NPASS Compound

Structure

CID268763 OpenBabel06191716072D 21 23 0 0 1 0 0 0 0 0999 V2000 2.9358 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 1.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 -1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2665 -1.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 0.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 0.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6276 0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7556 -1.3087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7553 0.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.8728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 -0.4364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2667 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2666 -0.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.4361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5110 -0.8726 0.0000 C 0 0 2 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 -4.5331 -0.8731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 1 0 0 0 15 17 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 11 1 6 0 0 0 18 20 1 0 0 0 0 19 4 1 1 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	285.21
Volume:	320.752
LogP:	4.704
LogD:	3.729
LogS:	-3.088
# Rotatable Bonds:	2
TPSA:	23.47
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.834
Synthetic Accessibility Score:	4.337
Fsp3:	0.579
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.673
MDCK Permeability:	1.8537926735007204e-05
Pgp-inhibitor:	0.949
Pgp-substrate:	0.37
Human Intestinal Absorption (HIA):	0.005
20% Bioavailability (F20%):	0.975
30% Bioavailability (F30%):	0.861

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.998
Plasma Protein Binding (PPB):	80.20711517333984%
Volume Distribution (VD):	2.94
Pgp-substrate:	17.178462982177734%

ADMET: Metabolism

CYP1A2-inhibitor:	0.384
CYP1A2-substrate:	0.24
CYP2C19-inhibitor:	0.217
CYP2C19-substrate:	0.936
CYP2C9-inhibitor:	0.023
CYP2C9-substrate:	0.413
CYP2D6-inhibitor:	0.979
CYP2D6-substrate:	0.902
CYP3A4-inhibitor:	0.095
CYP3A4-substrate:	0.611

ADMET: Excretion

Clearance (CL):	24.55
Half-life (T1/2):	0.231

ADMET: Toxicity

hERG Blockers:	0.497
Human Hepatotoxicity (H-HT):	0.781
Drug-inuced Liver Injury (DILI):	0.054
AMES Toxicity:	0.011
Rat Oral Acute Toxicity:	0.895
Maximum Recommended Daily Dose:	0.867
Skin Sensitization:	0.719
Carcinogencity:	0.594
Eye Corrosion:	0.023
Eye Irritation:	0.117
Respiratory Toxicity:	0.962

Download Data

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

Natural Product: NPC268763

Natural Product ID:	NPC268763
*Common Name:**	(+)-Pentazocine
IUPAC Name:	n.a.
Synonyms:	(+)-Pentazocine
Standard InCHIKey:	VOKSWYLNZZRQPF-CCKFTAQKSA-N
Standard InCHI:	InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m1/s1
SMILES:	CC(=CCN1CC[C@]2([C@@H]([C@@H]1Cc1c2cc(cc1)O)C)C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL60542
PubChem CID:	12259685
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000279] Alkaloids and derivatives [CHEMONTID:0004131] 6,7-benzomorphans [CHEMONTID:0004823] 2,6-dimethyl-3-benzazocines

*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
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15019787]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22029392]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23517479]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	Latex Exudate	n.a.	n.a.	Database[FooDB]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9498	Papaver somniferum	Species	Papaveraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9498	Papaver somniferum	Species	Papaveraceae	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	2
ED50	45
IC50	19
Kd	2
Ki	132
Others	120

