NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	165.08
Volume:	173.695
LogP:	-1.507
LogD:	0.406
LogS:	-1.627
# Rotatable Bonds:	3
TPSA:	63.32
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	1
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.69
Synthetic Accessibility Score:	1.882
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:	-5.579
MDCK Permeability:	0.001067422330379486
Pgp-inhibitor:	0.0
Pgp-substrate:	0.159
Human Intestinal Absorption (HIA):	0.016
20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.524
Plasma Protein Binding (PPB):	31.094249725341797%
Volume Distribution (VD):	0.42
Pgp-substrate:	69.74173736572266%

ADMET: Metabolism

CYP1A2-inhibitor:	0.062
CYP1A2-substrate:	0.049
CYP2C19-inhibitor:	0.043
CYP2C19-substrate:	0.09
CYP2C9-inhibitor:	0.005
CYP2C9-substrate:	0.169
CYP2D6-inhibitor:	0.154
CYP2D6-substrate:	0.322
CYP3A4-inhibitor:	0.013
CYP3A4-substrate:	0.099

ADMET: Excretion

Clearance (CL):	13.104
Half-life (T1/2):	0.763

ADMET: Toxicity

hERG Blockers:	0.093
Human Hepatotoxicity (H-HT):	0.193
Drug-inuced Liver Injury (DILI):	0.017
AMES Toxicity:	0.015
Rat Oral Acute Toxicity:	0.693
Maximum Recommended Daily Dose:	0.014
Skin Sensitization:	0.257
Carcinogencity:	0.05
Eye Corrosion:	0.014
Eye Irritation:	0.127
Respiratory Toxicity:	0.331

Download Data

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

Natural Product: NPC122493

Natural Product ID:	NPC122493
*Common Name:**	D-Phenylalanine
IUPAC Name:	(2R)-2-azaniumyl-3-phenylpropanoate
Synonyms:
Standard InCHIKey:	COLNVLDHVKWLRT-MRVPVSSYSA-N
Standard InCHI:	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1
SMILES:	c1ccc(cc1)C[C@H](C(=O)O)N
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL379630
PubChem CID:	6919011 71567
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0000060] Alpha amino acids and derivatives [CHEMONTID:0004321] Phenylalanine and derivatives

*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
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	seed	n.a.	DOI[10.1007/s11418-005-0009-z]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1016/S0031-9422(01)00320-X]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.3923/pjbs.2013.1138.1144]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	leaf	n.a.	PMID[11738417]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	leaf	n.a.	PMID[17262437]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18326559]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	fruit	n.a.	PMID[21462031]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Essential oil	n.a.	n.a.	PMID[23163425]
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23189738]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23865201]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	bulb	n.a.	PMID[24508058]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25650289]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25700090]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	garlic skin	n.a.	n.a.	PMID[25726329]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27617953]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	Roots	n.a.	n.a.	PMID[28257196]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8350088]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Bulb	n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21845	Calvatia fenzlii	Species	Lycoperdaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21845	Calvatia fenzlii	Species	Lycoperdaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17030	Calvatia lilacina	Species	Lycoperdaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5986	Ziziphus jujuba	Species	Rhamnaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14964	Calvatia gigantea	Species	Lycoperdaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29007	Brassica juncea	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21845	Calvatia fenzlii	Species	Lycoperdaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO784	Sinapis alba	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7103	Allium sativum	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8881	Centipeda minima	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19048	Pinellia ternata	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26293	Ginkgo biloba	Species	Ginkgoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17030	Calvatia lilacina	Species	Lycoperdaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29007	Brassica juncea	Species	Brassicaceae	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
IC50	1
Others	83
Potency	2

