Structure

Physi-Chem Properties

Molecular Weight:  594.45
Volume:  644.505
LogP:  8.487
LogD:  4.669
LogS:  -6.79
# Rotatable Bonds:  23
TPSA:  112.52
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  3
# Heavy Atoms:  7

MedChem Properties

QED Drug-Likeness Score:  0.096
Synthetic Accessibility Score:  4.641
Fsp3:  0.886
Lipinski Rule-of-5:  Rejected
Pfizer Rule:  Accepted
GSK Rule:  Rejected
BMS Rule:  1
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -5.287
MDCK Permeability:  1.744816472637467e-05
Pgp-inhibitor:  0.075
Pgp-substrate:  0.983
Human Intestinal Absorption (HIA):  0.013
20% Bioavailability (F20%):  0.984
30% Bioavailability (F30%):  0.415

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.006
Plasma Protein Binding (PPB):  98.21916961669922%
Volume Distribution (VD):  0.685
Pgp-substrate:  2.9729652404785156%

ADMET: Metabolism

CYP1A2-inhibitor:  0.017
CYP1A2-substrate:  0.515
CYP2C19-inhibitor:  0.069
CYP2C19-substrate:  0.059
CYP2C9-inhibitor:  0.058
CYP2C9-substrate:  0.963
CYP2D6-inhibitor:  0.006
CYP2D6-substrate:  0.104
CYP3A4-inhibitor:  0.115
CYP3A4-substrate:  0.029

ADMET: Excretion

Clearance (CL):  3.592
Half-life (T1/2):  0.096

ADMET: Toxicity

hERG Blockers:  0.284
Human Hepatotoxicity (H-HT):  0.28
Drug-inuced Liver Injury (DILI):  0.161
AMES Toxicity:  0.023
Rat Oral Acute Toxicity:  0.408
Maximum Recommended Daily Dose:  0.77
Skin Sensitization:  0.967
Carcinogencity:  0.039
Eye Corrosion:  0.003
Eye Irritation:  0.019
Respiratory Toxicity:  0.194

Download Data

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

  Natural Product: NPC274443

Natural Product ID:  NPC274443
Common Name*:   Lapachol
IUPAC Name:   n.a.
Synonyms:  
Standard InCHIKey:  CIEYTVIYYGTCCI-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C15H14O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-7,18H,8H2,1-2H3
SMILES:  CC(=CCC1=C(O)C(=O)c2c(C1=O)cccc2)C
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL15193
PubChem CID:   NA
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000012] Lipids and lipid-like molecules
      • [CHEMONTID:0000259] Prenol lipids
        • [CHEMONTID:0001534] Quinone and hydroquinone lipids
          • [CHEMONTID:0001547] Vitamin K compounds