Activity Type	# Activity
Cell Line	12
Individual Protein	119
NON-MOLECULAR	10
Organism	98
Others	57
PHENOTYPE	14
Protein Complex	1
Protein Family	7
SINGLE PROTEIN	1
Tissue	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	6.1	nM	PMID[503027]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Selectivity	=	220.0	n.a.	PMID[503027]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503029]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ratio	=	500.0	n.a.	PMID[503029]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	4.4	nM	PMID[503030]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	6.9	nM	PMID[503031]
NPT1075	Individual Protein	Kappa opioid receptor	Cavia porcellus	Ki	=	75.0	nM	PMID[503031]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	IC50	=	3.0	nM	PMID[503032]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	IC50	=	2100.0	nM	PMID[503032]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ratio	=	0.001	n.a.	PMID[503032]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503033]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503036]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ratio	=	497.0	n.a.	PMID[503036]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503038]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ki	=	1540.0	nM	PMID[503038]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ratio	=	500.0	n.a.	PMID[503038]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503043]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	152.0	nM	PMID[503043]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	2.1	nM	PMID[503044]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	562.0	nM	PMID[503044]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	6.1	nM	PMID[503046]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	2.7	nM	PMID[503047]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Kd	=	11.6	nM	PMID[503048]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Bmax	=	1120.0	fM mg-1	PMID[503048]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Bmax	=	601.0	fM mg-1	PMID[503048]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Bmax	=	41.3	fM mg-1	PMID[503048]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Kd	=	34.5	nM	PMID[503048]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.77	nM	PMID[503049]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	2.1	nM	PMID[503052]
NPT1857	Individual Protein	Dopamine D1 receptor	Rattus norvegicus	Ki	>	5000.0	nM	PMID[503052]
NPT1858	Individual Protein	Dopamine D2 receptor	Rattus norvegicus	Ki	>	5000.0	nM	PMID[503052]
NPT1301	Individual Protein	Muscarinic acetylcholine receptor M2	Rattus norvegicus	Ki	=	525.0	nM	PMID[503052]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503053]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ki	=	1540.0	nM	PMID[503053]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ratio	=	500.0	n.a.	PMID[503053]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.58	nM	PMID[503058]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503059]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	1540.0	nM	PMID[503059]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	IC50	=	3.0	nM	PMID[503060]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ratio	=	0.0014	n.a.	PMID[503060]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503061]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	1.7	nM	PMID[503062]
NPT1069	Individual Protein	Mu opioid receptor	Rattus norvegicus	Ki	=	1700.0	nM	PMID[503063]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503065]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ratio	=	497.0	n.a.	PMID[503065]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.05	nM	PMID[503066]
NPT5625	Individual Protein	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	Cavia porcellus	Ki	>	10000.0	nM	PMID[503068]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	2.8	nM	PMID[503068]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Inhibition	=	35.0	%	PMID[503068]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.1	nM	PMID[503069]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.24	nM	PMID[503070]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.58	nM	PMID[503071]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	2.2	nM	PMID[503072]
NPT2295	Cell Line	5637	Homo sapiens	Activity	=	96.0	%	PMID[503072]
NPT4608	Cell Line	RT-4	Homo sapiens	Activity	=	98.0	%	PMID[503072]
NPT2331	Cell Line	A-427	Homo sapiens	Activity	=	76.0	%	PMID[503072]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	94.0	%	PMID[503072]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.6	nM	PMID[503075]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503076]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ki	=	15.0	nM	PMID[503077]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	2.41	nM	PMID[503078]
NPT306	Cell Line	PC-3	Homo sapiens	Ki	=	86.9	nM	PMID[503078]
NPT306	Cell Line	PC-3	Homo sapiens	Activity	<	10.0	%	PMID[503078]
