NPASS Compound

Structure

CID155763 OpenBabel06191715522D 34 37 0 0 1 0 0 0 0 0999 V2000 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 17 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 26 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 21 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 30 2 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	478.07
Volume:	428.091
LogP:	0.447
LogD:	0.673
LogS:	-4.075
# Rotatable Bonds:	4
TPSA:	227.58
# H-Bond Aceptor:	13
# H-Bond Donor:	8
# Rings:	4
# Heavy Atoms:	13

MedChem Properties

QED Drug-Likeness Score:	0.223
Synthetic Accessibility Score:	4.073
Fsp3:	0.238
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.486
MDCK Permeability:	1.2210496606712695e-05
Pgp-inhibitor:	0.0
Pgp-substrate:	0.205
Human Intestinal Absorption (HIA):	0.667
20% Bioavailability (F20%):	0.687
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023
Plasma Protein Binding (PPB):	87.0230941772461%
Volume Distribution (VD):	0.723
Pgp-substrate:	14.119953155517578%

ADMET: Metabolism

CYP1A2-inhibitor:	0.049
CYP1A2-substrate:	0.022
CYP2C19-inhibitor:	0.022
CYP2C19-substrate:	0.037
CYP2C9-inhibitor:	0.018
CYP2C9-substrate:	0.257
CYP2D6-inhibitor:	0.019
CYP2D6-substrate:	0.13
CYP3A4-inhibitor:	0.035
CYP3A4-substrate:	0.002

ADMET: Excretion

Clearance (CL):	1.889
Half-life (T1/2):	0.927

ADMET: Toxicity

hERG Blockers:	0.008
Human Hepatotoxicity (H-HT):	0.17
Drug-inuced Liver Injury (DILI):	0.988
AMES Toxicity:	0.433
Rat Oral Acute Toxicity:	0.074
Maximum Recommended Daily Dose:	0.005
Skin Sensitization:	0.064
Carcinogencity:	0.042
Eye Corrosion:	0.003
Eye Irritation:	0.025
Respiratory Toxicity:	0.024

Download Data

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

Natural Product: NPC155763

Natural Product ID:	NPC155763
*Common Name:**	6-[2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-4-Oxochromen-3-Yl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
IUPAC Name:	6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms:
Standard InCHIKey:	DUBCCGAQYVUYEU-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
SMILES:	Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(C(=O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL1506682
PubChem CID:	12004528
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001111] Flavonoid glycosides [CHEMONTID:0001583] Flavonoid O-glycosides [CHEMONTID:0002934] Flavonoid O-glucuronides [CHEMONTID:0003532] Flavonoid-3-O-glucuronides

*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
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11816-015-0350-y]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1016/S0031-9422(00)94055-X]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	whole plant	n.a.	DOI[10.1016/S1572-557X(05)02007-6]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1078/0176-1617-00195]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	flower	n.a.	DOI[10.3390/70200245]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757735]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	seed	n.a.	PMID[11540412]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11914965]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14735439]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	callus	n.a.	PMID[15715262]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[17520525]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18220354]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19919095]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22966846]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	flower buds and leaves	Khon Kaen province, Thailand	2010	PMID[23270663]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[23642481]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24617303]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[26462418]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27116034]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28445039]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29667821]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30024167]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Rhizome	n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3057	Polygonum aviculare	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24778	Sesamum orientale	Species	Pedaliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11144	Centella asiatica	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21963	Hypericum japonicum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28295	Foeniculum vulgare	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24778	Sesamum orientale	Species	Pedaliaceae	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