*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
NPO6987 Tolypothrix byssoidea Species Tolypothrichaceae Bacteria n.a. n.a. n.a. PMID[11429991]
NPO3427 Aglaia rubiginosa Species Meliaceae Eukaryota twigs and leaves n.a. n.a. PMID[15043407]
NPO23838 Kitasatospora kifunensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. PMID[17191679]
NPO1376 Landsburgia quercifolia Species Sargassaceae Eukaryota n.a. n.a. n.a. PMID[1791483]
NPO487 Tabebuia avellanedae Species Bignoniaceae Eukaryota n.a. n.a. n.a. PMID[17950604]
NPO487 Tabebuia avellanedae Species Bignoniaceae Eukaryota n.a. bark n.a. PMID[17950604]
NPO487 Tabebuia avellanedae Species Bignoniaceae Eukaryota n.a. Brazilian n.a. PMID[19674905]
NPO10199 Leuconotis griffithii n.a. n.a. n.a. n.a. n.a. n.a. PMID[20153644]
NPO10199 Leuconotis griffithii n.a. n.a. n.a. n.a. n.a. n.a. PMID[23647487]
NPO10199 Leuconotis griffithii n.a. n.a. n.a. n.a. n.a. n.a. PMID[30362746]
NPO487 Tabebuia avellanedae Species Bignoniaceae Eukaryota n.a. n.a. n.a. PMID[32044231]
NPO19293 Tabebuia cassinoides Species Bignoniaceae Eukaryota n.a. n.a. n.a. PMID[7153777]
NPO5788 Millingtonia hortensis Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO228 Physostigma venenosum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO5788 Millingtonia hortensis Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO228 Physostigma venenosum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5788 Millingtonia hortensis Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO228 Physostigma venenosum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5788 Millingtonia hortensis Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO856 Helichrysum mimetes Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10196 Echinocereus blanckii Species Cactaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3427 Aglaia rubiginosa Species Meliaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4489 Achillea serbica Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11724 Vernonia venosissima Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11189 Anabaena sphaerica Species 0stocaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO8719 Fusarium vasinfectum Species Nectriaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19293 Tabebuia cassinoides Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO10826 Rabdosia weisiensis Species Lamiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3143 Artemisia carruthii Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO228 Physostigma venenosum Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23838 Kitasatospora kifunensis Species Streptomycetaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO449 Trichocentrum cebolletum Species Orchidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO4214 Centaurea collina Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6710 Sinapis nigra Species Brassicaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO12083 Hydnellum zonatum Species Thelephoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5445 Euonymus nanus Species Celastraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO487 Tabebuia avellanedae Species Bignoniaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO8231 Jaspis digonoxea Species Ancorinidae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6987 Tolypothrix byssoidea Species Tolypothrichaceae Bacteria n.a. n.a. n.a. Database[UNPD]
NPO12727 Rufoplaca arenaria Species Teloschistaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11437 Alluaudia ascendens Species Didiereaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3751 Orthantha lutea n.a. n.a. n.a. n.a. n.a. n.a. Database[UNPD]
NPO10199 Leuconotis griffithii n.a. n.a. n.a. 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
NPT91 Cell Line KB Homo sapiens ED50 = 4.4 ug ml-1 PMID[510189]
NPT1566 Individual Protein Glyoxalase I Homo sapiens Ki = 37153.52 nM PMID[510191]
NPT116 Cell Line HL-60 Homo sapiens IC50 = 3180.0 nM PMID[510192]
NPT80 Cell Line Raji Homo sapiens Activity = 50.0 % PMID[510193]
NPT80 Cell Line Raji Homo sapiens Activity = 60.0 % PMID[510193]
NPT80 Cell Line Raji Homo sapiens Activity > 80.0 % PMID[510193]
NPT168 Cell Line P388 Mus musculus IC50 = 0.2 ug.mL-1 PMID[510196]
NPT91 Cell Line KB Homo sapiens ED50 = 4.4 ug ml-1 PMID[510197]
NPT90 Cell Line DU-145 Homo sapiens IC50 = 64.59 nM PMID[510199]
NPT90 Cell Line DU-145 Homo sapiens Inhibition = 78.12 % PMID[510199]
NPT941 Cell Line HaCaT Homo sapiens IC50 > 10000.0 nM PMID[510200]
NPT306 Cell Line PC-3 Homo sapiens EC50 = 1970.0 nM PMID[510201]
NPT81 Cell Line A549 Homo sapiens EC50 = 4780.0 nM PMID[510201]
NPT83 Cell Line MCF7 Homo sapiens EC50 = 10150.0 nM PMID[510201]
NPT80 Cell Line Raji Homo sapiens Activity = 50.0 % PMID[510201]
NPT80 Cell Line Raji Homo sapiens Activity = 60.0 % PMID[510201]
NPT179 Cell Line A2780 Homo sapiens GI50 = 1900.0 nM PMID[510202]
NPT1723 Cell Line HBL-100 Homo sapiens GI50 = 7800.0 nM PMID[510202]
NPT165 Cell Line HeLa Homo sapiens GI50 = 2300.0 nM PMID[510202]
NPT1577 Cell Line SW1573 Homo sapiens GI50 = 34000.0 nM PMID[510202]
NPT396 Cell Line T47D Homo sapiens GI50 = 76000.0 nM PMID[510202]
NPT1183 Cell Line WiDr Homo sapiens GI50 = 36000.0 nM PMID[510202]
NPT927 Cell Line PBMC Homo sapiens IC50 = 2100.0 nM PMID[510203]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 31622.8 nM PMID[510204]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 25118.9 nM PMID[510205]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 19952.6 nM PMID[510205]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 28183.8 nM PMID[510205]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 19952.6 nM PMID[510204]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[510205]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[510204]
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus Potency = 12589.3 nM PMID[510204]
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 17782.8 nM PMID[510205]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 1774.1 nM PMID[510204]
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 1119.4 nM PMID[510205]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 2511.9 nM PMID[510204]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 3162.3 nM PMID[510205]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 25118.9 nM PMID[510204]
NPT927 Cell Line PBMC Homo sapiens IC50 > 103190.0 nM PMID[510206]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 35481.3 nM PMID[510204]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 25118.9 nM PMID[510205]
