NPASS Compound

Structure

CID84281 OpenBabel06191715422D 21 23 0 0 1 0 0 0 0 0999 V2000 0.4583 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 1.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 3.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -1.0296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3497 1.0298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9415 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6518 1.3748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8580 0.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 3.6661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 1.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 13 7 1 1 0 0 0 13 18 1 0 0 0 0 14 8 1 1 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 16 11 1 6 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	289.17
Volume:	303.74
LogP:	1.542
LogD:	0.78
LogS:	-2.038
# Rotatable Bonds:	5
TPSA:	49.77
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.861
Synthetic Accessibility Score:	4.071
Fsp3:	0.588
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.871
MDCK Permeability:	8.128838089760393e-05
Pgp-inhibitor:	0.01
Pgp-substrate:	0.457
Human Intestinal Absorption (HIA):	0.014
20% Bioavailability (F20%):	0.018
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.197
Plasma Protein Binding (PPB):	38.88311767578125%
Volume Distribution (VD):	2.455
Pgp-substrate:	68.63969421386719%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023
CYP1A2-substrate:	0.082
CYP2C19-inhibitor:	0.024
CYP2C19-substrate:	0.892
CYP2C9-inhibitor:	0.008
CYP2C9-substrate:	0.286
CYP2D6-inhibitor:	0.685
CYP2D6-substrate:	0.832
CYP3A4-inhibitor:	0.141
CYP3A4-substrate:	0.759

ADMET: Excretion

Clearance (CL):	6.552
Half-life (T1/2):	0.136

ADMET: Toxicity

hERG Blockers:	0.242
Human Hepatotoxicity (H-HT):	0.959
Drug-inuced Liver Injury (DILI):	0.315
AMES Toxicity:	0.062
Rat Oral Acute Toxicity:	0.031
Maximum Recommended Daily Dose:	0.979
Skin Sensitization:	0.836
Carcinogencity:	0.182
Eye Corrosion:	0.004
Eye Irritation:	0.017
Respiratory Toxicity:	0.892

Download Data

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

Natural Product: NPC84281

Natural Product ID:	NPC84281
*Common Name:**	Endo-Atropine
IUPAC Name:	[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Synonyms:
Standard InCHIKey:	RKUNBYITZUJHSG-VFSICIBPSA-N
Standard InCHI:	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m1/s1
SMILES:	C[NH+]1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL2449003
PubChem CID:	154417
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0000492] Tropane alkaloids

*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
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seeds	n.a.		DOI[10.1002/ejlt.201100207]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seeds	n.a.		DOI[10.5219/332]
NPO18781	Hyoscyamus niger	Species	Solanaceae	Eukaryota	seeds	n.a.	n.a.	PMID[11858758]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	fruits	n.a.	n.a.	PMID[12467621]
NPO6495	Datura stramonium	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15374592]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	root	n.a.	PMID[16212233]
NPO24850	Datura metel	Species	Solanaceae	Eukaryota	flowers	Yuxi Town, Fuqing City, Fujian Province, China	2005-SEP	PMID[17583953]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	flower	n.a.	PMID[21280589]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21280589]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	root bark	n.a.	n.a.	PMID[23282106]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24417583]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[26923696]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	Root Bark	n.a.	n.a.	PMID[26982999]
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31397570]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	fruits	n.a.	n.a.	PMID[9090870]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO18781	Hyoscyamus niger	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6495	Datura stramonium	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19181	Przewalskia tangutica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10384	Scopolia carniolica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26163	Anisodus tanguticus	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24850	Datura metel	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25993	Atropa belladonna	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19181	Przewalskia tangutica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26163	Anisodus tanguticus	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6495	Datura stramonium	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25993	Atropa belladonna	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10384	Scopolia carniolica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21393	Datura inoxia	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7112	Herba belladonnae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO24850	Datura metel	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18781	Hyoscyamus niger	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25993	Atropa belladonna	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18781	Hyoscyamus niger	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6495	Datura stramonium	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24850	Datura metel	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25993	Atropa belladonna	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10384	Scopolia carniolica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16326	Scopolia parviflora	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18781	Hyoscyamus niger	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24850	Datura metel	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6495	Datura stramonium	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16326	Scopolia parviflora	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18781	Hyoscyamus niger	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3890	Scopolia japonica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26163	Anisodus tanguticus	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24850	Datura metel	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25114	Linum usitatissimum	Species	Linaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25993	Atropa belladonna	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17823	Lycium chinense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23429	Lycium barbarum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6495	Datura stramonium	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10384	Scopolia carniolica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19181	Przewalskia tangutica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21393	Datura inoxia	Species	Solanaceae	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
ED50	1
Ki	18
LD50	1
Others	10
Potency	20