Activity Type	# Activity
EC50	1
IC50	9
Potency	32

Activity Type	# Activity
Individual Protein	36
Others	5
PROTEIN-PROTEIN INTERACTION	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	12589.3	nM	PMID[516706]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	4466.8	nM	PMID[516706]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PMID[516706]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	15811.4	nM	PMID[516706]
NPT4744	Individual Protein	M17 leucyl aminopeptidase	Plasmodium falciparum 3D7	IC50	=	48150.0	nM	PMID[516706]
NPT60	Individual Protein	Lysosomal alpha-glucosidase	Homo sapiens	Potency	=	3981.1	nM	PMID[516706]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	8912.5	nM	PMID[516706]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[516706]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	37933.0	nM	PMID[516706]
NPT4	Individual Protein	Large T antigen	Simian virus 40	IC50	n.a.	9800.0	nM	PMID[516706]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[516706]
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[516706]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[516706]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[516706]
NPT2966	Individual Protein	T-complex protein 1 subunit beta	Macaaca fascicularis	Potency	n.a.	11220.2	nM	PMID[516706]
NPT534	Individual Protein	Phosphoglycerate kinase, glycosomal	Trypanosoma brucei brucei	Potency	n.a.	25118.9	nM	PMID[516706]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[516706]
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[516706]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	12995.3	nM	PMID[516706]
NPT1854	Individual Protein	Phosphoglycerate kinase	Trypanosoma brucei brucei (strain 927/4 GUTat10.1)	Potency	n.a.	10311.9	nM	PMID[516706]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	158489.3	nM	PMID[516706]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[516706]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7079.5	nM	PMID[516706]
NPT1040	Individual Protein	Human immunodeficiency virus type 1 Tat protein	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	IC50	n.a.	2124.0	nM	PMID[516706]
NPT2	Others	Unspecified		IC50	=	8720.0	nM	PMID[516706]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[516706]
NPT798	Individual Protein	Alkaline phosphatase placental-like	Homo sapiens	EC50	>	100000.0	nM	PMID[516706]
NPT799	Individual Protein	Intestinal alkaline phosphatase	Mus musculus	IC50	=	3290.0	nM	PMID[516706]
NPT801	Individual Protein	Intestinal alkaline phosphatase	Homo sapiens	IC50	=	3150.0	nM	PMID[516706]
NPT801	Individual Protein	Intestinal alkaline phosphatase	Homo sapiens	IC50	=	891.0	nM	PMID[516706]
NPT802	Individual Protein	Alkaline phosphatase, tissue-nonspecific isozyme	Homo sapiens	IC50	>	100000.0	nM	PMID[516706]
NPT21702	PROTEIN-PROTEIN INTERACTION	Importin subunit beta-1/Snurportin-1	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[516706]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[516706]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[516706]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	6309.6	nM	PMID[516706]
NPT2	Others	Unspecified		Potency	n.a.	3162.3	nM	PMID[516706]
NPT2	Others	Unspecified		Potency	n.a.	18356.4	nM	PMID[516706]
NPT2	Others	Unspecified		Potency	n.a.	501.2	nM	PMID[516706]
NPT821	Individual Protein	Werner syndrome ATP-dependent helicase	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[516706]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[516706]
NPT2	Others	Unspecified		IC50	n.a.	2700.0	nM	PMID[516706]

☑ 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 NPC155763 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	437
0.1-0.2	1875
0.2-0.3	4344
0.3-0.4	9531
0.4-0.5	8326
0.5-0.6	4312
0.6-0.7	5267
0.7-0.8	5288
0.8-0.85	1715
0.85-0.9	990
0.9-0.95	417
0.95-1	195