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency n.a. 35481.3 nM PMID[510204]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 31332.86 nM PMID[510207]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 17378.01 nM PMID[510207]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 23442.29 nM PMID[510207]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 34914.03 nM PMID[510207]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 48865.24 nM PMID[510207]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 79615.94 nM PMID[510207]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 6501.3 nM PMID[510207]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 7852.36 nM PMID[510207]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 36897.76 nM PMID[510207]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 11694.99 nM PMID[510207]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 35075.19 nM PMID[510207]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 6622.17 nM PMID[510207]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 60394.86 nM PMID[510207]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 24266.1 nM PMID[510207]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 5807.64 nM PMID[510207]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 34833.73 nM PMID[510207]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 32284.94 nM PMID[510207]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 10864.26 nM PMID[510207]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[510207]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 26730.06 nM PMID[510207]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 9141.13 nM PMID[510207]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 8531.0 nM PMID[510207]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 16368.17 nM PMID[510207]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 37757.22 nM PMID[510207]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 20606.3 nM PMID[510207]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 20796.97 nM PMID[510207]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 34593.94 nM PMID[510207]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 9246.98 nM PMID[510207]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 19724.23 nM PMID[510207]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 42364.3 nM PMID[510207]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 45814.19 nM PMID[510207]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 30408.85 nM PMID[510207]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 25763.21 nM PMID[510207]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 33651.16 nM PMID[510207]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 8298.51 nM PMID[510207]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 51760.68 nM PMID[510207]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 35481.34 nM PMID[510207]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 48865.24 nM PMID[510207]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 17258.38 nM PMID[510207]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 57147.86 nM PMID[510207]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 86297.85 nM PMID[510207]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 3681.29 nM PMID[510207]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 5023.43 nM PMID[510207]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 11857.69 nM PMID[510207]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 24378.11 nM PMID[510207]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 78704.58 nM PMID[510207]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 2924.15 nM PMID[510207]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 16180.8 nM PMID[510207]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 60255.96 nM PMID[510207]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 47752.93 nM PMID[510207]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 61376.2 nM PMID[510207]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 5000.35 nM PMID[510207]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 13396.77 nM PMID[510207]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 54954.09 nM PMID[510207]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 18535.32 nM PMID[510207]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 22646.44 nM PMID[510207]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 46131.76 nM PMID[510207]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 34833.73 nM PMID[510207]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 22181.96 nM PMID[510207]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 100000.0 nM PMID[510207]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 28641.78 nM PMID[510207]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 21627.19 nM PMID[510207]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 25468.3 nM PMID[510207]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 18365.38 nM PMID[510207]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 53826.98 nM PMID[510207]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 22284.35 nM PMID[510207]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 22961.49 nM PMID[510207]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 40738.03 nM PMID[510207]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 52360.04 nM PMID[510207]
NPT732 Cell Line HOP-18 Homo sapiens GI50 n.a. 15240.53 nM PMID[510207]
NPT1627 Individual Protein G-protein coupled receptor 35 Homo sapiens EC50 = 2840.0 nM PMID[510209]
NPT1627 Individual Protein G-protein coupled receptor 35 Homo sapiens EC50 = 47900.0 nM PMID[510209]
NPT1627 Individual Protein G-protein coupled receptor 35 Homo sapiens IC50 = 4660.0 nM PMID[510209]
NPT1627 Individual Protein G-protein coupled receptor 35 Homo sapiens Efficacy = 328.0 picometer PMID[510209]
NPT1627 Individual Protein G-protein coupled receptor 35 Homo sapiens Ratio = 8.7 n.a. PMID[510209]
NPT1723 Cell Line HBL-100 Homo sapiens GI50 = 7800.0 nM PMID[510210]
NPT165 Cell Line HeLa Homo sapiens GI50 = 2300.0 nM PMID[510210]
NPT1577 Cell Line SW1573 Homo sapiens GI50 = 34000.0 nM PMID[510210]
NPT1183 Cell Line WiDr Homo sapiens GI50 = 36000.0 nM PMID[510210]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 25929.0 nM PMID[510204]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 29092.9 nM PMID[510204]
NPT114 Cell Line LoVo Homo sapiens IC50 = 9000.0 nM PMID[510219]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 4000.0 nM PMID[510219]
NPT170 Cell Line SK-MEL-28 Homo sapiens IC50 = 8000.0 nM PMID[510219]
NPT81 Cell Line A549 Homo sapiens IC50 = 8000.0 nM PMID[510219]
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency n.a. 4466.8 nM PMID[510205]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 10000.0 nM PMID[510222]
NPT111 Cell Line K562 Homo sapiens IC50 > 10000.0 nM PMID[510222]
NPT65 Cell Line HepG2 Homo sapiens CC50 > 4130700.0 nM PMID[510223]
NPT3060 Individual Protein Dual specificity phosphatase Cdc25A Homo sapiens IC50 = 33200.0 nM PMID[510224]
NPT82 Cell Line MDA-MB-231 Homo sapiens IC50 > 30000.0 nM PMID[510227]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 30000.0 nM PMID[510227]
NPT81 Cell Line A549 Homo sapiens IC50 > 30000.0 nM PMID[510227]
NPT1385 Individual Protein Histone-lysine N-methyltransferase SETD7 Homo sapiens Inhibition = 4.0 % PMID[510228]
NPT1385 Individual Protein Histone-lysine N-methyltransferase SETD7 Homo sapiens Inhibition = 3.0 % PMID[510228]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 17280.4 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 68171.3 nM PubChem BioAssay data set