Activity Type	# Activity
Cell Line	1
Individual Protein	30
NON-MOLECULAR	2
Organism	8
Others	5
Protein-Protein Interaction	1
TISSUE	3

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1301	Individual Protein	Muscarinic acetylcholine receptor M2	Rattus norvegicus	Ki	=	2.69	nM	PMID[565760]
NPT1303	Individual Protein	Muscarinic acetylcholine receptor M3	Rattus norvegicus	Ki	=	0.96	nM	PMID[565760]
NPT432	Individual Protein	Muscarinic acetylcholine receptor M4	Rattus norvegicus	Ki	=	0.56	nM	PMID[565760]
NPT3977	Individual Protein	Muscarinic acetylcholine receptor M5	Rattus norvegicus	Ki	=	1.8	nM	PMID[565760]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PMID[565762]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	35481.3	nM	PMID[565763]
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	14125.4	nM	PMID[565764]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	1412.5	nM	PMID[565763]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	5011.9	nM	PMID[565762]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	9.5	nM	PMID[565766]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	7304.8	nM	PMID[565766]
NPT213	Individual Protein	Cytochrome P450 2C19	Homo sapiens	Ratio IC50	<	2.0	n.a.	PMID[565768]
NPT266	Individual Protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	=	0.14	nM	PMID[565773]
NPT266	Individual Protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	=	0.3388	nM	PMID[565774]
NPT264	Individual Protein	Muscarinic acetylcholine receptor M3	Homo sapiens	Ki	=	0.2692	nM	PMID[565774]
NPT262	Individual Protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	=	0.2692	nM	PMID[565774]
NPT266	Individual Protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	=	0.34	nM	PMID[565774]
NPT264	Individual Protein	Muscarinic acetylcholine receptor M3	Homo sapiens	Ki	=	0.27	nM	PMID[565774]
NPT262	Individual Protein	Muscarinic acetylcholine receptor M1	Homo sapiens	Ki	=	0.27	nM	PMID[565774]
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	2393.4	nM	PMID[565767]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[565763]
NPT263	Individual Protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	=	5.012	nM	PMID[565777]
NPT263	Individual Protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	=	12.88	nM	PMID[565777]
NPT263	Individual Protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	=	3.631	nM	PMID[565777]
NPT263	Individual Protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	=	4.571	nM	PMID[565777]
NPT263	Individual Protein	Muscarinic acetylcholine receptor M2	Homo sapiens	Ki	=	2.818	nM	PMID[565777]
NPT266	Individual Protein	Muscarinic acetylcholine receptor M5	Homo sapiens	Ki	=	3.02	nM	PMID[565777]
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Ki	=	0.88	nM	PMID[565760]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	4466.8	nM	PMID[565763]
NPT2	Others	Unspecified		Potency	=	730.8	nM	PMID[565762]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	15848.9	nM	PMID[565763]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	19952.6	nM	PMID[565765]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	1995.3	nM	PMID[565767]
NPT98	Individual Protein	HERG	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[565763]
NPT2	Others	Unspecified		Potency	n.a.	14125.4	nM	PMID[565763]
NPT2	Others	Unspecified		Potency	n.a.	2908.1	nM	PMID[565766]
NPT2	Others	Unspecified		Potency	n.a.	31622.8	nM	PMID[565769]
NPT20913	TISSUE	Whole blood	Homo sapiens	Retention_time	=	3.46	min	PMID[565770]
NPT3978	Organism	Bombyx mori	Bombyx mori	TIME	=	151.2	hr	PMID[565771]
NPT3978	Organism	Bombyx mori	Bombyx mori	TIME	=	124.8	hr	PMID[565771]
NPT548	Tissue	Ileum	Cavia porcellus	Activity	=	3.47	g	PMID[565772]
NPT548	Tissue	Ileum	Cavia porcellus	Activity	=	74.9	%	PMID[565772]
NPT2	Others	Unspecified		Potency	n.a.	6309.6	nM	PMID[565767]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	pH	=	1.5	n.a.	PMID[565775]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	43.0	%	PMID[565775]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	58.0	%	PMID[565775]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	0.061	mg.kg-1	PMID[565776]
NPT32	Organism	Mus musculus	Mus musculus	INH	=	2.2	mg kg-1	PMID[565776]
NPT32	Organism	Mus musculus	Mus musculus	LD50	=	32.0	mg.kg-1	PMID[565776]