NPT5625	Individual Protein	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase	Cavia porcellus	Ki	>	10.0	nM	PMID[503078]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503079]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503081]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ki	=	15.0	nM	PMID[503084]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.31	nM	PMID[503085]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ki	=	6.0	nM	PMID[503086]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503087]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503088]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503089]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503093]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.0	nM	PMID[503094]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503096]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.6	nM	PMID[503097]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.5	nM	PMID[503098]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	2.62	nM	PMID[503101]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.09	nM	PMID[503102]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503103]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.16	nM	PMID[503105]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503106]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	42.0	nM	PMID[503108]
NPT1067	Individual Protein	Sigma opioid receptor	Rattus norvegicus	Ki	=	12.1	nM	PMID[503110]
NPT3591	Individual Protein	Vesicular acetylcholine transporter	Rattus norvegicus	Ki	>	10000.0	nM	PMID[503110]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503111]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	6.0	nM	PMID[503112]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503113]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503117]
NPT83	Cell Line	MCF7	Homo sapiens	EC50	>	100000.0	nM	PMID[503118]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.1	nM	PMID[503118]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.6	nM	PMID[503119]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503120]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.0	nM	PMID[503121]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503122]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503125]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.4	nM	PMID[503127]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.4	nM	PMID[503129]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	36.0	nM	PMID[503129]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	2.62	nM	PMID[503134]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	3.09	nM	PMID[503135]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.6	nM	PMID[503138]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	1.62	nM	PMID[503139]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.52	nM	PMID[503140]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.52	nM	PMID[503141]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.4	nM	PMID[503142]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503143]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	6.03	nM	PMID[503146]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.52	nM	PMID[503147]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	IC50	=	8.24	nM	PMID[503147]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	IC50	=	7.59	nM	PMID[503147]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.4	nM	PMID[503148]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.0	nM	PMID[503149]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	>	20000.0	nM	PMID[503150]
NPT3123	Cell Line	DAN-G	Homo sapiens	IC50	>	20000.0	nM	PMID[503150]
NPT2295	Cell Line	5637	Homo sapiens	IC50	=	3500.0	nM	PMID[503150]
NPT2331	Cell Line	A-427	Homo sapiens	IC50	>	20000.0	nM	PMID[503150]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	36.0	nM	PMID[503150]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.4	nM	PMID[503150]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	2.2	nM	PMID[503151]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Inhibition	=	4.4	%	PMID[503152]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503155]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	4.2	nM	PMID[503156]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503157]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.7	nM	PMID[503158]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.4	nM	PMID[503160]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	3.1	nM	PMID[503161]
NPT1070	Individual Protein	Sigma-1 receptor	Cavia porcellus	Ki	=	5.4	nM	PMID[503162]
NPT296	Individual Protein	Sigma opioid receptor	Homo sapiens	Ki	=	12.0	nM	PMID[503164]
NPT1068	Others	Sigma 2 receptor		Ki	=	1340.0	nM	PMID[503027]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.3	mg.kg-1	PMID[503028]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	14.6	mg.kg-1	PMID[503028]
NPT1068	Others	Sigma 2 receptor		Ki	=	1542.0	nM	PMID[503029]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.0	mg.kg-1	PMID[503031]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED2sec	=	2.6	mg kg-1	PMID[503031]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	IC50	=	12.5	nM	PMID[503034]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	IC50	=	87.0	nM	PMID[503034]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	13.0	mg.kg-1	PMID[503034]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Blockade	=	84.0	%	PMID[503035]
NPT1068	Others	Sigma 2 receptor		Ki	=	1540.0	nM	PMID[503036]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.4	mg.kg-1	PMID[503037]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	14.6	mg.kg-1	PMID[503037]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	IC50	=	46.0	nM	PMID[503037]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	13.0	umol.kg-1	PMID[503039]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	36.4	umol.kg-1	PMID[503039]