NPT32 Organism Mus musculus Mus musculus Lysis = 65.0 % PMID[510188]
NPT474 Organism Plasmodium berghei Plasmodium berghei Inhibition = 0.0 % PMID[510190]
NPT35 Others n.a. LogP = 4.1 n.a. PMID[510192]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 65.2 % PMID[510193]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 8.9 % PMID[510193]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 32.8 % PMID[510193]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 Inhibition = 86.6 % PMID[510193]
NPT164 Organism Human herpesvirus 4 Human herpesvirus 4 IC50 = 311400.0 nM PMID[510193]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 31300.0 nM PMID[510194]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi Activity = 51.8 % PMID[510194]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi Activity = 82.0 % PMID[510194]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi Activity = 41.7 % PMID[510194]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 410800.0 nM PMID[510195]
NPT2 Others Unspecified Activity = 8.9 % PMID[510201]
NPT2 Others Unspecified Activity = 32.8 % PMID[510201]
NPT2 Others Unspecified Activity = 65.2 % PMID[510201]
NPT2 Others Unspecified Activity = 86.6 % PMID[510201]
NPT2 Others Unspecified IC50 = 311400.0 nM PMID[510201]
NPT176 Organism Artemia salina Artemia salina Activity = 5.0 ppm PMID[510202]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 410800.0 nM PMID[510203]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 3981.1 nM PMID[510205]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 3162.3 nM PMID[510204]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PMID[510205]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 25118.9 nM PMID[510205]
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 19952.6 nM PMID[510204]
NPT790 Organism Mycobacterium tuberculosis H37Rv Mycobacterium tuberculosis H37Rv MIC = 206600.0 nM PMID[510206]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 206600.0 nM PMID[510206]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 413200.0 nM PMID[510206]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 410800.0 nM PMID[510208]
NPT614 Tissue Plasma Rattus norvegicus Drug metabolism = 0.7 ug ml-1 PMID[510211]
NPT614 Tissue Plasma Rattus norvegicus Drug metabolism = 6.0 ug ml-1 PMID[510211]
NPT614 Tissue Plasma Rattus norvegicus Drug metabolism = 1.4 ug ml-1 PMID[510211]
NPT614 Tissue Plasma Rattus norvegicus Drug metabolism = 0.6 ug ml-1 PMID[510211]
NPT614 Tissue Plasma Rattus norvegicus Cp = 2.0 ug ml-1 PMID[510211]
NPT614 Tissue Plasma Rattus norvegicus Cp = 37.0 ug ml-1 PMID[510211]
NPT1365 Organism Trichoplusia ni Trichoplusia ni mortality = 10.0 % PMID[510212]
NPT1365 Organism Trichoplusia ni Trichoplusia ni FDI = 9.1 % PMID[510212]
NPT314 Organism Bacillus cereus Bacillus cereus MIC > 78.12 ug.mL-1 PMID[510213]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 78.12 ug.mL-1 PMID[510213]
NPT19 Organism Escherichia coli Escherichia coli MIC > 78.12 ug.mL-1 PMID[510213]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MBC = 645.66 uM PMID[510213]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 161400.0 nM PMID[510213]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 410800.0 nM PMID[510215]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 24100.0 nM PMID[510216]
NPT2 Others Unspecified Ratio CC50/IC50 = 0.94 n.a. PMID[510217]
NPT2 Others Unspecified Ratio CC50/IC50 = 0.58 n.a. PMID[510217]
NPT2 Others Unspecified Ratio CC50/IC50 = 0.59 n.a. PMID[510217]
NPT2 Others Unspecified Ratio CC50/IC50 = 1.71 n.a. PMID[510217]
NPT27 Others Unspecified CC50 = 59300.0 nM PMID[510217]
NPT634 Organism Leishmania amazonensis Leishmania amazonensis IC50 = 63280.0 nM PMID[510217]
NPT634 Organism Leishmania amazonensis Leishmania amazonensis IC50 = 102050.0 nM PMID[510217]
NPT1021 Organism Leishmania infantum Leishmania infantum IC50 = 99880.0 nM PMID[510217]
NPT1021 Organism Leishmania infantum Leishmania infantum IC50 = 34720.0 nM PMID[510217]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 115.5 % PMID[510218]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 108.17 % PMID[510218]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 11000.0 nM PMID[510219]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 8000.0 nM PMID[510219]
NPT2 Others Unspecified Potency n.a. 3548.1 nM PMID[510204]
NPT2 Others Unspecified Potency n.a. 25118.9 nM PMID[510205]
NPT2 Others Unspecified Potency n.a. 5011.9 nM PMID[510204]
NPT2 Others Unspecified Potency n.a. 35481.3 nM PMID[510205]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 12560.0 nM PMID[510221]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 20360.0 nM PMID[510221]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 20230.0 nM PMID[510221]
NPT2 Others Unspecified Ratio CC50/IC50 > 33.4 n.a. PMID[510223]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 123500.0 nM PMID[510223]
NPT911 Individual Protein Dual specificity phosphatase Cdc25B Homo sapiens IC50 = 42700.0 nM PMID[510224]
NPT25570 SINGLE PROTEIN Dihydroorotate dehydrogenase (quinone), mitochondrial Schistosoma mansoni Activity = 0.0 % PMID[510225]
NPT25570 SINGLE PROTEIN Dihydroorotate dehydrogenase (quinone), mitochondrial Schistosoma mansoni IC50 = 19.0 nM PMID[510225]
NPT21852 SINGLE PROTEIN Dihydroorotate dehydrogenase Homo sapiens IC50 = 100.0 nM PMID[510225]
NPT2 Others Unspecified Ratio IC50 = 5.26 n.a. PMID[510225]
NPT21772 PROTEIN COMPLEX GroEL/GroES Escherichia coli Inhibition = 62.0 % PMID[510226]
NPT21772 PROTEIN COMPLEX GroEL/GroES Escherichia coli Inhibition = 89.0 % PMID[510226]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[510229]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[510229]
NPT2 Others Unspecified IC50 = 19000.0 nM PMID[510230]
NPT2 Others Unspecified Potency n.a. 4870.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 38335.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 217.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48702.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1090.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1526.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 96294.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24188.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54150.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30451 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 771.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 171.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1540.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48261.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1938.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24409.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 60757.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76489.5 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 30729.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13602 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3447.9 nM PubChem BioAssay data set