Activity Type	# Activity
Individual Protein	67
Organism	4
Others	13
SINGLE PROTEIN	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486289]
NPT1061	Individual Protein	Carbonic anhydrase XIII	Mus musculus	KA	=	0.051	uM	PMID[486289]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486290]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kcat	=	5.2	10^6/s	PMID[486290]
NPT1143	Individual Protein	Carbonic anhydrase VA	Homo sapiens	KA	=	4.63	uM	PMID[486292]
NPT1144	Individual Protein	Carbonic anhydrase VB	Homo sapiens	KA	=	0.072	uM	PMID[486292]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ka	=	0.035	uM	PMID[486293]
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Ka	=	16.0	uM	PMID[486293]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kcat	=	5.2	10^6/s	PMID[486293]
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	Kcat	=	4.9	10^5/s	PMID[486293]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kcat	=	5.2	10^6/s	PMID[486294]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486294]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ka	=	0.035	uM	PMID[486295]
NPT1145	Individual Protein	Carbonic anhydrase	Saccharomyces cerevisiae S288c	Ka	=	86.0	uM	PMID[486295]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ka	=	0.035	uM	PMID[486297]
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	Ka	=	15.4	uM	PMID[486297]
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	Ka	=	49.3	uM	PMID[486297]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	86.0	uM	PMID[486298]
NPT1146	Individual Protein	Carbonic anhydrase III	Homo sapiens	KA	=	15.4	uM	PMID[486298]
NPT1062	Individual Protein	Carbonic anhydrase IV	Homo sapiens	KA	=	49.3	uM	PMID[486299]
NPT1147	Individual Protein	Carbonic anhydrase 15	Mus musculus	KA	=	9.5	uM	PMID[486299]
NPT3157	Individual Protein	Carbonic anhydrase 2	Cryptococcus neoformans var. grubii	KA	=	45.2	uM	PMID[486301]
NPT1148	Individual Protein	Carbonic anhydrase	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	KA	=	8.4	uM	PMID[486301]
NPT1063	Individual Protein	Carbonic anhydrase VI	Homo sapiens	KA	=	16.0	uM	PMID[486302]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486302]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ka	=	0.035	uM	PMID[486303]
NPT1150	Individual Protein	Carbonic anhydrase	Methanobacterium thermoautotrophicum	Ka	=	10.3	uM	PMID[486303]
NPT1145	Individual Protein	Carbonic anhydrase	Saccharomyces cerevisiae S288c	Ka	=	86.0	uM	PMID[486303]
NPT1151	Individual Protein	Carbonic anhydrase	Candida glabrata CBS 138	Ka	=	15.7	uM	PMID[486303]
NPT1104	Individual Protein	SLC16A10 protein	Homo sapiens	Km	=	2301900.0	nM	PMID[486306]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Kcat	=	5.2	10'6/s	PMID[486307]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486307]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486308]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[486304]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486311]
NPT4793	Individual Protein	Carbonic anhydrase	Methanosarcina thermophila	KA	=	42.0	uM	PMID[486311]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	KA	=	0.035	uM	PMID[486312]
NPT1157	Individual Protein	L-type amino acid transporter 1	Homo sapiens	IC50	=	46000.0	nM	PMID[486313]
NPT1157	Individual Protein	L-type amino acid transporter 1	Homo sapiens	Inhibition	=	74.0	%	PMID[486313]
