Structure

Physi-Chem Properties

Molecular Weight:  166.06
Volume:  171.489
LogP:  2.376
LogD:  2.356
LogS:  -2.158
# Rotatable Bonds:  3
TPSA:  46.53
# H-Bond Aceptor:  3
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  3

MedChem Properties

QED Drug-Likeness Score:  0.678
Synthetic Accessibility Score:  1.405
Fsp3:  0.222
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Rejected
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.375
MDCK Permeability:  2.72888701147167e-05
Pgp-inhibitor:  0.001
Pgp-substrate:  0.0
Human Intestinal Absorption (HIA):  0.006
20% Bioavailability (F20%):  0.153
30% Bioavailability (F30%):  0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.446
Plasma Protein Binding (PPB):  89.28250885009766%
Volume Distribution (VD):  0.707
Pgp-substrate:  8.52147102355957%

ADMET: Metabolism

CYP1A2-inhibitor:  0.973
CYP1A2-substrate:  0.343
CYP2C19-inhibitor:  0.752
CYP2C19-substrate:  0.126
CYP2C9-inhibitor:  0.314
CYP2C9-substrate:  0.908
CYP2D6-inhibitor:  0.312
CYP2D6-substrate:  0.538
CYP3A4-inhibitor:  0.078
CYP3A4-substrate:  0.223

ADMET: Excretion

Clearance (CL):  14.564
Half-life (T1/2):  0.888

ADMET: Toxicity

hERG Blockers:  0.078
Human Hepatotoxicity (H-HT):  0.014
Drug-inuced Liver Injury (DILI):  0.161
AMES Toxicity:  0.009
Rat Oral Acute Toxicity:  0.047
Maximum Recommended Daily Dose:  0.007
Skin Sensitization:  0.347
Carcinogencity:  0.212
Eye Corrosion:  0.188
Eye Irritation:  0.991
Respiratory Toxicity:  0.066

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Similar NPs/Drugs  

  Natural Product: NPC27633

Natural Product ID:  NPC27633
Common Name*:   Ethylparaben
IUPAC Name:   ethyl 4-hydroxybenzoate
Synonyms:   E214; Ethyl hydroxybenzoate; Ethyl Parahydroxybenzoate; Ethylparaben
Standard InCHIKey:  NUVBSKCKDOMJSU-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
SMILES:  CCOC(=O)c1ccc(cc1)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL15841
PubChem CID:   8434
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0002279] Benzene and substituted derivatives
        • [CHEMONTID:0000176] Benzoic acids and derivatives
          • [CHEMONTID:0001350] Benzoic acid esters
            • [CHEMONTID:0004701] p-Hydroxybenzoic acid esters
              • [CHEMONTID:0004702] p-Hydroxybenzoic acid alkyl esters