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC20505
1.0	High Similarity	NPC235260
0.9938	High Similarity	NPC190003
0.9938	High Similarity	NPC175107
0.9937	High Similarity	NPC138927
0.9876	High Similarity	NPC4390
0.9875	High Similarity	NPC116864
0.9875	High Similarity	NPC244776
0.9815	High Similarity	NPC101191
0.9815	High Similarity	NPC49344
0.9815	High Similarity	NPC253685
0.9815	High Similarity	NPC135277
0.9815	High Similarity	NPC43211
0.9815	High Similarity	NPC210094
0.9815	High Similarity	NPC237435
0.9815	High Similarity	NPC115760
0.9814	High Similarity	NPC153755
0.9811	High Similarity	NPC88789
0.9811	High Similarity	NPC179950
0.9811	High Similarity	NPC145038
0.9811	High Similarity	NPC56077
0.9811	High Similarity	NPC253662
0.9811	High Similarity	NPC276222
0.9811	High Similarity	NPC274618
0.9811	High Similarity	NPC118284
0.9811	High Similarity	NPC308404
0.9811	High Similarity	NPC281131
0.9755	High Similarity	NPC144097
0.9755	High Similarity	NPC472385
0.9755	High Similarity	NPC61904
0.9755	High Similarity	NPC198324
0.975	High Similarity	NPC84362
0.975	High Similarity	NPC173637
0.975	High Similarity	NPC52550
0.975	High Similarity	NPC317489
0.975	High Similarity	NPC127546
0.975	High Similarity	NPC223424
0.9748	High Similarity	NPC277205
0.9748	High Similarity	NPC19388
0.9748	High Similarity	NPC55786
0.9748	High Similarity	NPC240431
0.9695	High Similarity	NPC253521
0.9695	High Similarity	NPC113836
0.9695	High Similarity	NPC37668
0.9695	High Similarity	NPC35167
0.9693	High Similarity	NPC264735
0.9693	High Similarity	NPC477848
0.9693	High Similarity	NPC34267
0.9693	High Similarity	NPC214621
0.9693	High Similarity	NPC223426
0.9693	High Similarity	NPC81042
0.9689	High Similarity	NPC223747
0.9689	High Similarity	NPC225434
0.9689	High Similarity	NPC219904
0.9689	High Similarity	NPC120099
0.9689	High Similarity	NPC203050
0.9688	High Similarity	NPC21100
0.9688	High Similarity	NPC197285
0.9688	High Similarity	NPC113968
0.9688	High Similarity	NPC135599
0.9688	High Similarity	NPC277174
0.9688	High Similarity	NPC73855
0.9688	High Similarity	NPC328940
0.9634	High Similarity	NPC471669
0.9634	High Similarity	NPC268533
0.9634	High Similarity	NPC296018
0.9634	High Similarity	NPC211532
0.9634	High Similarity	NPC233994
0.9634	High Similarity	NPC154741
0.9634	High Similarity	NPC89127
0.9632	High Similarity	NPC45522
0.9632	High Similarity	NPC42773
0.9632	High Similarity	NPC21666
0.9632	High Similarity	NPC169977
0.9632	High Similarity	NPC24043
0.9632	High Similarity	NPC101026
0.963	High Similarity	NPC156869
0.963	High Similarity	NPC84265
0.963	High Similarity	NPC245014
0.963	High Similarity	NPC136042
0.963	High Similarity	NPC255157
0.963	High Similarity	NPC67326
0.963	High Similarity	NPC206123
0.963	High Similarity	NPC259896
0.963	High Similarity	NPC95866
0.963	High Similarity	NPC29958
0.963	High Similarity	NPC254855
0.963	High Similarity	NPC282987
0.9627	High Similarity	NPC92565
0.9627	High Similarity	NPC265530
0.9627	High Similarity	NPC160156
0.9627	High Similarity	NPC226304
0.9627	High Similarity	NPC325555
0.9623	High Similarity	NPC77660
0.9623	High Similarity	NPC189142
0.9578	High Similarity	NPC222674
0.9576	High Similarity	NPC173837
0.9576	High Similarity	NPC217387
0.9576	High Similarity	NPC196127
0.9576	High Similarity	NPC217520