NPT1157	Individual Protein	L-type amino acid transporter 1	Homo sapiens	Activity	=	96.0	%	PMID[486313]
NPT1157	Individual Protein	L-type amino acid transporter 1	Homo sapiens	Km	=	121000.0	nM	PMID[486313]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486289]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486290]
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	KA	=	9.74	uM	PMID[486290]
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	KA	=	7.21	uM	PMID[486290]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Kcat	=	2.3	10^5/s	PMID[486290]
NPT955	Individual Protein	Carbonic anhydrase VII	Homo sapiens	Kcat	=	15.8	10^5/s	PMID[486290]
NPT954	Individual Protein	Carbonic anhydrase XIV	Homo sapiens	Kcat	=	6.1	10^5/s	PMID[486290]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ka	=	86.0	uM	PMID[486293]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Kcat	=	2.3	10^5/s	PMID[486293]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Kcat	=	2.3	10^5/s	PMID[486294]
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Kcat	=	6.1	10^5/s	PMID[486294]
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Kcat	=	16.7	10^5/s	PMID[486294]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486294]
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	KA	=	9.3	uM	PMID[486294]
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	KA	=	0.37	uM	PMID[486294]
NPT2	Others	Unspecified		Ka	=	10.3	uM	PMID[486295]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	61.43	mU	PMID[486296]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ka	=	86.0	uM	PMID[486297]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	0.035	uM	PMID[486298]
NPT2	Others	Unspecified		KA	=	10.3	uM	PMID[486298]
NPT2	Others	Unspecified		KA	=	42.0	uM	PMID[486298]
NPT2	Others	Unspecified		KA	=	24.0	uM	PMID[486298]
NPT2	Others	Unspecified		KA	=	21.0	uM	PMID[486302]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486302]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	37685.8	nM	PMID[486304]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Kcat	=	2.3	10'5/s	PMID[486307]
NPT2	Others	Unspecified		Kcat	=	4.1	10'6/s	PMID[486307]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486307]
NPT2	Others	Unspecified		KA	=	5.13	uM	PMID[486307]
NPT2	Others	Unspecified		KA	=	0.009	uM	PMID[486308]
NPT2	Others	Unspecified		KA	=	5.13	uM	PMID[486308]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486308]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	84.71	%	PMID[486309]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	73.08	%	PMID[486309]
NPT2	Others	Unspecified		KA	=	10.7	uM	PMID[486310]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486311]
NPT2	Others	Unspecified		KA	=	0.13	uM	PMID[486311]
NPT2	Others	Unspecified		Kcat	=	1.49	10'6/s	PMID[486311]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	KA	=	86.0	uM	PMID[486312]
NPT2	Others	Unspecified		KA	=	3.95	uM	PMID[486312]
NPT21652	SINGLE PROTEIN	Carbonic anhydrase-like protein, putative	Trypanosoma cruzi (strain CL Brener)	KA	=	6.39	uM	PMID[486312]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	16.47	%	PMID[486314]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.59	%	PMID[486315]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.01	%	PMID[486316]