☑ 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 NPC274443 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
0.9895 High Similarity NPC244427
0.9895 High Similarity NPC222390
0.9794 High Similarity NPC172483
0.9474 High Similarity NPC156021
0.9223 High Similarity NPC292834
0.901 High Similarity NPC134120
0.899 High Similarity NPC112552
0.8952 High Similarity NPC143768
0.8932 High Similarity NPC192577
0.8762 High Similarity NPC137315
0.8738 High Similarity NPC100767
0.8725 High Similarity NPC329282
0.8679 High Similarity NPC186128
0.8636 High Similarity NPC318173
0.8632 High Similarity NPC157778
0.8627 High Similarity NPC247976
0.8624 High Similarity NPC469843
0.8585 High Similarity NPC291799
0.8559 High Similarity NPC204784
0.8545 High Similarity NPC323440
0.8545 High Similarity NPC80605
0.8545 High Similarity NPC222968
0.8529 High Similarity NPC320891
0.8526 High Similarity NPC43945
0.8519 High Similarity NPC326664
0.8519 High Similarity NPC241851
0.8482 Intermediate Similarity NPC105709
0.8476 Intermediate Similarity NPC203732
0.8476 Intermediate Similarity NPC470391
0.8454 Intermediate Similarity NPC173413
0.844 Intermediate Similarity NPC470764
0.8411 Intermediate Similarity NPC474057
0.8367 Intermediate Similarity NPC284475
0.8367 Intermediate Similarity NPC110704
0.8283 Intermediate Similarity NPC155232
0.8283 Intermediate Similarity NPC1682
0.8283 Intermediate Similarity NPC188844
0.8269 Intermediate Similarity NPC329556
0.8261 Intermediate Similarity NPC65627
0.82 Intermediate Similarity NPC238219
0.82 Intermediate Similarity NPC34243
0.819 Intermediate Similarity NPC328107
0.819 Intermediate Similarity NPC318067
0.8182 Intermediate Similarity NPC67377
0.8182 Intermediate Similarity NPC133461
0.8182 Intermediate Similarity NPC471721
0.8182 Intermediate Similarity NPC196673
0.8165 Intermediate Similarity NPC218855
0.812 Intermediate Similarity NPC295664
0.8108 Intermediate Similarity NPC93181
0.8105 Intermediate Similarity NPC215008
0.81 Intermediate Similarity NPC153885
0.81 Intermediate Similarity NPC59677
0.8091 Intermediate Similarity NPC471481
0.8091 Intermediate Similarity NPC470253
0.8081 Intermediate Similarity NPC19256
0.8073 Intermediate Similarity NPC265513
0.8061 Intermediate Similarity NPC477704
0.8061 Intermediate Similarity NPC477693
0.8058 Intermediate Similarity NPC229242
0.8051 Intermediate Similarity NPC236405
0.8041 Intermediate Similarity NPC160339
0.8041 Intermediate Similarity NPC307
0.8037 Intermediate Similarity NPC83409
0.8037 Intermediate Similarity NPC185763
0.8037 Intermediate Similarity NPC37914
0.8036 Intermediate Similarity NPC62138
0.802 Intermediate Similarity NPC289883
0.8019 Intermediate Similarity NPC249067
0.8018 Intermediate Similarity NPC130591
0.8018 Intermediate Similarity NPC234637
0.8 Intermediate Similarity NPC25458
0.8 Intermediate Similarity NPC212415
0.8 Intermediate Similarity NPC476484
0.7983 Intermediate Similarity NPC81135
0.7983 Intermediate Similarity NPC231774
0.7966 Intermediate Similarity NPC310540
0.7965 Intermediate Similarity NPC158157
0.7963 Intermediate Similarity NPC112903
0.7941 Intermediate Similarity NPC260233
0.7928 Intermediate Similarity NPC13784
0.7928 Intermediate Similarity NPC93287
0.7925 Intermediate Similarity NPC255676
0.7913 Intermediate Similarity NPC476645
0.79 Intermediate Similarity NPC277277
0.789 Intermediate Similarity NPC318327
0.7885 Intermediate Similarity NPC145052
0.7885 Intermediate Similarity NPC134882
0.7885 Intermediate Similarity NPC49994
0.7885 Intermediate Similarity NPC75724
0.7879 Intermediate Similarity NPC267262
0.7864 Intermediate Similarity NPC12695
0.7857 Intermediate Similarity NPC477411
0.7857 Intermediate Similarity NPC196075
0.7845 Intermediate Similarity NPC206778
0.7845 Intermediate Similarity NPC285829
0.7838 Intermediate Similarity NPC66208
0.7833 Intermediate Similarity NPC15837
0.783 Intermediate Similarity NPC284477
0.783 Intermediate Similarity NPC304873
0.781 Intermediate Similarity NPC217621