*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
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. seed n.a. PMID[10898633]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. leaf n.a. PMID[15894448]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. root n.a. PMID[15894448]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. PMID[16499335]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota aerial parts purchased in Juhuacun herbal market, Kunming, Yunnan Province, China 2002-Oct PMID[16562826]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. PMID[18270436]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota stem bark n.a. n.a. PMID[18303853]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota Stems; Barks n.a. n.a. PMID[18303853]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[18357994]
NPO30336 Aeschynanthus bracteatus Species Gesneriaceae Eukaryota n.a. n.a. n.a. PMID[18590922]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. leaf n.a. PMID[21598983]
NPO997 Peltodon longipes Species Lamiaceae Eukaryota roots Santa Maria, South Brazil 2007-Dec PMID[21775156]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. leaf n.a. PMID[22026410]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. PMID[23793896]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. seed n.a. PMID[24967651]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. rhizome n.a. PMID[7714541]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. PMID[7760071]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. rhizome n.a. PMID[7798964]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. PMID[7964801]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. PMID[8377022]
NPO2853 Eschweilera coriacea Species Lecythidaceae Eukaryota bark Suriname rainforest n.a. PMID[9677272]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Flower n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Leaf n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota Plant n.a. n.a. Database[FooDB]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota Root n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota Seed n.a. n.a. Database[FooDB]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota Shoot n.a. n.a. Database[FooDB]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota Sprout Seedling n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota Stem n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. Database[FooDB]
NPO31566 Massa fermentata n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO21889 Pollen typhae n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO9927 Crinum asiaticum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO3630 Crotalaria crispata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO12299 Dens draconis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO8711 Herba plantaginis minutae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO3630 Crotalaria crispata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO5264 Dens draconis preparata n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12679 Pollen typhae preparata n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO9399 Radix solani melongenae Species Lymnaeidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO8319 Massa fermentata hordei germinatus n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO12299 Dens draconis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9927 Crinum asiaticum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3809 Eucalyptus cladocalyx Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[TM-MC]