NPT2	Others	Unspecified		Ki	=	3.58	nM	PMID[503040]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.8	mg.kg-1	PMID[503041]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	95.0	mg.kg-1	PMID[503041]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.2	mg.kg-1	PMID[503041]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	51.0	mg.kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	2.6	mg.kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Protection	=	40.0	mg kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	6.3	mg kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	76.0	mg kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	9.0	mg kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	140.0	mg kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	3.9	mg kg-1	PMID[503041]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	68.0	mg kg-1	PMID[503041]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.4	mg.kg-1	PMID[503042]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	14.6	mg.kg-1	PMID[503042]
NPT1068	Others	Sigma 2 receptor		Ki	=	1540.0	nM	PMID[503043]
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	80.0	mg.kg-1	PMID[503045]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	1.87	mg.kg-1	PMID[503045]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.79	mg.kg-1	PMID[503045]
NPT32	Organism	Mus musculus	Mus musculus	Max jumping rate	=	17.0	%	PMID[503045]
NPT1068	Others	Sigma 2 receptor		Ki	=	1440.0	nM	PMID[503046]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	Ki	=	2370.0	nM	PMID[503046]
NPT2	Others	Unspecified		Ki	=	4320.0	nM	PMID[503046]
NPT32	Organism	Mus musculus	Mus musculus	Analgesic activity	=	20.0	%	PMID[503050]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	1.6	mg.kg-1	PMID[503051]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	IC50	=	53.0	nM	PMID[503051]
NPT2	Others	Unspecified		Ratio	=	3.4	n.a.	PMID[503051]
NPT1068	Others	Sigma 2 receptor		Ki	=	562.0	nM	PMID[503052]
NPT95	Individual Protein	Muscarinic acetylcholine receptor M1	Rattus norvegicus	Ki	=	225.0	nM	PMID[503052]
NPT1496	Protein Complex	Glutamate NMDA receptor	Rattus norvegicus	Ki	=	4190.0	nM	PMID[503052]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	Ki	=	651.0	nM	PMID[503052]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	13.0	umol.kg-1	PMID[503054]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	36.4	umol.kg-1	PMID[503054]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	12.9	umol.kg-1	PMID[503055]
NPT3590	Protein Family	Opioid receptor	Rattus norvegicus	ED50	=	36.4	umol.kg-1	PMID[503055]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	12.9	umol.kg-1	PMID[503056]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	36.4	umol.kg-1	PMID[503056]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ratio	=	0.36	n.a.	PMID[503056]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.7	mg.kg-1	PMID[503057]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	10.4	mg kg-1	PMID[503057]
NPT1068	Others	Sigma 2 receptor		IC50	=	2100.0	nM	PMID[503060]
NPT1068	Others	Sigma 2 receptor		Ki	=	860.0	nM	PMID[503062]
NPT2	Others	Unspecified		Ki	=	3.1	nM	PMID[503063]
NPT2	Others	Unspecified		Ki	=	4040.0	nM	PMID[503063]
NPT2	Others	Unspecified		Ratio	=	1303.0	n.a.	PMID[503063]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.4	mg.kg-1	PMID[503064]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	14.6	mg.kg-1	PMID[503064]
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	25.0	mg.kg-1	PMID[503064]
NPT32	Organism	Mus musculus	Mus musculus	ED50	>	20.0	mg.kg-1	PMID[503064]
NPT1068	Others	Sigma 2 receptor		Ki	=	1540.0	nM	PMID[503065]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	12.9	umol.kg-1	PMID[503067]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	36.4	umol.kg-1	PMID[503067]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Ratio	=	0.36	n.a.	PMID[503067]
NPT2	Others	Unspecified		Ki	=	1540.0	nM	PMID[503069]
NPT2	Others	Unspecified		Ratio	=	0.0	%	PMID[503069]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Activity	=	95.0	%	PMID[503072]
NPT615	Tissue	Skin	Homo sapiens	log Kp	=	-5.76	n.a.	PMID[503073]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	18.0	%	PMID[503074]
NPT2	Others	Unspecified		Ki	=	327.0	nM	PMID[503077]
NPT2	Others	Unspecified		Ratio Ki	=	22.0	n.a.	PMID[503077]
NPT2	Others	Unspecified		Ki	=	1860.0	nM	PMID[503078]
NPT2	Others	Unspecified		Ratio Ki	<	0.002	n.a.	PMID[503078]
NPT2	Others	Unspecified		Ratio Ki	<	2.0	n.a.	PMID[503078]
NPT2	Others	Unspecified		Activity	<	25.0	%	PMID[503079]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	9.16	s	PMID[503082]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	9.33	s	PMID[503082]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	9.3	s	PMID[503082]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	8.0	s	PMID[503082]
NPT605	Organism	Homo sapiens	Homo sapiens	CL	=	23.0	mL.min-1.kg-1	PMID[503083]
NPT605	Organism	Homo sapiens	Homo sapiens	CL_renal	=	2.99	mL.min-1.kg-1	PMID[503083]
NPT2	Others	Unspecified		Ki	=	327.0	nM	PMID[503084]
NPT2	Others	Unspecified		Ratio Ki	=	22.0	n.a.	PMID[503084]
NPT2	Others	Unspecified		Ki	=	1860.0	nM	PMID[503085]
NPT2	Others	Unspecified		Ki	=	1360.0	nM	PMID[503086]
NPT2	Others	Unspecified		Ratio Ki	=	226.0	n.a.	PMID[503086]
NPT2	Others	Unspecified		Activity	=	14.15	nmol	PMID[503090]
NPT2	Others	Unspecified		Activity	=	3.46	nmol	PMID[503090]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.0008056	hr	PMID[503091]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001778	hr	PMID[503091]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001556	hr	PMID[503091]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.39	n.a.	PMID[503092]
NPT27	Others	Unspecified		MRT	=	2.5	hr	PMID[503092]
NPT27	Others	Unspecified		T1/2	=	2.5	hr	PMID[503092]
NPT27	Others	Unspecified		Vdss	=	3.4	L.kg-1	PMID[503092]