☑ 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 NPC84281 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	97
0.1-0.2	528
0.2-0.3	1450
0.3-0.4	5318
0.4-0.5	20967
0.5-0.6	12553
0.6-0.7	1664
0.7-0.8	99
0.8-0.85	9
0.85-0.9	2
0.9-0.95	4
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC317474
1.0	High Similarity	NPC291027
1.0	High Similarity	NPC169485
1.0	High Similarity	NPC213126
0.9421	High Similarity	NPC69496
0.9194	High Similarity	NPC245836
0.9194	High Similarity	NPC233910
0.878	High Similarity	NPC474847
0.871	High Similarity	NPC65310
0.822	Intermediate Similarity	NPC158854
0.8195	Intermediate Similarity	NPC281104
0.8095	Intermediate Similarity	NPC26285
0.7829	Intermediate Similarity	NPC285394
0.7795	Intermediate Similarity	NPC80150
0.768	Intermediate Similarity	NPC188010
0.7647	Intermediate Similarity	NPC19136
0.763	Intermediate Similarity	NPC313663
0.7623	Intermediate Similarity	NPC65855
0.7623	Intermediate Similarity	NPC292758
0.7519	Intermediate Similarity	NPC478016
0.7519	Intermediate Similarity	NPC190663
0.7519	Intermediate Similarity	NPC478014
0.7519	Intermediate Similarity	NPC478015
0.7518	Intermediate Similarity	NPC260045
0.7518	Intermediate Similarity	NPC475318
0.7518	Intermediate Similarity	NPC49577
0.7518	Intermediate Similarity	NPC474855
0.7518	Intermediate Similarity	NPC476102
0.7518	Intermediate Similarity	NPC76785
0.7518	Intermediate Similarity	NPC151706
0.7518	Intermediate Similarity	NPC79465
0.7518	Intermediate Similarity	NPC273907
0.7518	Intermediate Similarity	NPC475598
0.7518	Intermediate Similarity	NPC474787
0.7518	Intermediate Similarity	NPC293377
0.7518	Intermediate Similarity	NPC118099
0.7518	Intermediate Similarity	NPC90194
0.7518	Intermediate Similarity	NPC474811
0.7518	Intermediate Similarity	NPC9687
0.75	Intermediate Similarity	NPC310467
0.7448	Intermediate Similarity	NPC162104
0.7422	Intermediate Similarity	NPC169328
0.7413	Intermediate Similarity	NPC145113
0.7405	Intermediate Similarity	NPC160493
0.7376	Intermediate Similarity	NPC57976
0.7376	Intermediate Similarity	NPC161069
0.7368	Intermediate Similarity	NPC47667
0.7347	Intermediate Similarity	NPC68967
0.7333	Intermediate Similarity	NPC103605
0.7333	Intermediate Similarity	NPC81092
0.7324	Intermediate Similarity	NPC471516
0.7324	Intermediate Similarity	NPC476978
0.7305	Intermediate Similarity	NPC263493
0.7305	Intermediate Similarity	NPC269398
0.7292	Intermediate Similarity	NPC225648
0.7292	Intermediate Similarity	NPC329761
0.7252	Intermediate Similarity	NPC45777
0.7252	Intermediate Similarity	NPC477061