0.9576	High Similarity	NPC258044
0.9576	High Similarity	NPC139571
0.9576	High Similarity	NPC267680
0.9576	High Similarity	NPC293626
0.9576	High Similarity	NPC476773
0.9571	High Similarity	NPC172807
0.9571	High Similarity	NPC26230
0.9571	High Similarity	NPC176740
0.9571	High Similarity	NPC155877
0.9571	High Similarity	NPC211594
0.9571	High Similarity	NPC471748
0.9571	High Similarity	NPC60735
0.9571	High Similarity	NPC471725
0.9571	High Similarity	NPC134532
0.9571	High Similarity	NPC245452
0.9571	High Similarity	NPC117260
0.9571	High Similarity	NPC203259
0.9571	High Similarity	NPC254540
0.9571	High Similarity	NPC476405
0.9571	High Similarity	NPC33054
0.9568	High Similarity	NPC52382
0.9568	High Similarity	NPC270578
0.9565	High Similarity	NPC67037
0.9565	High Similarity	NPC255615
0.9563	High Similarity	NPC168822
0.9563	High Similarity	NPC19709
0.9563	High Similarity	NPC191306
0.9563	High Similarity	NPC270335
0.956	High Similarity	NPC282169
0.9521	High Similarity	NPC107987
0.9521	High Similarity	NPC36138
0.9521	High Similarity	NPC97119
0.9521	High Similarity	NPC470447
0.9521	High Similarity	NPC135831
0.9521	High Similarity	NPC297503
0.9521	High Similarity	NPC470446
0.9521	High Similarity	NPC470445
0.9521	High Similarity	NPC470449
0.9515	High Similarity	NPC472382
0.9515	High Similarity	NPC473862
0.9515	High Similarity	NPC65563
0.9515	High Similarity	NPC470949
0.9515	High Similarity	NPC472380
0.9515	High Similarity	NPC8573
0.9515	High Similarity	NPC472384
0.9509	High Similarity	NPC149011
0.9509	High Similarity	NPC67105
0.9509	High Similarity	NPC204937
0.9509	High Similarity	NPC285197
0.9509	High Similarity	NPC72249
0.9506	High Similarity	NPC58716
0.9506	High Similarity	NPC275454
0.9506	High Similarity	NPC149244
0.9506	High Similarity	NPC48640
0.9506	High Similarity	NPC116745
0.9506	High Similarity	NPC146792
0.9506	High Similarity	NPC45618
0.9503	High Similarity	NPC22832
0.9503	High Similarity	NPC311830
0.9503	High Similarity	NPC34531
0.95	High Similarity	NPC473043
0.95	High Similarity	NPC27942
0.9464	High Similarity	NPC470416
0.9464	High Similarity	NPC470451
0.9464	High Similarity	NPC470455
0.9458	High Similarity	NPC168584
0.9458	High Similarity	NPC477895
0.9455	High Similarity	NPC294815
0.9455	High Similarity	NPC473327
0.9455	High Similarity	NPC220173
0.9455	High Similarity	NPC16194
0.9455	High Similarity	NPC294629
0.9455	High Similarity	NPC19108
0.9455	High Similarity	NPC476472
0.9448	High Similarity	NPC226294
0.9448	High Similarity	NPC58053
0.9448	High Similarity	NPC476771
0.9448	High Similarity	NPC186807
0.9448	High Similarity	NPC475942
0.9448	High Similarity	NPC105025
0.9448	High Similarity	NPC469931
0.9448	High Similarity	NPC201292
0.9448	High Similarity	NPC227508
0.9448	High Similarity	NPC45638
0.9448	High Similarity	NPC93337
0.9444	High Similarity	NPC210073
0.9444	High Similarity	NPC8856
0.9444	High Similarity	NPC254306
0.9444	High Similarity	NPC115674
0.9441	High Similarity	NPC88023
0.9441	High Similarity	NPC88043
0.9441	High Similarity	NPC29830
0.9441	High Similarity	NPC243930
0.9441	High Similarity	NPC222936
0.9441	High Similarity	NPC284960
0.9441	High Similarity	NPC309025
0.9437	High Similarity	NPC224530
0.9437	High Similarity	NPC159579
0.9437	High Similarity	NPC216496
0.9437	High Similarity	NPC85707