NPT27	Others	Unspecified		CL	=	23.0	mL.min-1.kg-1	PMID[503092]
NPT2	Others	Unspecified		Ki	=	58.0	nM	PMID[503097]
NPT27	Others	Unspecified		logP(lung)	=	1.43	n.a.	PMID[503099]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001778	hr	PMID[503100]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001993	hr	PMID[503100]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.002069	hr	PMID[503100]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_bilirubinemia	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholecystitis	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cholelithiasis	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_cirrhosis	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_elevated liver function tests	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic failure	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatic necrosis	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatitis	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_hepatomegaly	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_jaundice	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver disease	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver fatty	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_liver function tests abnormal	=	0.0	n.a.	PMID[503104]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	HepSE_Combined Scores	=	0.0	n.a.	PMID[503104]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001965	hr	PMID[503107]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001906	hr	PMID[503107]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001951	hr	PMID[503107]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001736	hr	PMID[503109]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001931	hr	PMID[503109]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.002069	hr	PMID[503109]
NPT2	Others	Unspecified		Ki	=	1880.8	nM	PMID[503110]
NPT2	Others	Unspecified		Ki	=	1542.0	nM	PMID[503113]
NPT2	Others	Unspecified		Ratio Ki	=	500.0	n.a.	PMID[503113]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001951	hr	PMID[503114]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001906	hr	PMID[503114]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.001965	hr	PMID[503114]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	2.22	%	PMID[503115]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	2.18	%	PMID[503115]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	2.17	%	PMID[503115]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	1.9	%	PMID[503115]
NPT32	Organism	Mus musculus	Mus musculus	TIME	=	0.003917	hr	PMID[503116]
NPT2	Others	Unspecified		Ki	=	1871.0	nM	PMID[503119]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	n.a.	PMID[503123]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	%	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	2.0	n.a.	PMID[503123]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[503123]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[503123]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[503123]
NPT2	Others	Unspecified		Ki	=	4.2	nM	PMID[503124]
NPT2	Others	Unspecified		Ki	=	1130.0	nM	PMID[503128]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.4	mg.kg-1	PMID[503130]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	14.6	mg.kg-1	PMID[503130]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	13.8	mg.kg-1	PMID[503130]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	2.4	mg.kg-1	PMID[503132]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	14.6	mg.kg-1	PMID[503132]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	2.3	mg.kg-1	PMID[503133]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AD50	=	3.9	mg kg-1	PMID[503133]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	0.0	%	PMID[503136]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	3.7	mg.kg-1	PMID[503137]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	12.0	mg.kg-1	PMID[503137]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	10.1	mg.kg-1	PMID[503137]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	12.2	mg.kg-1	PMID[503137]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	60.0	mg.kg-1	PMID[503136]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	37.6	mg.kg-1	PMID[503136]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	30.0	%	PMID[503136]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	64.0	%	PMID[503136]
NPT2	Others	Unspecified		Ki	=	728.4	nM	PMID[503139]
NPT2	Others	Unspecified		Ratio Ki	=	450.0	n.a.	PMID[503139]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	88.91	%	PMID[503144]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	90.2	%	PMID[503144]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.001	hr	PMID[503145]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.002056	hr	PMID[503145]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.002139	hr	PMID[503145]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	TIME	=	0.002194	hr	PMID[503145]
NPT2	Others	Unspecified		Ki	=	1824.0	nM	PMID[503149]
NPT2	Others	Unspecified		Ratio Ki	=	365.0	n.a.	PMID[503149]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	20000.0	nM	PMID[503150]
NPT26524	SINGLE PROTEIN	Zinc finger protein 664	Cavia porcellus	Ki	=	5.4	nM	PMID[503153]
NPT605	Organism	Homo sapiens	Homo sapiens	DILI_severity_class	=	0.0	n.a.	PMID[503154]
NPT2	Others	Unspecified		Ki	=	1542.0	nM	PMID[503161]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[503163]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[503163]
NPT2	Others	Unspecified		Ki	=	719.0	nM	PMID[503164]