☑ 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 NPC122493 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	121
0.1-0.2	1196
0.2-0.3	5186
0.3-0.4	18160
0.4-0.5	14527
0.5-0.6	2736
0.6-0.7	631
0.7-0.8	118
0.8-0.85	11
0.85-0.9	5
0.9-0.95	2
0.95-1	4

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC293628
1.0	High Similarity	NPC10781
0.978	High Similarity	NPC324569
0.9278	High Similarity	NPC67043
0.9271	High Similarity	NPC164859
0.8958	High Similarity	NPC12730
0.8824	High Similarity	NPC319579
0.88	High Similarity	NPC327481
0.8738	High Similarity	NPC329011
0.8654	High Similarity	NPC474584
0.8469	Intermediate Similarity	NPC322598
0.8411	Intermediate Similarity	NPC197470
0.8333	Intermediate Similarity	NPC106551
0.8333	Intermediate Similarity	NPC281686
0.8333	Intermediate Similarity	NPC188867
0.8222	Intermediate Similarity	NPC127343
0.8113	Intermediate Similarity	NPC313981
0.8108	Intermediate Similarity	NPC239697
0.8018	Intermediate Similarity	NPC142638
0.8018	Intermediate Similarity	NPC317784
0.7981	Intermediate Similarity	NPC476198
0.7965	Intermediate Similarity	NPC326079
0.7959	Intermediate Similarity	NPC323164
0.7957	Intermediate Similarity	NPC285773
0.7957	Intermediate Similarity	NPC44830
0.7917	Intermediate Similarity	NPC325441
0.7879	Intermediate Similarity	NPC291070
0.7879	Intermediate Similarity	NPC246757
0.7857	Intermediate Similarity	NPC314992
0.7838	Intermediate Similarity	NPC2265
0.7826	Intermediate Similarity	NPC35996
0.7789	Intermediate Similarity	NPC95965
0.7755	Intermediate Similarity	NPC258627
0.7739	Intermediate Similarity	NPC27581
0.7629	Intermediate Similarity	NPC322387
0.7627	Intermediate Similarity	NPC477937
0.7611	Intermediate Similarity	NPC169328
0.7573	Intermediate Similarity	NPC164514
0.7573	Intermediate Similarity	NPC108606
0.7573	Intermediate Similarity	NPC290515
0.7573	Intermediate Similarity	NPC303611
0.7573	Intermediate Similarity	NPC226096
0.7563	Intermediate Similarity	NPC58827
0.7563	Intermediate Similarity	NPC307437
0.7563	Intermediate Similarity	NPC72473
0.7551	Intermediate Similarity	NPC329064
0.7544	Intermediate Similarity	NPC310467
0.75	Intermediate Similarity	NPC16031
0.75	Intermediate Similarity	NPC161593
0.75	Intermediate Similarity	NPC145888
0.75	Intermediate Similarity	NPC226438
0.7478	Intermediate Similarity	NPC319950
0.7453	Intermediate Similarity	NPC471317
0.7451	Intermediate Similarity	NPC215351
0.7451	Intermediate Similarity	NPC20142
0.7438	Intermediate Similarity	NPC325651
0.7414	Intermediate Similarity	NPC190663
0.7414	Intermediate Similarity	NPC80150
0.74	Intermediate Similarity	NPC70940
0.74	Intermediate Similarity	NPC274455
0.74	Intermediate Similarity	NPC86670
0.7396	Intermediate Similarity	NPC288903
0.7363	Intermediate Similarity	NPC122327
0.7363	Intermediate Similarity	NPC113000
0.7363	Intermediate Similarity	NPC112609
0.7327	Intermediate Similarity	NPC317645
0.7317	Intermediate Similarity	NPC48909
0.7288	Intermediate Similarity	NPC142577
0.7288	Intermediate Similarity	NPC160493
0.7282	Intermediate Similarity	NPC161972
0.7282	Intermediate Similarity	NPC303045
0.7265	Intermediate Similarity	NPC478015
0.7265	Intermediate Similarity	NPC478014
0.7265	Intermediate Similarity	NPC478016
0.7258	Intermediate Similarity	NPC88667
0.7257	Intermediate Similarity	NPC35850
0.7257	Intermediate Similarity	NPC276949
0.7245	Intermediate Similarity	NPC294134
0.7241	Intermediate Similarity	NPC237420
0.7228	Intermediate Similarity	NPC316108
0.7222	Intermediate Similarity	NPC229235
0.7222	Intermediate Similarity	NPC150254
0.7222	Intermediate Similarity	NPC147000
0.7222	Intermediate Similarity	NPC304761
0.7222	Intermediate Similarity	NPC226778
0.7212	Intermediate Similarity	NPC25565
0.7212	Intermediate Similarity	NPC3371
0.7203	Intermediate Similarity	NPC56634
0.7203	Intermediate Similarity	NPC71684
0.7193	Intermediate Similarity	NPC33742
0.7157	Intermediate Similarity	NPC110704