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 NPC155763 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	399
0.1-0.2	953
0.2-0.3	2041
0.3-0.4	2630
0.4-0.5	1780
0.5-0.6	881
0.6-0.7	297
0.7-0.8	125
0.8-0.85	16
0.85-0.9	19
0.9-0.95	8
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9815	High Similarity	NPD4338	Clinical (unspecified phase)
0.9571	High Similarity	NPD6797	Phase 2
0.9512	High Similarity	NPD7251	Discontinued
0.9337	High Similarity	NPD7808	Phase 3
0.9329	High Similarity	NPD7054	Approved
0.9273	High Similarity	NPD7472	Approved
0.9268	High Similarity	NPD3818	Discontinued
0.9157	High Similarity	NPD7074	Phase 3
0.913	High Similarity	NPD4381	Clinical (unspecified phase)
0.9006	High Similarity	NPD3817	Phase 2
0.8982	High Similarity	NPD7804	Clinical (unspecified phase)
0.8916	High Similarity	NPD6167	Clinical (unspecified phase)
0.8916	High Similarity	NPD6166	Phase 2
0.8916	High Similarity	NPD6168	Clinical (unspecified phase)
0.8834	High Similarity	NPD4868	Clinical (unspecified phase)
0.8773	High Similarity	NPD5402	Approved
0.8765	High Similarity	NPD1934	Approved
0.8742	High Similarity	NPD1512	Approved
0.872	High Similarity	NPD3882	Suspended
0.8712	High Similarity	NPD2801	Approved
0.8712	High Similarity	NPD2393	Clinical (unspecified phase)
0.8667	High Similarity	NPD7075	Discontinued
0.8655	High Similarity	NPD7993	Clinical (unspecified phase)
0.8616	High Similarity	NPD1511	Approved
0.8571	High Similarity	NPD5403	Approved
0.8537	High Similarity	NPD6801	Discontinued
0.8528	High Similarity	NPD4380	Phase 2
0.8485	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.8447	Intermediate Similarity	NPD5401	Approved
0.8391	Intermediate Similarity	NPD6559	Discontinued
0.8385	Intermediate Similarity	NPD6799	Approved
0.8293	Intermediate Similarity	NPD1653	Approved
0.8278	Intermediate Similarity	NPD7879	Clinical (unspecified phase)
0.8221	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.8161	Intermediate Similarity	NPD3751	Discontinued
0.8155	Intermediate Similarity	NPD1465	Phase 2
0.814	Intermediate Similarity	NPD3787	Discontinued
0.8125	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.8084	Intermediate Similarity	NPD6599	Discontinued
0.8079	Intermediate Similarity	NPD7685	Pre-registration
0.8075	Intermediate Similarity	NPD1549	Phase 2
0.8047	Intermediate Similarity	NPD7819	Suspended
0.8037	Intermediate Similarity	NPD6190	Approved
0.8036	Intermediate Similarity	NPD7411	Suspended
0.8035	Intermediate Similarity	NPD6232	Discontinued
0.8023	Intermediate Similarity	NPD5494	Approved
0.8011	Intermediate Similarity	NPD5844	Phase 1
0.8	Intermediate Similarity	NPD7473	Discontinued
0.7989	Intermediate Similarity	NPD8313	Approved
0.7989	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7989	Intermediate Similarity	NPD8312	Approved
0.7955	Intermediate Similarity	NPD7228	Approved
0.7904	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.7901	Intermediate Similarity	NPD8055	Clinical (unspecified phase)
0.7895	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7888	Intermediate Similarity	NPD1510	Phase 2
0.7874	Intermediate Similarity	NPD7199	Phase 2
0.7866	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7861	Intermediate Similarity	NPD6234	Discontinued
0.7861	Intermediate Similarity	NPD919	Approved
0.7842	Intermediate Similarity	NPD7435	Discontinued
0.784	Intermediate Similarity	NPD2796	Approved