☑ 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 NPC268763 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	258
0.1-0.2	1434
0.2-0.3	5423
0.3-0.4	11048
0.4-0.5	11078
0.5-0.6	10520
0.6-0.7	2551
0.7-0.8	372
0.8-0.85	3
0.85-0.9	1
0.9-0.95	2
0.95-1	7

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC8305
1.0	High Similarity	NPC66177
0.9754	High Similarity	NPC124802
0.9675	High Similarity	NPC259665
0.9675	High Similarity	NPC126859
0.9675	High Similarity	NPC89769
0.9213	High Similarity	NPC149379
0.8702	High Similarity	NPC325568
0.8154	Intermediate Similarity	NPC307020
0.8	Intermediate Similarity	NPC470925
0.7984	Intermediate Similarity	NPC322753
0.792	Intermediate Similarity	NPC250323
0.7903	Intermediate Similarity	NPC141782
0.7903	Intermediate Similarity	NPC13482
0.7886	Intermediate Similarity	NPC11554
0.7857	Intermediate Similarity	NPC170170
0.7857	Intermediate Similarity	NPC211468
0.7857	Intermediate Similarity	NPC219233
0.784	Intermediate Similarity	NPC260323
0.784	Intermediate Similarity	NPC176279
0.7801	Intermediate Similarity	NPC323123
0.7795	Intermediate Similarity	NPC195922
0.7778	Intermediate Similarity	NPC185838
0.775	Intermediate Similarity	NPC155847
0.775	Intermediate Similarity	NPC289381
0.7697	Intermediate Similarity	NPC27410
0.7697	Intermediate Similarity	NPC166014
0.7671	Intermediate Similarity	NPC476151
0.7671	Intermediate Similarity	NPC179825
0.7671	Intermediate Similarity	NPC191376
0.7671	Intermediate Similarity	NPC321505
0.7661	Intermediate Similarity	NPC151477
0.7656	Intermediate Similarity	NPC268160
0.7651	Intermediate Similarity	NPC26601
0.7619	Intermediate Similarity	NPC428
0.7619	Intermediate Similarity	NPC246587
0.7619	Intermediate Similarity	NPC24233
0.7619	Intermediate Similarity	NPC147390
0.7619	Intermediate Similarity	NPC135538
0.7619	Intermediate Similarity	NPC476571
0.7615	Intermediate Similarity	NPC477136
0.7606	Intermediate Similarity	NPC150712
0.7603	Intermediate Similarity	NPC211885
0.7597	Intermediate Similarity	NPC35797
0.7597	Intermediate Similarity	NPC147179
0.7597	Intermediate Similarity	NPC192948
0.7597	Intermediate Similarity	NPC1229
0.7582	Intermediate Similarity	NPC226428
0.7578	Intermediate Similarity	NPC715
0.7576	Intermediate Similarity	NPC321133
0.7568	Intermediate Similarity	NPC103379
0.7568	Intermediate Similarity	NPC477565
0.7559	Intermediate Similarity	NPC95716
0.7559	Intermediate Similarity	NPC77772
0.7559	Intermediate Similarity	NPC470770
0.7559	Intermediate Similarity	NPC266937
0.7557	Intermediate Similarity	NPC48342
0.7557	Intermediate Similarity	NPC164649
0.7554	Intermediate Similarity	NPC33338
0.7554	Intermediate Similarity	NPC302171
0.7554	Intermediate Similarity	NPC300020
0.7548	Intermediate Similarity	NPC255607
0.7548	Intermediate Similarity	NPC3375
0.754	Intermediate Similarity	NPC58865
0.7538	Intermediate Similarity	NPC308311
0.7538	Intermediate Similarity	NPC471668
0.7538	Intermediate Similarity	NPC219112
0.7538	Intermediate Similarity	NPC477137
0.7538	Intermediate Similarity	NPC38893
0.7538	Intermediate Similarity	NPC308828
0.7535	Intermediate Similarity	NPC193528
0.75	Intermediate Similarity	NPC177962
0.75	Intermediate Similarity	NPC124657
0.75	Intermediate Similarity	NPC62867