0.7236	Intermediate Similarity	NPC474111
0.7236	Intermediate Similarity	NPC329705
0.7227	Intermediate Similarity	NPC322598
0.7227	Intermediate Similarity	NPC271475
0.7172	Intermediate Similarity	NPC138775
0.7154	Intermediate Similarity	NPC476198
0.7153	Intermediate Similarity	NPC209509
0.7153	Intermediate Similarity	NPC5620
0.7143	Intermediate Similarity	NPC477767
0.7113	Intermediate Similarity	NPC163392
0.7113	Intermediate Similarity	NPC239762
0.7105	Intermediate Similarity	NPC322387
0.7092	Intermediate Similarity	NPC478140
0.7092	Intermediate Similarity	NPC471265
0.7092	Intermediate Similarity	NPC471264
0.709	Intermediate Similarity	NPC35996
0.7069	Intermediate Similarity	NPC86670
0.7069	Intermediate Similarity	NPC274455
0.7069	Intermediate Similarity	NPC70940
0.7044	Intermediate Similarity	NPC476441
0.7042	Intermediate Similarity	NPC92784
0.7042	Intermediate Similarity	NPC476133
0.7042	Intermediate Similarity	NPC178662
0.7042	Intermediate Similarity	NPC470884
0.7042	Intermediate Similarity	NPC98424
0.7025	Intermediate Similarity	NPC12730
0.7016	Intermediate Similarity	NPC67043
0.7016	Intermediate Similarity	NPC167336
0.7016	Intermediate Similarity	NPC321670
0.7014	Intermediate Similarity	NPC251439
0.7009	Intermediate Similarity	NPC141607
0.7009	Intermediate Similarity	NPC187725
0.7007	Intermediate Similarity	NPC105114
0.7007	Intermediate Similarity	NPC71933
0.7007	Intermediate Similarity	NPC89923
0.7007	Intermediate Similarity	NPC239990
0.7007	Intermediate Similarity	NPC152850
0.6993	Remote Similarity	NPC46098
0.6993	Remote Similarity	NPC268841
0.6993	Remote Similarity	NPC307357
0.6985	Remote Similarity	NPC317163
0.6983	Remote Similarity	NPC9822
0.6974	Remote Similarity	NPC29285
0.6972	Remote Similarity	NPC127741
0.697	Remote Similarity	NPC237420
0.697	Remote Similarity	NPC314992
0.6967	Remote Similarity	NPC214200
0.6967	Remote Similarity	NPC228400
0.6963	Remote Similarity	NPC175726
0.6963	Remote Similarity	NPC474082
0.6963	Remote Similarity	NPC108286
0.6963	Remote Similarity	NPC6975
0.6959	Remote Similarity	NPC94602
0.6959	Remote Similarity	NPC129666
0.6959	Remote Similarity	NPC2501
0.6957	Remote Similarity	NPC213969
0.6957	Remote Similarity	NPC116057
0.6957	Remote Similarity	NPC165726
0.695	Remote Similarity	NPC248283
0.6934	Remote Similarity	NPC136453
0.6933	Remote Similarity	NPC122590
0.693	Remote Similarity	NPC294134
0.6929	Remote Similarity	NPC246913
0.6928	Remote Similarity	NPC153694
0.6928	Remote Similarity	NPC211525
0.6923	Remote Similarity	NPC84288
0.6911	Remote Similarity	NPC474820
0.6911	Remote Similarity	NPC475978