0.7791	Intermediate Similarity	NPD7266	Discontinued
0.7784	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7778	Intermediate Similarity	NPD37	Approved
0.7772	Intermediate Similarity	NPD8397	Clinical (unspecified phase)
0.7771	Intermediate Similarity	NPD6959	Discontinued
0.7758	Intermediate Similarity	NPD3750	Approved
0.775	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD1613	Approved
0.7746	Intermediate Similarity	NPD4966	Approved
0.7746	Intermediate Similarity	NPD4967	Phase 2
0.7746	Intermediate Similarity	NPD4965	Approved
0.7744	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.774	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7702	Intermediate Similarity	NPD230	Phase 1
0.7701	Intermediate Similarity	NPD3749	Approved
0.7684	Intermediate Similarity	NPD6782	Approved
0.7684	Intermediate Similarity	NPD6776	Approved
0.7684	Intermediate Similarity	NPD6779	Approved
0.7684	Intermediate Similarity	NPD6777	Approved
0.7684	Intermediate Similarity	NPD6781	Approved
0.7684	Intermediate Similarity	NPD6778	Approved
0.7684	Intermediate Similarity	NPD6780	Approved
0.767	Intermediate Similarity	NPD1247	Approved
0.7641	Intermediate Similarity	NPD8151	Discontinued
0.764	Intermediate Similarity	NPD943	Approved
0.763	Intermediate Similarity	NPD8455	Phase 2
0.7622	Intermediate Similarity	NPD1551	Phase 2
0.7619	Intermediate Similarity	NPD8090	Clinical (unspecified phase)
0.7619	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7602	Intermediate Similarity	NPD7874	Approved
0.7602	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7593	Intermediate Similarity	NPD1933	Approved
0.7584	Intermediate Similarity	NPD3926	Phase 2
0.7545	Intermediate Similarity	NPD4628	Phase 3
0.7543	Intermediate Similarity	NPD7768	Phase 2
0.7538	Intermediate Similarity	NPD7584	Approved
0.7531	Intermediate Similarity	NPD1240	Approved
0.7516	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7486	Intermediate Similarity	NPD7240	Approved
0.7485	Intermediate Similarity	NPD447	Suspended
0.7475	Intermediate Similarity	NPD7782	Clinical (unspecified phase)
0.7475	Intermediate Similarity	NPD7783	Phase 2
0.7474	Intermediate Similarity	NPD7697	Approved
0.7474	Intermediate Similarity	NPD7698	Approved
0.7474	Intermediate Similarity	NPD7696	Phase 3
0.7471	Intermediate Similarity	NPD2532	Approved
0.7471	Intermediate Similarity	NPD2533	Approved
0.7471	Intermediate Similarity	NPD2534	Approved
0.7455	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.7455	Intermediate Similarity	NPD3748	Approved
0.7439	Intermediate Similarity	NPD1607	Approved
0.7438	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD8319	Approved
0.7436	Intermediate Similarity	NPD8320	Phase 1
0.7436	Intermediate Similarity	NPD7871	Phase 2
0.7436	Intermediate Similarity	NPD7870	Phase 2
0.7421	Intermediate Similarity	NPD6535	Approved
0.7421	Intermediate Similarity	NPD6534	Approved
0.7411	Intermediate Similarity	NPD7701	Phase 2
0.741	Intermediate Similarity	NPD2935	Discontinued
0.7384	Intermediate Similarity	NPD920	Approved
0.7381	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.738	Intermediate Similarity	NPD8150	Discontinued
0.738	Intermediate Similarity	NPD8434	Phase 2
0.7368	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7348	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7346	Intermediate Similarity	NPD3027	Phase 3