NPO1412 Artemisia juncea Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO26343 Fagopyrum esculentum Species Polygonaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO19776 Hesperocyparis arizonica Species Cupressaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9650 Zanthoxylum nitidum Species Rutaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9144 Atriplex parvifolia Species Chenopodiaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23628 Imperata cylindrica Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11000 Eupatorium laevigatum Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO1920 Podocarpus elongata Species Podocarpaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3809 Eucalyptus cladocalyx Species Myrtaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO6621 Salvadora persica Species Salvadoraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO5665 Ulva pertusa Species Ulvaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3578 Andrographis paniculata Species Acanthaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO22132 Hordeum vulgare Species Poaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO3630 Crotalaria crispata Species Fabaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO2853 Eschweilera coriacea Species Lecythidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO23741 Aspergillus violaceus Species Aspergillaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9927 Crinum asiaticum Species Amaryllidaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO9485 Haplopappus deserticola Species Asteraceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO11473 Viburnum lantana Species Adoxaceae Eukaryota n.a. n.a. n.a. Database[UNPD]
NPO997 Peltodon longipes Species Lamiaceae 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
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 10000.0 nM PMID[472750]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT572 Cell Line DMS-273 Homo sapiens GI50 n.a. 55462.57 nM PMID[472752]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT574 Cell Line XF498 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT577 Cell Line RXF 631 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT579 Cell Line DLD-1 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 100000.0 nM PMID[472752]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 24336.5 nM PMID[472750]
NPT233 Individual Protein Carbonic anhydrase II Homo sapiens Ki = 4800.0 nM PMID[472754]
NPT248 Individual Protein Estrogen receptor beta Homo sapiens EC50 = 1860.0 nM PMID[472755]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens EC50 = 38200.0 nM PMID[472755]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 43277.1 nM PMID[472750]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 16930.1 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 10963.5 nM PubChem BioAssay data set
NPT35 Others n.a. Log S = -2.35 n.a. PMID[472747]
NPT35 Others n.a. logS0 = -2.38 n.a. PMID[472748]
NPT35 Others n.a. pKa = 8.3 n.a. PMID[472748]
NPT27 Others Unspecified log Ks = 3.01 n.a. PMID[472749]
NPT901 Individual Protein UDP-glucuronosyltransferase 1-1 Homo sapiens Activity = 90.0 pm/min/mg PMID[472751]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 100.0 pm/min/mg PMID[472751]
NPT703 Individual Protein UDP-glucuronosyltransferase 1-9 Homo sapiens Activity = 900.0 pm/min/mg PMID[472751]
NPT331 Organism Ralstonia solanacearum Ralstonia solanacearum IZ = 29.0 mm PMID[472753]
NPT954 Individual Protein Carbonic anhydrase XIV Homo sapiens Ki = 7700.0 nM PMID[472754]
NPT949 Individual Protein Carbonic anhydrase XII Homo sapiens Ki = 8600.0 nM PMID[472754]
NPT948 Individual Protein Carbonic anhydrase IX Homo sapiens Ki = 8200.0 nM PMID[472754]
NPT955 Individual Protein Carbonic anhydrase VII Homo sapiens Ki = 8700.0 nM PMID[472754]
NPT947 Individual Protein Carbonic anhydrase I Homo sapiens Ki = 7900.0 nM PMID[472754]
NPT2 Others Unspecified Ratio EC50 = 20.0 n.a. PMID[472755]
NPT2 Others Unspecified AC50 n.a. 631.0 nM PMID[472756]
NPT2 Others Unspecified Ac50 n.a. 1.122 uM PMID[472756]
NPT2 Others Unspecified Ac50 n.a. 0.631 uM PMID[472756]
NPT2 Others Unspecified AC50 n.a. 1122.0 nM PMID[472756]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -3.26 % PMID[472758]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 13.61 % PMID[472759]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.2 % PMID[472760]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[472761]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[472761]