0.6905	Remote Similarity	NPC20485
0.6897	Remote Similarity	NPC139326
0.6889	Remote Similarity	NPC252878
0.6884	Remote Similarity	NPC305717
0.6884	Remote Similarity	NPC319766
0.6883	Remote Similarity	NPC133817
0.6883	Remote Similarity	NPC263709
0.6883	Remote Similarity	NPC310403
0.6883	Remote Similarity	NPC97380
0.6883	Remote Similarity	NPC63210
0.6883	Remote Similarity	NPC243673
0.6883	Remote Similarity	NPC148468
0.6883	Remote Similarity	NPC476443
0.6879	Remote Similarity	NPC287401
0.6871	Remote Similarity	NPC314358
0.6864	Remote Similarity	NPC317645
0.6863	Remote Similarity	NPC297145
0.6863	Remote Similarity	NPC197743
0.6861	Remote Similarity	NPC4974
0.6861	Remote Similarity	NPC477249
0.6861	Remote Similarity	NPC477248
0.686	Remote Similarity	NPC293628
0.686	Remote Similarity	NPC122493
0.686	Remote Similarity	NPC10781
0.686	Remote Similarity	NPC324569
0.6857	Remote Similarity	NPC157311
0.6855	Remote Similarity	NPC160382
0.6846	Remote Similarity	NPC172525
0.6838	Remote Similarity	NPC46427
0.6838	Remote Similarity	NPC231591
0.6835	Remote Similarity	NPC469666
0.6835	Remote Similarity	NPC472413
0.6833	Remote Similarity	NPC206764
0.6831	Remote Similarity	NPC477680
0.6829	Remote Similarity	NPC94487
0.6828	Remote Similarity	NPC150712
0.6825	Remote Similarity	NPC475905
0.6825	Remote Similarity	NPC94751
0.6825	Remote Similarity	NPC142326
0.6825	Remote Similarity	NPC193640
0.6825	Remote Similarity	NPC25385
0.6824	Remote Similarity	NPC135121
0.6822	Remote Similarity	NPC269340
0.6818	Remote Similarity	NPC2265
0.6815	Remote Similarity	NPC52059
0.6815	Remote Similarity	NPC202521
0.6815	Remote Similarity	NPC472106
0.6815	Remote Similarity	NPC470069
0.6813	Remote Similarity	NPC476425
0.6809	Remote Similarity	NPC8761
0.6809	Remote Similarity	NPC44805
0.6803	Remote Similarity	NPC313867
0.6803	Remote Similarity	NPC316008
0.6795	Remote Similarity	NPC476750
0.6794	Remote Similarity	NPC33742
0.6788	Remote Similarity	NPC138798
0.6788	Remote Similarity	NPC236981
0.6788	Remote Similarity	NPC307020
0.6781	Remote Similarity	NPC176226
0.6779	Remote Similarity	NPC240848
0.6774	Remote Similarity	NPC474112
0.6769	Remote Similarity	NPC273814
0.6769	Remote Similarity	NPC474584
0.6759	Remote Similarity	NPC476259
0.6757	Remote Similarity	NPC297322
0.6757	Remote Similarity	NPC262077
0.6754	Remote Similarity	NPC288903
0.6754	Remote Similarity	NPC270507
0.6754	Remote Similarity	NPC285773
0.6754	Remote Similarity	NPC44830
0.6752	Remote Similarity	NPC329064
0.6748	Remote Similarity	NPC476042
0.6746	Remote Similarity	NPC474307
0.6744	Remote Similarity	NPC319579