0.7157	Intermediate Similarity	NPC86987
0.7143	Intermediate Similarity	NPC475439
0.7143	Intermediate Similarity	NPC473501
0.7143	Intermediate Similarity	NPC314835
0.7143	Intermediate Similarity	NPC311242
0.7143	Intermediate Similarity	NPC155429
0.7128	Intermediate Similarity	NPC290638
0.7128	Intermediate Similarity	NPC325662
0.7128	Intermediate Similarity	NPC98269
0.7115	Intermediate Similarity	NPC172925
0.7107	Intermediate Similarity	NPC4974
0.7107	Intermediate Similarity	NPC47667
0.7091	Intermediate Similarity	NPC274089
0.7091	Intermediate Similarity	NPC191215
0.7083	Intermediate Similarity	NPC309279
0.7083	Intermediate Similarity	NPC192623
0.704	Intermediate Similarity	NPC326966
0.7037	Intermediate Similarity	NPC327226
0.7037	Intermediate Similarity	NPC318154
0.7031	Intermediate Similarity	NPC132636
0.703	Intermediate Similarity	NPC477704
0.703	Intermediate Similarity	NPC477693
0.7025	Intermediate Similarity	NPC222466
0.6992	Remote Similarity	NPC199738
0.6992	Remote Similarity	NPC321561
0.6992	Remote Similarity	NPC210950
0.6992	Remote Similarity	NPC476353
0.6981	Remote Similarity	NPC477767
0.6972	Remote Similarity	NPC202613
0.6967	Remote Similarity	NPC101719
0.6961	Remote Similarity	NPC470877
0.6961	Remote Similarity	NPC9822
0.6939	Remote Similarity	NPC323103
0.6935	Remote Similarity	NPC311753
0.6935	Remote Similarity	NPC296712
0.6931	Remote Similarity	NPC471638
0.6923	Remote Similarity	NPC282087
0.6923	Remote Similarity	NPC14672
0.6923	Remote Similarity	NPC259800
0.6923	Remote Similarity	NPC318028
0.6923	Remote Similarity	NPC328137
0.6923	Remote Similarity	NPC318984
0.6923	Remote Similarity	NPC285926
0.6923	Remote Similarity	NPC241086
0.6923	Remote Similarity	NPC315276
0.6923	Remote Similarity	NPC317741
0.6916	Remote Similarity	NPC229242
0.6916	Remote Similarity	NPC160548
0.6916	Remote Similarity	NPC271475
0.6916	Remote Similarity	NPC175852
0.6916	Remote Similarity	NPC210529
0.6915	Remote Similarity	NPC276699
0.6907	Remote Similarity	NPC121800
0.6903	Remote Similarity	NPC158854
0.6899	Remote Similarity	NPC287358
0.6893	Remote Similarity	NPC78041
0.6893	Remote Similarity	NPC62765
0.6893	Remote Similarity	NPC141139
0.6893	Remote Similarity	NPC209764
0.6893	Remote Similarity	NPC121872
0.6893	Remote Similarity	NPC471307
0.6893	Remote Similarity	NPC84288
0.6893	Remote Similarity	NPC74936
0.6893	Remote Similarity	NPC159178
0.688	Remote Similarity	NPC478147
0.687	Remote Similarity	NPC57976
0.6869	Remote Similarity	NPC270507
0.6864	Remote Similarity	NPC470545
0.686	Remote Similarity	NPC84281
0.686	Remote Similarity	NPC317474
0.686	Remote Similarity	NPC291027
0.686	Remote Similarity	NPC169485
0.686	Remote Similarity	NPC213126
0.6852	Remote Similarity	NPC125732
0.6852	Remote Similarity	NPC217621
0.6852	Remote Similarity	NPC245561
0.6842	Remote Similarity	NPC139658
0.6838	Remote Similarity	NPC188010
0.6833	Remote Similarity	NPC45777
0.6833	Remote Similarity	NPC477061
0.6829	Remote Similarity	NPC474847
0.6827	Remote Similarity	NPC141607
0.6827	Remote Similarity	NPC187725
0.6822	Remote Similarity	NPC472788
0.6822	Remote Similarity	NPC253423
0.6818	Remote Similarity	NPC68055
0.6818	Remote Similarity	NPC66518
0.6807	Remote Similarity	NPC470546
0.6807	Remote Similarity	NPC229353
0.6804	Remote Similarity	NPC170484
0.68	Remote Similarity	NPC111428
0.6794	Remote Similarity	NPC326860
0.6794	Remote Similarity	NPC197239
0.6792	Remote Similarity	NPC58674
0.6789	Remote Similarity	NPC52472
0.6789	Remote Similarity	NPC214200
0.6789	Remote Similarity	NPC136810
0.6789	Remote Similarity	NPC128248
0.6789	Remote Similarity	NPC133809
0.6789	Remote Similarity	NPC264728
0.6789	Remote Similarity	NPC228400
0.6789	Remote Similarity	NPC225079
0.6789	Remote Similarity	NPC94487
0.678	Remote Similarity	NPC470544
0.6774	Remote Similarity	NPC208302
0.6774	Remote Similarity	NPC74458
0.6772	Remote Similarity	NPC45191
0.6772	Remote Similarity	NPC246913
0.6768	Remote Similarity	NPC103387