NPT2 Others Unspecified Potency n.a. 23710.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48978.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21689.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 34376.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17228.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27539.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26603.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 118.8 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 NPC27633 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 NPC94298
0.9818 High Similarity NPC131192
0.9402 High Similarity NPC184219
0.9397 High Similarity NPC69403
0.9397 High Similarity NPC291189
0.9386 High Similarity NPC61779
0.9322 High Similarity NPC49938
0.9244 High Similarity NPC110211
0.9244 High Similarity NPC204579
0.9237 High Similarity NPC221798
0.9231 High Similarity NPC67300
0.9091 High Similarity NPC2596
0.9083 High Similarity NPC475236
0.9035 High Similarity NPC220540
0.9016 High Similarity NPC194979
0.9016 High Similarity NPC226855
0.9 High Similarity NPC29883
0.8934 High Similarity NPC473744
0.8926 High Similarity NPC95309
0.8909 High Similarity NPC184658
0.8852 High Similarity NPC158654
0.8803 High Similarity NPC94637
0.88 High Similarity NPC302844
0.8783 High Similarity NPC81808
0.873 High Similarity NPC114116
0.8729 High Similarity NPC328459
0.8729 High Similarity NPC90522
0.872 High Similarity NPC473777
0.8696 High Similarity NPC11824
0.8661 High Similarity NPC226699
0.8655 High Similarity NPC72977
0.8644 High Similarity NPC273282
0.8644 High Similarity NPC474890
0.8644 High Similarity NPC161943
0.864 High Similarity NPC307732
0.864 High Similarity NPC42292
0.8636 High Similarity NPC304638
0.8632 High Similarity NPC128825
0.8629 High Similarity NPC2401
0.8609 High Similarity NPC17693
0.8583 High Similarity NPC156124
0.8583 High Similarity NPC1321
0.8583 High Similarity NPC304929
0.8571 High Similarity NPC6984
0.8571 High Similarity NPC104854
0.856 High Similarity NPC94810
0.8548 High Similarity NPC121104
0.8522 High Similarity NPC114682
0.8522 High Similarity NPC212718
0.8509 High Similarity NPC95172
0.85 High Similarity NPC233282
0.8492 Intermediate Similarity NPC285776
0.8492 Intermediate Similarity NPC109778
0.8482 Intermediate Similarity NPC219913
0.848 Intermediate Similarity NPC293453
0.8475 Intermediate Similarity NPC83718
0.8475 Intermediate Similarity NPC128249
0.8462 Intermediate Similarity NPC170718
0.8455 Intermediate Similarity NPC253746
0.845 Intermediate Similarity NPC18646
0.8438 Intermediate Similarity NPC283823
0.8438 Intermediate Similarity NPC153783
0.8438 Intermediate Similarity NPC159418
0.8438 Intermediate Similarity NPC66158
0.8425 Intermediate Similarity NPC470831
0.8425 Intermediate Similarity NPC214702
0.8425 Intermediate Similarity NPC264145
0.8421 Intermediate Similarity NPC31274
0.8421 Intermediate Similarity NPC206341
0.8413 Intermediate Similarity NPC8005
0.8413 Intermediate Similarity NPC78662
0.8403 Intermediate Similarity NPC240664
0.839 Intermediate Similarity NPC322358
0.8387 Intermediate Similarity NPC165556
0.8385 Intermediate Similarity NPC156892
0.8385 Intermediate Similarity NPC291454
0.8364 Intermediate Similarity NPC171843
0.8362 Intermediate Similarity NPC23332
0.8362 Intermediate Similarity NPC57879
0.8359 Intermediate Similarity NPC111888
0.8359 Intermediate Similarity NPC477407
0.8348 Intermediate Similarity NPC234639
0.8346 Intermediate Similarity NPC327457
0.8346 Intermediate Similarity NPC86774
0.8333 Intermediate Similarity NPC79332
0.8333 Intermediate Similarity NPC186098
0.8333 Intermediate Similarity NPC52358
0.8333 Intermediate Similarity NPC80694
0.8319 Intermediate Similarity NPC470860
0.8305 Intermediate Similarity NPC252004
0.8295 Intermediate Similarity NPC239855
0.8293 Intermediate Similarity NPC475192
0.8288 Intermediate Similarity NPC52472
0.8281 Intermediate Similarity NPC198249
0.8281 Intermediate Similarity NPC219892
0.8281 Intermediate Similarity NPC189823
0.8276 Intermediate Similarity NPC183648
0.8271 Intermediate Similarity NPC469911
0.8261 Intermediate Similarity NPC17525