0.781 Intermediate Similarity NPC54647
0.78 Intermediate Similarity NPC418308
0.7798 Intermediate Similarity NPC211439
0.7797 Intermediate Similarity NPC307174
0.7788 Intermediate Similarity NPC217111
0.7788 Intermediate Similarity NPC228936
0.7788 Intermediate Similarity NPC239185
0.7788 Intermediate Similarity NPC186933
0.7788 Intermediate Similarity NPC476357
0.7788 Intermediate Similarity NPC265220
0.7788 Intermediate Similarity NPC274839
0.7788 Intermediate Similarity NPC240042
0.7788 Intermediate Similarity NPC215419
0.7778 Intermediate Similarity NPC322387
0.7778 Intermediate Similarity NPC472981
0.7778 Intermediate Similarity NPC105899
0.7767 Intermediate Similarity NPC172925
0.7755 Intermediate Similarity NPC95965
0.775 Intermediate Similarity NPC123506
0.7748 Intermediate Similarity NPC210089
0.7736 Intermediate Similarity NPC109514
0.7736 Intermediate Similarity NPC476993
0.7736 Intermediate Similarity NPC282895
0.7724 Intermediate Similarity NPC27659
0.7723 Intermediate Similarity NPC67585
0.7723 Intermediate Similarity NPC274455
0.7723 Intermediate Similarity NPC303967
0.7723 Intermediate Similarity NPC110420
0.7723 Intermediate Similarity NPC70940
0.7723 Intermediate Similarity NPC86670
0.7719 Intermediate Similarity NPC226093
0.7719 Intermediate Similarity NPC135730
0.7712 Intermediate Similarity NPC120545
0.7708 Intermediate Similarity NPC145053
0.7705 Intermediate Similarity NPC237225
0.77 Intermediate Similarity NPC329064
0.7684 Intermediate Similarity NPC300205
0.7667 Intermediate Similarity NPC164014
0.7658 Intermediate Similarity NPC95172
0.7647 Intermediate Similarity NPC164947
0.7647 Intermediate Similarity NPC282577
0.7647 Intermediate Similarity NPC91478
0.7636 Intermediate Similarity NPC226699
0.7623 Intermediate Similarity NPC478162
0.7623 Intermediate Similarity NPC478165
0.7619 Intermediate Similarity NPC253423
0.7619 Intermediate Similarity NPC103048
0.7615 Intermediate Similarity NPC209632
0.7615 Intermediate Similarity NPC471186
0.7611 Intermediate Similarity NPC231717
0.7607 Intermediate Similarity NPC202015
0.7604 Intermediate Similarity NPC190567
0.7604 Intermediate Similarity NPC164086
0.76 Intermediate Similarity NPC69057
0.7596 Intermediate Similarity NPC472880
0.7586 Intermediate Similarity NPC471553
0.7583 Intermediate Similarity NPC135062
0.7581 Intermediate Similarity NPC198305
0.7579 Intermediate Similarity NPC36342
0.7579 Intermediate Similarity NPC285470
0.7579 Intermediate Similarity NPC2785
0.7573 Intermediate Similarity NPC323420
0.7568 Intermediate Similarity NPC85493
0.7563 Intermediate Similarity NPC167323
0.7563 Intermediate Similarity NPC269923
0.7551 Intermediate Similarity NPC285773
0.7551 Intermediate Similarity NPC273758
0.7547 Intermediate Similarity NPC329387
0.7547 Intermediate Similarity NPC317280
0.7545 Intermediate Similarity NPC6984
0.7544 Intermediate Similarity NPC242136
0.7544 Intermediate Similarity NPC11824
0.7542 Intermediate Similarity NPC232958
0.7541 Intermediate Similarity NPC51037
0.7541 Intermediate Similarity NPC1991
0.7541 Intermediate Similarity NPC306765
0.7541 Intermediate Similarity NPC3224
0.754 Intermediate Similarity NPC171968
0.7526 Intermediate Similarity NPC12936
0.7526 Intermediate Similarity NPC273033
0.7525 Intermediate Similarity NPC153308
0.7524 Intermediate Similarity NPC219573
0.7524 Intermediate Similarity NPC185208
0.7523 Intermediate Similarity NPC114594
0.7522 Intermediate Similarity NPC280789
0.7522 Intermediate Similarity NPC212718
0.7522 Intermediate Similarity NPC471189
0.7521 Intermediate Similarity NPC142956
0.752 Intermediate Similarity NPC205360
0.75 Intermediate Similarity NPC300274
0.75 Intermediate Similarity NPC171460
0.75 Intermediate Similarity NPC108288
0.75 Intermediate Similarity NPC471832
0.75 Intermediate Similarity NPC278928
0.748 Intermediate Similarity NPC324209
0.7479 Intermediate Similarity NPC144547
0.7478 Intermediate Similarity NPC306740
0.7478 Intermediate Similarity NPC474095
0.7477 Intermediate Similarity NPC141523