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 NPC122493 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	107
0.1-0.2	563
0.2-0.3	884
0.3-0.4	3162
0.4-0.5	2687
0.5-0.6	1206
0.6-0.7	449
0.7-0.8	80
0.8-0.85	7
0.85-0.9	2
0.9-0.95	2
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD9566	Approved
0.9053	High Similarity	NPD253	Approved
0.8411	Intermediate Similarity	NPD1348	Approved
0.8333	Intermediate Similarity	NPD9568	Approved
0.8318	Intermediate Similarity	NPD747	Discontinued
0.8155	Intermediate Similarity	NPD1040	Phase 2
0.8132	Intermediate Similarity	NPD226	Approved
0.8113	Intermediate Similarity	NPD3643	Approved
0.8113	Intermediate Similarity	NPD3642	Approved
0.8113	Intermediate Similarity	NPD189	Phase 3
0.8113	Intermediate Similarity	NPD3644	Approved
0.8113	Intermediate Similarity	NPD188	Approved
0.8108	Intermediate Similarity	NPD4504	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD5162	Approved
0.7965	Intermediate Similarity	NPD3881	Discontinued
0.7957	Intermediate Similarity	NPD9491	Approved
0.7857	Intermediate Similarity	NPD2217	Approved
0.7857	Intermediate Similarity	NPD2218	Phase 2
0.7826	Intermediate Similarity	NPD3880	Clinical (unspecified phase)
0.7802	Intermediate Similarity	NPD225	Approved
0.7802	Intermediate Similarity	NPD227	Approved
0.7778	Intermediate Similarity	NPD1812	Approved
0.7778	Intermediate Similarity	NPD1814	Approved
0.7748	Intermediate Similarity	NPD255	Approved
0.7748	Intermediate Similarity	NPD256	Approved
0.7739	Intermediate Similarity	NPD4761	Approved
0.7739	Intermediate Similarity	NPD4762	Approved
0.7739	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7727	Intermediate Similarity	NPD1374	Approved
0.7727	Intermediate Similarity	NPD1371	Approved
0.7727	Intermediate Similarity	NPD1370	Approved
0.7727	Intermediate Similarity	NPD1373	Approved
0.7706	Intermediate Similarity	NPD9508	Approved
0.7692	Intermediate Similarity	NPD196	Phase 1
0.7672	Intermediate Similarity	NPD3073	Approved
0.7672	Intermediate Similarity	NPD3071	Approved
0.7672	Intermediate Similarity	NPD3072	Approved
0.7652	Intermediate Similarity	NPD2956	Clinical (unspecified phase)
0.7629	Intermediate Similarity	NPD4793	Discontinued
0.7607	Intermediate Similarity	NPD4677	Discontinued
0.7607	Intermediate Similarity	NPD182	Clinical (unspecified phase)
0.7573	Intermediate Similarity	NPD9609	Approved
0.7573	Intermediate Similarity	NPD9612	Approved
0.7573	Intermediate Similarity	NPD9611	Approved
0.7527	Intermediate Similarity	NPD9490	Approved
0.75	Intermediate Similarity	NPD9569	Approved
0.75	Intermediate Similarity	NPD7828	Discontinued
0.7475	Intermediate Similarity	NPD800	Approved
0.7475	Intermediate Similarity	NPD5346	Phase 2
0.7475	Intermediate Similarity	NPD5347	Phase 2
0.7431	Intermediate Similarity	NPD476	Approved
0.7417	Intermediate Similarity	NPD4151	Approved
0.74	Intermediate Similarity	NPD1090	Approved
0.74	Intermediate Similarity	NPD1086	Approved
0.74	Intermediate Similarity	NPD1089	Approved
0.7377	Intermediate Similarity	NPD1070	Approved
0.7377	Intermediate Similarity	NPD1069	Approved
0.7363	Intermediate Similarity	NPD9593	Approved
0.7363	Intermediate Similarity	NPD9589	Approved
0.7363	Intermediate Similarity	NPD9592	Approved
0.7363	Intermediate Similarity	NPD9588	Approved