0.8258 Intermediate Similarity NPC478200
0.8258 Intermediate Similarity NPC33144
0.8258 Intermediate Similarity NPC221104
0.825 Intermediate Similarity NPC122117
0.8246 Intermediate Similarity NPC317592
0.8244 Intermediate Similarity NPC235115
0.8244 Intermediate Similarity NPC475111
0.824 Intermediate Similarity NPC4164
0.8226 Intermediate Similarity NPC174991
0.822 Intermediate Similarity NPC242136
0.8217 Intermediate Similarity NPC323379
0.8217 Intermediate Similarity NPC327204
0.8209 Intermediate Similarity NPC470842
0.8209 Intermediate Similarity NPC472035
0.8209 Intermediate Similarity NPC478201
0.8203 Intermediate Similarity NPC12694
0.8203 Intermediate Similarity NPC247779
0.8198 Intermediate Similarity NPC245561
0.8182 Intermediate Similarity NPC135837
0.8182 Intermediate Similarity NPC70380
0.8182 Intermediate Similarity NPC249912
0.8182 Intermediate Similarity NPC276775
0.8182 Intermediate Similarity NPC92754
0.8182 Intermediate Similarity NPC301915
0.8182 Intermediate Similarity NPC241089
0.8182 Intermediate Similarity NPC261292
0.8175 Intermediate Similarity NPC154275
0.8174 Intermediate Similarity NPC260952
0.8168 Intermediate Similarity NPC27407
0.8168 Intermediate Similarity NPC142027
0.816 Intermediate Similarity NPC6888
0.816 Intermediate Similarity NPC145134
0.8158 Intermediate Similarity NPC238115
0.8158 Intermediate Similarity NPC127676
0.8154 Intermediate Similarity NPC477281
0.8154 Intermediate Similarity NPC477280
0.8154 Intermediate Similarity NPC19719
0.8145 Intermediate Similarity NPC46634
0.8136 Intermediate Similarity NPC231717
0.8134 Intermediate Similarity NPC158472
0.8134 Intermediate Similarity NPC326065
0.8125 Intermediate Similarity NPC60558
0.8125 Intermediate Similarity NPC214246
0.812 Intermediate Similarity NPC94248
0.812 Intermediate Similarity NPC476003
0.812 Intermediate Similarity NPC116842
0.812 Intermediate Similarity NPC191835
0.812 Intermediate Similarity NPC239943
0.812 Intermediate Similarity NPC212693
0.812 Intermediate Similarity NPC183700
0.8115 Intermediate Similarity NPC161617
0.8115 Intermediate Similarity NPC473767
0.8115 Intermediate Similarity NPC156654
0.811 Intermediate Similarity NPC305518
0.811 Intermediate Similarity NPC37512
0.811 Intermediate Similarity NPC128428
0.811 Intermediate Similarity NPC281020
0.8108 Intermediate Similarity NPC225060
0.8108 Intermediate Similarity NPC35448
0.8108 Intermediate Similarity NPC78701
0.8106 Intermediate Similarity NPC156307
0.8106 Intermediate Similarity NPC471345
0.8099 Intermediate Similarity NPC45104
0.8099 Intermediate Similarity NPC217423
0.8092 Intermediate Similarity NPC175943
0.8092 Intermediate Similarity NPC155098
0.8088 Intermediate Similarity NPC469615
0.8087 Intermediate Similarity NPC1065
0.8087 Intermediate Similarity NPC187913
0.8077 Intermediate Similarity NPC128348
0.8077 Intermediate Similarity NPC112192
0.8077 Intermediate Similarity NPC164236
0.8077 Intermediate Similarity NPC313618
0.8077 Intermediate Similarity NPC309717
0.8077 Intermediate Similarity NPC308037
0.8077 Intermediate Similarity NPC189106
0.8077 Intermediate Similarity NPC66384
0.8077 Intermediate Similarity NPC64359
0.8074 Intermediate Similarity NPC184053
0.8074 Intermediate Similarity NPC158634
0.8074 Intermediate Similarity NPC478217
0.8074 Intermediate Similarity NPC313123
0.807 Intermediate Similarity NPC2518
0.8067 Intermediate Similarity NPC109241
0.8062 Intermediate Similarity NPC185497
0.806 Intermediate Similarity NPC105456
0.806 Intermediate Similarity NPC139634
0.806 Intermediate Similarity NPC105525
0.806 Intermediate Similarity NPC12218
0.806 Intermediate Similarity NPC75763
0.806 Intermediate Similarity NPC268052
0.806 Intermediate Similarity NPC19622
0.806 Intermediate Similarity NPC32360
0.806 Intermediate Similarity NPC92655
0.806 Intermediate Similarity NPC112789
0.806 Intermediate Similarity NPC225036
0.8053 Intermediate Similarity NPC94343
0.8051 Intermediate Similarity NPC139946
0.8051 Intermediate Similarity NPC268388
0.8045 Intermediate Similarity NPC125417
0.8045 Intermediate Similarity NPC110899