  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 NPC274443 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
0.8526 High Similarity NPD650 Approved
0.8367 Intermediate Similarity NPD7609 Phase 3
0.8283 Intermediate Similarity NPD7631 Approved
0.8269 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.8269 Intermediate Similarity NPD1929 Approved
0.8269 Intermediate Similarity NPD1930 Approved
0.8246 Intermediate Similarity NPD4879 Approved
0.8155 Intermediate Similarity NPD2066 Phase 3
0.8073 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.8019 Intermediate Similarity NPD1237 Approved
0.8 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD1932 Approved
0.7843 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7788 Intermediate Similarity NPD3495 Discontinued
0.7767 Intermediate Similarity NPD1693 Approved
0.7767 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD2329 Discontinued
0.7723 Intermediate Similarity NPD1086 Approved
0.7723 Intermediate Similarity NPD1089 Approved
0.7723 Intermediate Similarity NPD1090 Approved
0.7647 Intermediate Similarity NPD1239 Approved
0.7632 Intermediate Similarity NPD5951 Approved
0.7624 Intermediate Similarity NPD800 Approved
0.7573 Intermediate Similarity NPD1508 Approved
0.7573 Intermediate Similarity NPD1088 Approved
0.7551 Intermediate Similarity NPD9491 Approved
0.7526 Intermediate Similarity NPD942 Approved
0.75 Intermediate Similarity NPD4878 Approved
0.75 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD1565 Approved
0.7453 Intermediate Similarity NPD1564 Approved
0.7453 Intermediate Similarity NPD1566 Phase 3
0.7426 Intermediate Similarity NPD1087 Approved
0.7395 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD9256 Approved
0.7379 Intermediate Similarity NPD9258 Approved
0.7373 Intermediate Similarity NPD7009 Phase 2
0.7364 Intermediate Similarity NPD164 Approved
0.7358 Intermediate Similarity NPD1843 Approved
0.7345 Intermediate Similarity NPD1317 Discontinued
0.7317 Intermediate Similarity NPD1470 Approved
0.7288 Intermediate Similarity NPD7610 Discontinued
0.7273 Intermediate Similarity NPD1201 Approved
0.725 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7179 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD226 Approved
0.717 Intermediate Similarity NPD1563 Approved
0.717 Intermediate Similarity NPD1202 Approved
0.7167 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7157 Intermediate Similarity NPD9259 Approved
0.7157 Intermediate Similarity NPD9257 Approved
0.7143 Intermediate Similarity NPD9490 Approved
0.713 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD2345 Approved
0.7105 Intermediate Similarity NPD2182 Approved
0.7071 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7064 Intermediate Similarity NPD9495 Approved
0.7037 Intermediate Similarity NPD1989 Approved
0.7034 Intermediate Similarity NPD1246 Approved
0.7025 Intermediate Similarity NPD1245 Approved
0.6967 Remote Similarity NPD2932 Approved
0.6952 Remote Similarity NPD5346 Phase 2
0.6952 Remote Similarity NPD5347 Phase 2
0.6923 Remote Similarity NPD4793 Discontinued
0.6923 Remote Similarity NPD506 Clinical (unspecified phase)
0.6911 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6903 Remote Similarity NPD5909 Discontinued
0.688 Remote Similarity NPD182 Clinical (unspecified phase)
0.687 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6869 Remote Similarity NPD227 Approved
0.6869 Remote Similarity NPD225 Approved
0.6847 Remote Similarity NPD1238 Approved
0.6846 Remote Similarity NPD7961 Discontinued
0.6842 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3019 Approved
0.6825 Remote Similarity NPD1876 Approved
0.6822 Remote Similarity NPD7008 Discontinued
0.6822 Remote Similarity NPD5952 Clinical (unspecified phase)
0.68 Remote Similarity NPD3972 Approved
0.6752 Remote Similarity NPD664 Approved
0.675 Remote Similarity NPD2629 Approved
0.6741 Remote Similarity NPD1471 Phase 3
0.6724 Remote Similarity NPD9267 Approved
0.6724 Remote Similarity NPD9264 Approved
0.6724 Remote Similarity NPD9263 Approved
0.6723 Remote Similarity NPD7094 Approved
0.6723 Remote Similarity NPD6858 Approved
0.6696 Remote Similarity NPD1018 Approved
0.6667 Remote Similarity NPD6647 Phase 2
0.6667 Remote Similarity NPD74 Approved
0.6667 Remote Similarity NPD9266 Approved
0.6667 Remote Similarity NPD1241 Discontinued
0.6667 Remote Similarity NPD9545 Approved
0.6641 Remote Similarity NPD1164 Approved
0.6639 Remote Similarity NPD9493 Approved
0.6639 Remote Similarity NPD9508 Approved
0.6636 Remote Similarity NPD9260 Approved
0.6619 Remote Similarity NPD3300 Phase 2