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 NPC84281 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	89
0.1-0.2	329
0.2-0.3	765
0.3-0.4	1768
0.4-0.5	3258
0.5-0.6	2239
0.6-0.7	531
0.7-0.8	116
0.8-0.85	18
0.85-0.9	15
0.9-0.95	12
0.95-1	10

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD2609	Approved
1.0	High Similarity	NPD4216	Approved
1.0	High Similarity	NPD3131	Approved
1.0	High Similarity	NPD2612	Approved
1.0	High Similarity	NPD2608	Approved
1.0	High Similarity	NPD3132	Approved
1.0	High Similarity	NPD4218	Approved
1.0	High Similarity	NPD2610	Approved
1.0	High Similarity	NPD2611	Approved
1.0	High Similarity	NPD4215	Approved
1.0	High Similarity	NPD4217	Approved
0.9421	High Similarity	NPD2613	Approved
0.9194	High Similarity	NPD3090	Approved
0.9194	High Similarity	NPD3616	Approved
0.9194	High Similarity	NPD4745	Approved
0.9194	High Similarity	NPD2570	Approved
0.9194	High Similarity	NPD3087	Approved
0.9194	High Similarity	NPD3614	Approved
0.9194	High Similarity	NPD3089	Approved
0.9194	High Similarity	NPD3615	Approved
0.9194	High Similarity	NPD4746	Phase 3
0.9194	High Similarity	NPD2566	Approved
0.9194	High Similarity	NPD2574	Discontinued
0.9194	High Similarity	NPD2571	Approved
0.9194	High Similarity	NPD2572	Clinical (unspecified phase)
0.9194	High Similarity	NPD2573	Approved
0.9194	High Similarity	NPD3088	Approved
0.9048	High Similarity	NPD4684	Phase 3
0.9048	High Similarity	NPD4685	Phase 3
0.9048	High Similarity	NPD4686	Approved
0.871	High Similarity	NPD2160	Approved
0.871	High Similarity	NPD2628	Approved
0.871	High Similarity	NPD2626	Approved
0.871	High Similarity	NPD2625	Approved
0.871	High Similarity	NPD2159	Approved
0.871	High Similarity	NPD2627	Approved
0.8403	Intermediate Similarity	NPD2652	Approved
0.8403	Intermediate Similarity	NPD2650	Approved
0.837	Intermediate Similarity	NPD2575	Approved
0.8347	Intermediate Similarity	NPD4574	Approved
0.8347	Intermediate Similarity	NPD4576	Approved
0.8244	Intermediate Similarity	NPD6310	Approved
0.8244	Intermediate Similarity	NPD6311	Approved
0.8244	Intermediate Similarity	NPD6309	Approved
0.822	Intermediate Similarity	NPD1756	Approved
0.822	Intermediate Similarity	NPD1752	Approved
0.8195	Intermediate Similarity	NPD2569	Approved
0.8195	Intermediate Similarity	NPD2567	Approved
0.8167	Intermediate Similarity	NPD2607	Approved
0.813	Intermediate Similarity	NPD2117	Pre-registration
0.813	Intermediate Similarity	NPD2116	Approved
0.813	Intermediate Similarity	NPD2115	Approved
0.8099	Intermediate Similarity	NPD1371	Approved
0.8099	Intermediate Similarity	NPD1373	Approved
0.8099	Intermediate Similarity	NPD1370	Approved
0.8099	Intermediate Similarity	NPD1374	Approved
0.8065	Intermediate Similarity	NPD2994	Approved
0.8	Intermediate Similarity	NPD3032	Approved
0.8	Intermediate Similarity	NPD5204	Approved
0.8	Intermediate Similarity	NPD3661	Approved
0.8	Intermediate Similarity	NPD3031	Approved
0.8	Intermediate Similarity	NPD3664	Approved
0.8	Intermediate Similarity	NPD3663	Approved
0.8	Intermediate Similarity	NPD3648	Clinical (unspecified phase)
0.8	Intermediate Similarity	NPD3030	Approved
0.8	Intermediate Similarity	NPD3662	Phase 3
0.7955	Intermediate Similarity	NPD4621	Approved
0.7955	Intermediate Similarity	NPD4619	Approved
