0.7185 Intermediate Similarity NPD987 Approved
0.7183 Intermediate Similarity NPD6099 Approved
0.7183 Intermediate Similarity NPD6100 Approved
0.7183 Intermediate Similarity NPD2161 Phase 2
0.7183 Intermediate Similarity NPD2438 Suspended
0.7181 Intermediate Similarity NPD3455 Phase 2
0.7176 Intermediate Similarity NPD5585 Approved
0.7174 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7174 Intermediate Similarity NPD5110 Phase 2
0.7174 Intermediate Similarity NPD5111 Phase 2
0.7174 Intermediate Similarity NPD3268 Approved
0.7174 Intermediate Similarity NPD5109 Approved
0.7172 Intermediate Similarity NPD6190 Approved
0.7171 Intermediate Similarity NPD3817 Phase 2
0.717 Intermediate Similarity NPD7074 Phase 3
0.7165 Intermediate Similarity NPD9377 Approved
0.7165 Intermediate Similarity NPD5535 Approved
0.7165 Intermediate Similarity NPD821 Approved
0.7165 Intermediate Similarity NPD9379 Approved
0.7162 Intermediate Similarity NPD3640 Phase 3
0.7162 Intermediate Similarity NPD3639 Approved
0.7162 Intermediate Similarity NPD3641 Approved
0.7153 Intermediate Similarity NPD3060 Approved
0.7153 Intermediate Similarity NPD2614 Approved
0.7153 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD3818 Discontinued
0.7143 Intermediate Similarity NPD275 Approved
0.7143 Intermediate Similarity NPD274 Approved
0.7143 Intermediate Similarity NPD3146 Approved
0.7143 Intermediate Similarity NPD3688 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD2344 Approved
0.7124 Intermediate Similarity NPD4965 Approved
0.7124 Intermediate Similarity NPD4966 Approved
0.7124 Intermediate Similarity NPD4967 Phase 2
0.7122 Intermediate Similarity NPD1726 Clinical (unspecified phase)
0.7121 Intermediate Similarity NPD6516 Phase 2
0.7121 Intermediate Similarity NPD2668 Approved
0.7121 Intermediate Similarity NPD2667 Approved
0.7121 Intermediate Similarity NPD5846 Approved
0.7115 Intermediate Similarity NPD6232 Discontinued
0.7113 Intermediate Similarity NPD1510 Phase 2
0.7113 Intermediate Similarity NPD2799 Discontinued
0.7111 Intermediate Similarity NPD196 Phase 1
0.7107 Intermediate Similarity NPD7054 Approved
0.7097 Intermediate Similarity NPD968 Approved
0.7092 Intermediate Similarity NPD2653 Approved
0.709 Intermediate Similarity NPD2230 Approved
0.709 Intermediate Similarity NPD2233 Approved
0.709 Intermediate Similarity NPD2232 Approved
0.7089 Intermediate Similarity NPD7473 Discontinued
0.7083 Intermediate Similarity NPD2424 Discontinued
0.708 Intermediate Similarity NPD2861 Phase 2
0.7077 Intermediate Similarity NPD9493 Approved
0.7075 Intermediate Similarity NPD4357 Discontinued
0.7067 Intermediate Similarity NPD3866 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD2239 Approved
0.7063 Intermediate Similarity NPD7472 Approved
0.7063 Intermediate Similarity NPD4476 Approved
0.7063 Intermediate Similarity NPD4477 Approved
0.7063 Intermediate Similarity NPD2240 Approved
0.7051 Intermediate Similarity NPD7199 Phase 2
0.705 Intermediate Similarity NPD5718 Phase 2
0.7049 Intermediate Similarity NPD291 Approved
0.7047 Intermediate Similarity NPD6662 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD7228 Approved
0.7037 Intermediate Similarity NPD6583 Phase 3
0.7037 Intermediate Similarity NPD6582 Phase 2
0.7034 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD4380 Phase 2
0.7014 Intermediate Similarity NPD7266 Discontinued
0.7007 Intermediate Similarity NPD4624 Approved
0.7 Intermediate Similarity NPD3686 Approved
0.7 Intermediate Similarity NPD6663 Approved
0.7 Intermediate Similarity NPD3687 Approved
0.7 Intermediate Similarity NPD288 Approved
0.7 Intermediate Similarity NPD255 Approved
0.7 Intermediate Similarity NPD256 Approved
0.6994 Remote Similarity NPD3534 Clinical (unspecified phase)
0.6986 Remote Similarity NPD7003 Approved
0.6986 Remote Similarity NPD6331 Phase 2
0.6985 Remote Similarity NPD2922 Phase 1
0.6978 Remote Similarity NPD9537 Phase 1
0.6978 Remote Similarity NPD9536 Phase 1
0.6978 Remote Similarity NPD2669 Clinical (unspecified phase)
0.6974 Remote Similarity NPD6873 Phase 2
0.6967 Remote Similarity NPD289 Clinical (unspecified phase)
0.6966 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6966 Remote Similarity NPD7153 Discontinued
0.6966 Remote Similarity NPD970 Clinical (unspecified phase)
0.6963 Remote Similarity NPD9717 Approved
0.6963 Remote Similarity NPD9269 Phase 2

  Bioactivity similarity: Similar Natural Products in NPASS

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.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data