  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 NPC27633 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 NPD9545 Approved
0.9 High Similarity NPD9265 Clinical (unspecified phase)
0.8632 High Similarity NPD9493 Approved
0.8583 High Similarity NPD230 Phase 1
0.8203 Intermediate Similarity NPD3764 Approved
0.8134 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD1240 Approved
0.8074 Intermediate Similarity NPD4628 Phase 3
0.8 Intermediate Similarity NPD9717 Approved
0.7969 Intermediate Similarity NPD9494 Approved
0.7955 Intermediate Similarity NPD1607 Approved
0.7949 Intermediate Similarity NPD74 Approved
0.7949 Intermediate Similarity NPD9266 Approved
0.7926 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD1241 Discontinued
0.7876 Intermediate Similarity NPD1238 Approved
0.7863 Intermediate Similarity NPD9263 Approved
0.7863 Intermediate Similarity NPD9267 Approved
0.7863 Intermediate Similarity NPD9264 Approved
0.7857 Intermediate Similarity NPD1608 Approved
0.7836 Intermediate Similarity NPD1510 Phase 2
0.7812 Intermediate Similarity NPD1203 Approved
0.7794 Intermediate Similarity NPD1549 Phase 2
0.7786 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD1551 Phase 2
0.7778 Intermediate Similarity NPD3134 Approved
0.7721 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7721 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7717 Intermediate Similarity NPD9269 Phase 2
0.7712 Intermediate Similarity NPD1358 Approved
0.768 Intermediate Similarity NPD9268 Approved
0.766 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7643 Intermediate Similarity NPD6799 Approved
0.7638 Intermediate Similarity NPD422 Phase 1
0.7636 Intermediate Similarity NPD9258 Approved
0.7636 Intermediate Similarity NPD9256 Approved
0.7619 Intermediate Similarity NPD1778 Approved
0.7619 Intermediate Similarity NPD17 Approved
0.76 Intermediate Similarity NPD1894 Discontinued
0.7578 Intermediate Similarity NPD1481 Phase 2
0.7578 Intermediate Similarity NPD3972 Approved
0.7554 Intermediate Similarity NPD3750 Approved
0.7554 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.754 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD9261 Approved
0.7518 Intermediate Similarity NPD2935 Discontinued
0.7517 Intermediate Similarity NPD7411 Suspended
0.75 Intermediate Similarity NPD6190 Approved
0.75 Intermediate Similarity NPD1535 Discovery
0.75 Intermediate Similarity NPD2182 Approved
0.7481 Intermediate Similarity NPD1019 Discontinued
0.7458 Intermediate Similarity NPD164 Approved
0.7419 Intermediate Similarity NPD9281 Approved
0.7405 Intermediate Similarity NPD1164 Approved
0.7394 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD2796 Approved
0.7388 Intermediate Similarity NPD411 Approved
0.7383 Intermediate Similarity NPD7075 Discontinued
0.7368 Intermediate Similarity NPD6832 Phase 2
0.736 Intermediate Similarity NPD256 Approved
0.736 Intermediate Similarity NPD255 Approved
0.7353 Intermediate Similarity NPD447 Suspended
0.7343 Intermediate Similarity NPD2534 Approved
0.7343 Intermediate Similarity NPD2532 Approved
0.7343 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7343 Intermediate Similarity NPD2533 Approved
0.7338 Intermediate Similarity NPD2344 Approved
0.7333 Intermediate Similarity NPD520 Approved
0.7329 Intermediate Similarity NPD6599 Discontinued
0.7328 Intermediate Similarity NPD3225 Approved
0.7328 Intermediate Similarity NPD1283 Approved
0.7319 Intermediate Similarity NPD2799 Discontinued
0.7297 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD7819 Suspended
0.7293 Intermediate Similarity NPD454 Approved
0.7292 Intermediate Similarity NPD2186 Approved
0.728 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD3142 Approved
0.7279 Intermediate Similarity NPD3140 Approved
0.7273 Intermediate Similarity NPD9259 Approved
0.7273 Intermediate Similarity NPD2797 Approved
0.7273 Intermediate Similarity NPD9257 Approved
0.7254 Intermediate Similarity NPD2354 Approved
0.7234 Intermediate Similarity NPD1243 Approved
0.7231 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.723 Intermediate Similarity NPD6801 Discontinued
0.7222 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD4380 Phase 2
0.7203 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD7440 Discontinued
0.72 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD7768 Phase 2
0.7197 Intermediate Similarity NPD1876 Approved
0.7194 Intermediate Similarity NPD4308 Phase 3
0.7194 Intermediate Similarity NPD7033 Discontinued
0.7194 Intermediate Similarity NPD3748 Approved
0.7183 Intermediate Similarity NPD7003 Approved