0.7939	Intermediate Similarity	NPD5202	Clinical (unspecified phase)
0.7874	Intermediate Similarity	NPD2946	Phase 2
0.7829	Intermediate Similarity	NPD5159	Phase 2
0.7829	Intermediate Similarity	NPD5157	Phase 1
0.7829	Intermediate Similarity	NPD5158	Clinical (unspecified phase)
0.7815	Intermediate Similarity	NPD5704	Approved
0.7815	Intermediate Similarity	NPD5705	Approved
0.7815	Intermediate Similarity	NPD5706	Approved
0.7803	Intermediate Similarity	NPD5203	Approved
0.7803	Intermediate Similarity	NPD4617	Approved
0.7803	Intermediate Similarity	NPD5201	Approved
0.7803	Intermediate Similarity	NPD4620	Approved
0.7769	Intermediate Similarity	NPD3646	Clinical (unspecified phase)
0.7769	Intermediate Similarity	NPD5667	Approved
0.7742	Intermediate Similarity	NPD4766	Approved
0.7705	Intermediate Similarity	NPD2201	Approved
0.7704	Intermediate Similarity	NPD5121	Approved
0.7704	Intermediate Similarity	NPD5119	Approved
0.7704	Intermediate Similarity	NPD5120	Approved
0.7661	Intermediate Similarity	NPD3598	Phase 3
0.7656	Intermediate Similarity	NPD5306	Approved
0.7656	Intermediate Similarity	NPD5305	Approved
0.763	Intermediate Similarity	NPD7715	Approved
0.763	Intermediate Similarity	NPD7714	Approved
0.7623	Intermediate Similarity	NPD4233	Approved
0.7623	Intermediate Similarity	NPD4234	Approved
0.76	Intermediate Similarity	NPD1711	Phase 2
0.7576	Intermediate Similarity	NPD6564	Approved
0.7576	Intermediate Similarity	NPD6563	Approved
0.7576	Intermediate Similarity	NPD6565	Approved
0.7538	Intermediate Similarity	NPD7437	Approved
0.7538	Intermediate Similarity	NPD4806	Approved
0.7538	Intermediate Similarity	NPD7436	Approved
0.7538	Intermediate Similarity	NPD4807	Approved
0.75	Intermediate Similarity	NPD4571	Approved
0.75	Intermediate Similarity	NPD4573	Approved
0.75	Intermediate Similarity	NPD4572	Approved
0.7479	Intermediate Similarity	NPD4719	Phase 2
0.7462	Intermediate Similarity	NPD4136	Approved
0.7462	Intermediate Similarity	NPD4106	Approved
0.7462	Intermediate Similarity	NPD4135	Approved
0.7442	Intermediate Similarity	NPD6993	Approved
0.7442	Intermediate Similarity	NPD6994	Approved
0.7422	Intermediate Similarity	NPD6065	Approved
0.7379	Intermediate Similarity	NPD8389	Clinical (unspecified phase)
0.7376	Intermediate Similarity	NPD7702	Clinical (unspecified phase)
0.7368	Intermediate Similarity	NPD6792	Phase 3
0.7353	Intermediate Similarity	NPD4738	Phase 2
0.7348	Intermediate Similarity	NPD2584	Suspended
0.7343	Intermediate Similarity	NPD7488	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD5237	Approved
0.7339	Intermediate Similarity	NPD5239	Approved
0.7339	Intermediate Similarity	NPD5240	Approved
0.7339	Intermediate Similarity	NPD5236	Approved
0.7339	Intermediate Similarity	NPD5235	Approved
0.7338	Intermediate Similarity	NPD8172	Phase 2
0.7338	Intermediate Similarity	NPD8173	Phase 2
0.7308	Intermediate Similarity	NPD4102	Approved
0.7308	Intermediate Similarity	NPD5981	Approved
0.7308	Intermediate Similarity	NPD4105	Approved
0.728	Intermediate Similarity	NPD3644	Approved
0.728	Intermediate Similarity	NPD3643	Approved
0.728	Intermediate Similarity	NPD5927	Discontinued
0.728	Intermediate Similarity	NPD3642	Approved
0.7273	Intermediate Similarity	NPD3681	Approved
0.7273	Intermediate Similarity	NPD3683	Approved