0.7363	Intermediate Similarity	NPD9594	Approved
0.7363	Intermediate Similarity	NPD80	Approved
0.7363	Intermediate Similarity	NPD9591	Approved
0.7363	Intermediate Similarity	NPD9590	Approved
0.7355	Intermediate Similarity	NPD3040	Approved
0.7355	Intermediate Similarity	NPD4177	Approved
0.7355	Intermediate Similarity	NPD4175	Approved
0.7353	Intermediate Similarity	NPD1066	Discontinued
0.7333	Intermediate Similarity	NPD6302	Clinical (unspecified phase)
0.7327	Intermediate Similarity	NPD1239	Approved
0.7317	Intermediate Similarity	NPD5581	Approved
0.7315	Intermediate Similarity	NPD999	Phase 2
0.7295	Intermediate Similarity	NPD4676	Approved
0.7295	Intermediate Similarity	NPD5263	Approved
0.7258	Intermediate Similarity	NPD259	Phase 1
0.7255	Intermediate Similarity	NPD1088	Approved
0.725	Intermediate Similarity	NPD5367	Discontinued
0.7241	Intermediate Similarity	NPD6093	Discontinued
0.7236	Intermediate Similarity	NPD9718	Approved
0.7236	Intermediate Similarity	NPD9536	Phase 1
0.7236	Intermediate Similarity	NPD9537	Phase 1
0.7222	Intermediate Similarity	NPD315	Approved
0.7222	Intermediate Similarity	NPD309	Approved
0.7222	Intermediate Similarity	NPD314	Approved
0.7222	Intermediate Similarity	NPD310	Approved
0.7222	Intermediate Similarity	NPD311	Approved
0.7222	Intermediate Similarity	NPD10	Approved
0.719	Intermediate Similarity	NPD3606	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD3719	Approved
0.7184	Intermediate Similarity	NPD5122	Clinical (unspecified phase)
0.7184	Intermediate Similarity	NPD3718	Approved
0.7179	Intermediate Similarity	NPD5981	Approved
0.7168	Intermediate Similarity	NPD181	Approved
0.7168	Intermediate Similarity	NPD2607	Approved
0.7143	Intermediate Similarity	NPD555	Phase 2
0.7115	Intermediate Similarity	NPD688	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD1693	Approved
0.7105	Intermediate Similarity	NPD3598	Phase 3
0.71	Intermediate Similarity	NPD1087	Approved
0.7097	Intermediate Similarity	NPD3136	Phase 2
0.7091	Intermediate Similarity	NPD467	Phase 1
0.7087	Intermediate Similarity	NPD6690	Approved
0.7064	Intermediate Similarity	NPD9610	Approved
0.7064	Intermediate Similarity	NPD9608	Approved
0.7063	Intermediate Similarity	NPD4153	Approved
0.7063	Intermediate Similarity	NPD6623	Phase 3
0.7063	Intermediate Similarity	NPD5296	Approved
0.7053	Intermediate Similarity	NPD9564	Approved
0.7053	Intermediate Similarity	NPD296	Approved
0.7053	Intermediate Similarity	NPD9563	Approved
0.7053	Intermediate Similarity	NPD295	Approved
0.7053	Intermediate Similarity	NPD293	Approved
0.7053	Intermediate Similarity	NPD79	Approved
0.7048	Intermediate Similarity	NPD5206	Clinical (unspecified phase)
0.704	Intermediate Similarity	NPD5299	Approved
0.7031	Intermediate Similarity	NPD1536	Approved
0.7031	Intermediate Similarity	NPD6852	Discontinued
0.7031	Intermediate Similarity	NPD6295	Approved
0.7031	Intermediate Similarity	NPD6294	Approved
0.7009	Intermediate Similarity	NPD1067	Discontinued
0.7009	Intermediate Similarity	NPD9712	Approved
0.7	Intermediate Similarity	NPD1018	Approved
0.6992	Remote Similarity	NPD257	Approved
0.6992	Remote Similarity	NPD258	Approved
0.6981	Remote Similarity	NPD1099	Approved
0.6981	Remote Similarity	NPD1566	Phase 3
0.6981	Remote Similarity	NPD1100	Approved