0.6619 Remote Similarity NPD7236 Approved
0.6618 Remote Similarity NPD2346 Discontinued
0.6614 Remote Similarity NPD5157 Phase 1
0.6614 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6614 Remote Similarity NPD5159 Phase 2
0.661 Remote Similarity NPD2067 Discontinued
0.6589 Remote Similarity NPD4980 Approved
0.6589 Remote Similarity NPD2798 Approved
0.6589 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6583 Remote Similarity NPD5277 Phase 2
0.6579 Remote Similarity NPD2193 Phase 2
0.6579 Remote Similarity NPD2648 Phase 3
0.6574 Remote Similarity NPD3673 Approved
0.6574 Remote Similarity NPD3672 Approved
0.6562 Remote Similarity NPD1283 Approved
0.6562 Remote Similarity NPD1574 Approved
0.6542 Remote Similarity NPD1101 Approved
0.6538 Remote Similarity NPD3971 Phase 1
0.6522 Remote Similarity NPD9261 Approved
0.6515 Remote Similarity NPD3764 Approved
0.6512 Remote Similarity NPD1593 Approved
0.6508 Remote Similarity NPD3026 Approved
0.6508 Remote Similarity NPD3023 Approved
0.6491 Remote Similarity NPD3135 Clinical (unspecified phase)
0.648 Remote Similarity NPD3024 Approved
0.648 Remote Similarity NPD4102 Approved
0.648 Remote Similarity NPD3025 Approved
0.648 Remote Similarity NPD1651 Approved
0.648 Remote Similarity NPD4105 Approved
0.6471 Remote Similarity NPD651 Clinical (unspecified phase)
0.6471 Remote Similarity NPD3299 Clinical (unspecified phase)
0.646 Remote Similarity NPD253 Approved
0.6457 Remote Similarity NPD6287 Discontinued
0.6444 Remote Similarity NPD1607 Approved
0.6435 Remote Similarity NPD2196 Discontinued
0.6429 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6429 Remote Similarity NPD5306 Approved
0.6429 Remote Similarity NPD5305 Approved
0.6423 Remote Similarity NPD5405 Approved
0.6423 Remote Similarity NPD5408 Approved
0.6423 Remote Similarity NPD5404 Approved
0.6423 Remote Similarity NPD3317 Approved
0.6423 Remote Similarity NPD5406 Approved
0.6418 Remote Similarity NPD1240 Approved
0.6396 Remote Similarity NPD719 Approved
0.6396 Remote Similarity NPD720 Approved
0.6396 Remote Similarity NPD845 Approved
0.6393 Remote Similarity NPD2650 Approved
0.6393 Remote Similarity NPD1280 Clinical (unspecified phase)
0.6393 Remote Similarity NPD2652 Approved
0.6393 Remote Similarity NPD6010 Discontinued
0.6391 Remote Similarity NPD2313 Discontinued
0.6389 Remote Similarity NPD7239 Suspended
0.6379 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6378 Remote Similarity NPD4106 Approved
0.6378 Remote Similarity NPD4135 Approved
0.6378 Remote Similarity NPD4136 Approved
0.6377 Remote Similarity NPD2344 Approved
0.6377 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6372 Remote Similarity NPD1099 Approved
0.6372 Remote Similarity NPD1100 Approved
0.6357 Remote Similarity NPD7003 Approved
0.6357 Remote Similarity NPD1755 Approved
0.635 Remote Similarity NPD2799 Discontinued
0.6345 Remote Similarity NPD3226 Approved
0.6341 Remote Similarity NPD9281 Approved
0.6339 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6339 Remote Similarity NPD6049 Phase 2
0.6328 Remote Similarity NPD4806 Approved
0.6328 Remote Similarity NPD4807 Approved
0.6328 Remote Similarity NPD518 Clinical (unspecified phase)
0.6328 Remote Similarity NPD1281 Approved
0.6328 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6316 Remote Similarity NPD6966 Discovery
0.6306 Remote Similarity NPD752 Approved
0.6299 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6296 Remote Similarity NPD943 Approved
0.6293 Remote Similarity NPD2171 Approved
0.6283 Remote Similarity NPD2860 Approved
0.6283 Remote Similarity NPD2859 Approved
0.6281 Remote Similarity NPD3642 Approved
0.6281 Remote Similarity NPD3644 Approved
0.6281 Remote Similarity NPD3643 Approved
0.6279 Remote Similarity NPD9717 Approved
0.6279 Remote Similarity NPD1608 Approved
0.6271 Remote Similarity NPD1677 Discontinued
0.6271 Remote Similarity NPD2197 Approved
0.6271 Remote Similarity NPD5048 Discontinued
0.6271 Remote Similarity NPD2192 Approved
0.6269 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6262 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6261 Remote Similarity NPD3020 Approved
0.6261 Remote Similarity NPD3097 Clinical (unspecified phase)
0.625 Remote Similarity NPD4695 Discontinued
0.625 Remote Similarity NPD1409 Phase 3
0.6241 Remote Similarity NPD3750 Approved
0.6239 Remote Similarity NPD3357 Discontinued
0.6238 Remote Similarity NPD9716 Approved
0.6228 Remote Similarity NPD9566 Approved
0.6228 Remote Similarity NPD288 Approved
0.6224 Remote Similarity NPD8165 Discontinued

  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