0.7182 Intermediate Similarity NPD111 Approved
0.7179 Intermediate Similarity NPD9495 Approved
0.7177 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD1237 Approved
0.7165 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD9568 Approved
0.7154 Intermediate Similarity NPD3847 Discontinued
0.7153 Intermediate Similarity NPD1511 Approved
0.7153 Intermediate Similarity NPD943 Approved
0.7143 Intermediate Similarity NPD3455 Phase 2
0.7143 Intermediate Similarity NPD7458 Discontinued
0.7133 Intermediate Similarity NPD2309 Approved
0.7133 Intermediate Similarity NPD3887 Approved
0.7132 Intermediate Similarity NPD2313 Discontinued
0.7132 Intermediate Similarity NPD6798 Discontinued
0.7132 Intermediate Similarity NPD3268 Approved
0.713 Intermediate Similarity NPD1202 Approved
0.7123 Intermediate Similarity NPD920 Approved
0.7114 Intermediate Similarity NPD1934 Approved
0.7107 Intermediate Similarity NPD9697 Approved
0.7103 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD1281 Approved
0.7099 Intermediate Similarity NPD1201 Approved
0.7097 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD2353 Approved
0.7092 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD2798 Approved
0.7086 Intermediate Similarity NPD3882 Suspended
0.708 Intermediate Similarity NPD6233 Phase 2
0.708 Intermediate Similarity NPD4062 Phase 3
0.7077 Intermediate Similarity NPD4626 Approved
0.7073 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7069 Intermediate Similarity NPD2934 Approved
0.7069 Intermediate Similarity NPD2933 Approved
0.7068 Intermediate Similarity NPD196 Phase 1
0.7067 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD8166 Discontinued
0.7055 Intermediate Similarity NPD1512 Approved
0.7055 Intermediate Similarity NPD6273 Approved
0.7054 Intermediate Similarity NPD1548 Phase 1
0.7049 Intermediate Similarity NPD968 Approved
0.7047 Intermediate Similarity NPD6386 Approved
0.7047 Intermediate Similarity NPD6385 Approved
0.7039 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD3749 Approved
0.7027 Intermediate Similarity NPD3226 Approved
0.7023 Intermediate Similarity NPD3496 Discontinued
0.702 Intermediate Similarity NPD3817 Phase 2
0.702 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD1470 Approved
0.7009 Intermediate Similarity NPD2859 Approved
0.7009 Intermediate Similarity NPD2860 Approved
0.7007 Intermediate Similarity NPD1670 Discontinued
0.7007 Intermediate Similarity NPD5403 Approved
0.7007 Intermediate Similarity NPD1296 Phase 2
0.7007 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD940 Approved
0.7 Intermediate Similarity NPD5691 Approved
0.7 Intermediate Similarity NPD846 Approved
0.6992 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6987 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6986 Remote Similarity NPD5401 Approved
0.6978 Remote Similarity NPD6355 Discontinued
0.6978 Remote Similarity NPD1933 Approved
0.6972 Remote Similarity NPD7266 Discontinued
0.6957 Remote Similarity NPD6663 Approved
0.6954 Remote Similarity NPD2801 Approved
0.695 Remote Similarity NPD1509 Clinical (unspecified phase)
0.695 Remote Similarity NPD651 Clinical (unspecified phase)
0.6944 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6935 Remote Similarity NPD2684 Approved
0.6934 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6933 Remote Similarity NPD958 Approved
0.6929 Remote Similarity NPD6651 Approved
0.6923 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6912 Remote Similarity NPD5736 Approved
0.6906 Remote Similarity NPD825 Approved
0.6906 Remote Similarity NPD826 Approved
0.6906 Remote Similarity NPD4307 Phase 2
0.6905 Remote Similarity NPD228 Approved
0.6901 Remote Similarity NPD5404 Approved
0.6901 Remote Similarity NPD5405 Approved
0.6901 Remote Similarity NPD5406 Approved
0.6901 Remote Similarity NPD5408 Approved
0.6901 Remote Similarity NPD4476 Approved
0.6901 Remote Similarity NPD4477 Approved
0.6889 Remote Similarity NPD3266 Approved
0.6889 Remote Similarity NPD3267 Approved
0.6885 Remote Similarity NPD5909 Discontinued
0.6875 Remote Similarity NPD2800 Approved
0.6875 Remote Similarity NPD5953 Discontinued
0.6871 Remote Similarity NPD7004 Clinical (unspecified phase)
0.687 Remote Similarity NPD5585 Approved
0.6867 Remote Similarity NPD3684 Discontinued
0.6861 Remote Similarity NPD2614 Approved
0.6859 Remote Similarity NPD6232 Discontinued
0.6857 Remote Similarity NPD555 Phase 2
0.6857 Remote Similarity NPD4340 Discontinued
0.6855 Remote Similarity NPD290 Approved

  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