0.7273	Intermediate Similarity	NPD4706	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD3680	Approved
0.7273	Intermediate Similarity	NPD3682	Approved
0.7246	Intermediate Similarity	NPD7086	Phase 2
0.7231	Intermediate Similarity	NPD6343	Approved
0.7231	Intermediate Similarity	NPD4479	Discontinued
0.7231	Intermediate Similarity	NPD6345	Approved
0.7214	Intermediate Similarity	NPD1654	Clinical (unspecified phase)
0.7214	Intermediate Similarity	NPD3528	Clinical (unspecified phase)
0.7206	Intermediate Similarity	NPD4175	Approved
0.7206	Intermediate Similarity	NPD4177	Approved
0.719	Intermediate Similarity	NPD6024	Approved
0.719	Intermediate Similarity	NPD6027	Approved
0.7188	Intermediate Similarity	NPD747	Discontinued
0.7183	Intermediate Similarity	NPD7511	Approved
0.7183	Intermediate Similarity	NPD7512	Approved
0.7177	Intermediate Similarity	NPD4095	Clinical (unspecified phase)
0.7163	Intermediate Similarity	NPD6852	Discontinued
0.7154	Intermediate Similarity	NPD5991	Approved
0.7154	Intermediate Similarity	NPD7522	Discontinued
0.7154	Intermediate Similarity	NPD5990	Approved
0.7143	Intermediate Similarity	NPD3529	Phase 2
0.7133	Intermediate Similarity	NPD4152	Approved
0.7131	Intermediate Similarity	NPD4229	Approved
0.7131	Intermediate Similarity	NPD4231	Approved
0.7119	Intermediate Similarity	NPD1693	Approved
0.7111	Intermediate Similarity	NPD2198	Approved
0.7111	Intermediate Similarity	NPD2199	Approved
0.7097	Intermediate Similarity	NPD3524	Approved
0.7097	Intermediate Similarity	NPD3526	Approved
0.7092	Intermediate Similarity	NPD6073	Approved
0.708	Intermediate Similarity	NPD5759	Approved
0.7077	Intermediate Similarity	NPD5162	Approved
0.7071	Intermediate Similarity	NPD5185	Approved
0.7071	Intermediate Similarity	NPD5184	Approved
0.7071	Intermediate Similarity	NPD8416	Discontinued
0.7071	Intermediate Similarity	NPD5182	Approved
0.7071	Intermediate Similarity	NPD4153	Approved
0.7069	Intermediate Similarity	NPD1090	Approved
0.7069	Intermediate Similarity	NPD1086	Approved
0.7069	Intermediate Similarity	NPD1089	Approved
0.7067	Intermediate Similarity	NPD6591	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD1989	Approved
0.7049	Intermediate Similarity	NPD854	Approved
0.7049	Intermediate Similarity	NPD855	Approved
0.7049	Intermediate Similarity	NPD4817	Approved
0.7049	Intermediate Similarity	NPD4818	Approved
0.704	Intermediate Similarity	NPD6038	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD4677	Discontinued
0.7025	Intermediate Similarity	NPD2066	Phase 3
0.7015	Intermediate Similarity	NPD5618	Discontinued
0.7008	Intermediate Similarity	NPD4025	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD7713	Phase 3
0.7	Intermediate Similarity	NPD4655	Approved
0.7	Intermediate Similarity	NPD4657	Approved
0.6986	Remote Similarity	NPD6676	Phase 2
0.6984	Remote Similarity	NPD4720	Approved
0.6984	Remote Similarity	NPD4717	Approved
0.6984	Remote Similarity	NPD4718	Approved
0.6983	Remote Similarity	NPD800	Approved
0.6978	Remote Similarity	NPD4497	Clinical (unspecified phase)
0.6978	Remote Similarity	NPD6039	Approved
0.6974	Remote Similarity	NPD7749	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD7510	Approved
0.6972	Remote Similarity	NPD5725	Approved
0.697	Remote Similarity	NPD2217	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