0.6981	Remote Similarity	NPD1564	Approved
0.6981	Remote Similarity	NPD1565	Approved
0.6977	Remote Similarity	NPD6864	Phase 2
0.6977	Remote Similarity	NPD6865	Phase 2
0.6957	Remote Similarity	NPD2652	Approved
0.6957	Remote Similarity	NPD2650	Approved
0.6953	Remote Similarity	NPD3528	Clinical (unspecified phase)
0.6953	Remote Similarity	NPD6073	Approved
0.6953	Remote Similarity	NPD5725	Approved
0.6949	Remote Similarity	NPD4479	Discontinued
0.6944	Remote Similarity	NPD4760	Clinical (unspecified phase)
0.6942	Remote Similarity	NPD2584	Suspended
0.6942	Remote Similarity	NPD5108	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD5323	Approved
0.6923	Remote Similarity	NPD1537	Approved
0.6923	Remote Similarity	NPD9570	Approved
0.6923	Remote Similarity	NPD1538	Phase 1
0.6923	Remote Similarity	NPD1519	Approved
0.6916	Remote Similarity	NPD9711	Approved
0.6916	Remote Similarity	NPD9710	Approved
0.6916	Remote Similarity	NPD9495	Approved
0.6903	Remote Similarity	NPD1756	Approved
0.6903	Remote Similarity	NPD1752	Approved
0.6899	Remote Similarity	NPD4126	Approved
0.6899	Remote Similarity	NPD1520	Approved
0.6899	Remote Similarity	NPD1521	Approved
0.6893	Remote Similarity	NPD3673	Approved
0.6893	Remote Similarity	NPD9256	Approved
0.6893	Remote Similarity	NPD3672	Approved
0.6893	Remote Similarity	NPD9258	Approved
0.688	Remote Similarity	NPD6359	Clinical (unspecified phase)
0.688	Remote Similarity	NPD4125	Approved
0.688	Remote Similarity	NPD1974	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD1071	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD3908	Approved
0.6864	Remote Similarity	NPD1758	Phase 1
0.686	Remote Similarity	NPD4216	Approved
0.686	Remote Similarity	NPD3132	Approved
0.686	Remote Similarity	NPD4218	Approved
0.686	Remote Similarity	NPD2611	Approved
0.686	Remote Similarity	NPD2612	Approved
0.686	Remote Similarity	NPD2609	Approved
0.686	Remote Similarity	NPD3131	Approved
0.686	Remote Similarity	NPD4215	Approved
0.686	Remote Similarity	NPD4217	Approved
0.686	Remote Similarity	NPD2608	Approved
0.686	Remote Similarity	NPD2610	Approved
0.6855	Remote Similarity	NPD5339	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD3608	Clinical (unspecified phase)
0.6852	Remote Similarity	NPD2066	Phase 3
0.6852	Remote Similarity	NPD3097	Clinical (unspecified phase)
0.6838	Remote Similarity	NPD7508	Discontinued
0.6829	Remote Similarity	NPD2198	Approved
0.6829	Remote Similarity	NPD2199	Approved
0.6825	Remote Similarity	NPD4794	Discontinued
0.6825	Remote Similarity	NPD4738	Phase 2
0.6825	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6822	Remote Similarity	NPD528	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD168	Phase 1
0.6818	Remote Similarity	NPD167	Phase 2
0.681	Remote Similarity	NPD1681	Approved
0.681	Remote Similarity	NPD1680	Approved
0.681	Remote Similarity	NPD1682	Approved
0.6807	Remote Similarity	NPD1759	Phase 1
0.6803	Remote Similarity	NPD1360	Approved
0.6803	Remote Similarity	NPD1077	Clinical (unspecified phase)
0.68	Remote Similarity	NPD5759	Approved
0.6794	Remote Similarity	NPD1522	Approved
0.6794	Remote Similarity	NPD1523	Approved
0.678	Remote Similarity	NPD732	Approved
0.678	Remote Similarity	NPD733	Approved
0.6774	Remote Similarity	NPD292	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