0.7337	Intermediate Similarity	NPD5953	Discontinued
0.7323	Intermediate Similarity	NPD7585	Approved
0.7306	Intermediate Similarity	NPD7700	Phase 2
0.7306	Intermediate Similarity	NPD7699	Phase 2
0.7301	Intermediate Similarity	NPD6798	Discontinued
0.7301	Intermediate Similarity	NPD2313	Discontinued
0.73	Intermediate Similarity	NPD7801	Approved
0.7299	Intermediate Similarity	NPD3226	Approved
0.7273	Intermediate Similarity	NPD7583	Approved
0.7256	Intermediate Similarity	NPD6233	Phase 2
0.7251	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7246	Intermediate Similarity	NPD7033	Discontinued
0.7245	Intermediate Similarity	NPD6823	Phase 2
0.7233	Intermediate Similarity	NPD8155	Clinical (unspecified phase)
0.7228	Intermediate Similarity	NPD7286	Phase 2
0.7205	Intermediate Similarity	NPD1203	Approved
0.72	Intermediate Similarity	NPD7458	Discontinued
0.7179	Intermediate Similarity	NPD7237	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD6832	Phase 2
0.7176	Intermediate Similarity	NPD2800	Approved
0.7176	Intermediate Similarity	NPD1243	Approved
0.7176	Intermediate Similarity	NPD1652	Phase 2
0.717	Intermediate Similarity	NPD1091	Approved
0.7169	Intermediate Similarity	NPD6355	Discontinued
0.7163	Intermediate Similarity	NPD5619	Clinical (unspecified phase)
0.716	Intermediate Similarity	NPD2346	Discontinued
0.7143	Intermediate Similarity	NPD2799	Discontinued
0.7143	Intermediate Similarity	NPD7501	Clinical (unspecified phase)
0.7125	Intermediate Similarity	NPD9269	Phase 2
0.7121	Intermediate Similarity	NPD7680	Approved
0.7102	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD5353	Approved
0.7079	Intermediate Similarity	NPD6844	Discontinued
0.7074	Intermediate Similarity	NPD4419	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD5124	Phase 1
0.7066	Intermediate Similarity	NPD5123	Clinical (unspecified phase)
0.7062	Intermediate Similarity	NPD4363	Phase 3
0.7062	Intermediate Similarity	NPD4360	Phase 2
0.7049	Intermediate Similarity	NPD5710	Approved
0.7049	Intermediate Similarity	NPD5711	Approved
0.7037	Intermediate Similarity	NPD3225	Approved
0.7035	Intermediate Similarity	NPD6398	Clinical (unspecified phase)
0.7022	Intermediate Similarity	NPD7615	Clinical (unspecified phase)
0.7012	Intermediate Similarity	NPD9494	Approved
0.7011	Intermediate Similarity	NPD5242	Approved
0.701	Intermediate Similarity	NPD6214	Clinical (unspecified phase)
0.701	Intermediate Similarity	NPD6213	Phase 3
0.701	Intermediate Similarity	NPD6212	Phase 3
0.7006	Intermediate Similarity	NPD4060	Phase 1
0.7	Intermediate Similarity	NPD6099	Approved
0.7	Intermediate Similarity	NPD6100	Approved
0.6988	Remote Similarity	NPD3268	Approved
0.6985	Remote Similarity	NPD5006	Approved
0.6985	Remote Similarity	NPD5005	Approved
0.6977	Remote Similarity	NPD6674	Discontinued
0.697	Remote Similarity	NPD4908	Phase 1
0.6964	Remote Similarity	NPD4340	Discontinued
0.6959	Remote Similarity	NPD2344	Approved
0.6957	Remote Similarity	NPD1547	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD422	Phase 1
0.6951	Remote Similarity	NPD2798	Approved
0.6946	Remote Similarity	NPD4062	Phase 3
0.6942	Remote Similarity	NPD7930	Approved
0.6927	Remote Similarity	NPD6386	Approved
0.6927	Remote Similarity	NPD6385	Approved
0.6923	Remote Similarity	NPD6651	Approved
0.6918	Remote Similarity	NPD1548	Phase 1

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