0.75	Intermediate Similarity	NPC42657
0.75	Intermediate Similarity	NPC46940
0.75	Intermediate Similarity	NPC117115
0.7484	Intermediate Similarity	NPC324144
0.7482	Intermediate Similarity	NPC257390
0.7481	Intermediate Similarity	NPC304510
0.7481	Intermediate Similarity	NPC172219
0.7481	Intermediate Similarity	NPC16030
0.748	Intermediate Similarity	NPC474149
0.7467	Intermediate Similarity	NPC326316
0.7467	Intermediate Similarity	NPC81733
0.7452	Intermediate Similarity	NPC12053
0.7452	Intermediate Similarity	NPC298979
0.7452	Intermediate Similarity	NPC81218
0.7452	Intermediate Similarity	NPC158376
0.7452	Intermediate Similarity	NPC117188
0.7452	Intermediate Similarity	NPC306555
0.7452	Intermediate Similarity	NPC205421
0.7452	Intermediate Similarity	NPC474931
0.7452	Intermediate Similarity	NPC145832
0.745	Intermediate Similarity	NPC60538
0.745	Intermediate Similarity	NPC207824
0.7444	Intermediate Similarity	NPC318552
0.7444	Intermediate Similarity	NPC99734
0.7444	Intermediate Similarity	NPC190501
0.744	Intermediate Similarity	NPC21594
0.7438	Intermediate Similarity	NPC225464
0.7436	Intermediate Similarity	NPC253043
0.7436	Intermediate Similarity	NPC78222
0.7436	Intermediate Similarity	NPC136508
0.7436	Intermediate Similarity	NPC13504
0.7436	Intermediate Similarity	NPC306843
0.7436	Intermediate Similarity	NPC212794
0.7436	Intermediate Similarity	NPC96603
0.7436	Intermediate Similarity	NPC477563
0.7436	Intermediate Similarity	NPC196447
0.7431	Intermediate Similarity	NPC314682
0.7424	Intermediate Similarity	NPC469609
0.7424	Intermediate Similarity	NPC471671
0.7405	Intermediate Similarity	NPC257540
0.7405	Intermediate Similarity	NPC469663
0.7405	Intermediate Similarity	NPC141001
0.7405	Intermediate Similarity	NPC474387
0.7405	Intermediate Similarity	NPC247858
0.7405	Intermediate Similarity	NPC154511
0.7405	Intermediate Similarity	NPC82963
0.7405	Intermediate Similarity	NPC92
0.7405	Intermediate Similarity	NPC474358
0.7405	Intermediate Similarity	NPC137496
0.7403	Intermediate Similarity	NPC221864
0.7402	Intermediate Similarity	NPC65855
0.7402	Intermediate Similarity	NPC292758
0.74	Intermediate Similarity	NPC88249
0.74	Intermediate Similarity	NPC97221
0.74	Intermediate Similarity	NPC192768
0.74	Intermediate Similarity	NPC151895
0.74	Intermediate Similarity	NPC220858
0.7389	Intermediate Similarity	NPC35627
0.7389	Intermediate Similarity	NPC476573
0.7389	Intermediate Similarity	NPC81247
0.7388	Intermediate Similarity	NPC328504
0.7388	Intermediate Similarity	NPC32322
0.7388	Intermediate Similarity	NPC259703
0.7386	Intermediate Similarity	NPC147091
0.7385	Intermediate Similarity	NPC118202
0.7385	Intermediate Similarity	NPC471534
0.7381	Intermediate Similarity	NPC320439
0.7379	Intermediate Similarity	NPC474915
0.7379	Intermediate Similarity	NPC213206
0.7379	Intermediate Similarity	NPC328750
0.7379	Intermediate Similarity	NPC188163
0.7377	Intermediate Similarity	NPC92730
0.7368	Intermediate Similarity	NPC469644
0.7368	Intermediate Similarity	NPC126002
0.7368	Intermediate Similarity	NPC93071
0.7364	Intermediate Similarity	NPC228425
0.7355	Intermediate Similarity	NPC119649
0.7355	Intermediate Similarity	NPC230956
0.7355	Intermediate Similarity	NPC205255
0.7355	Intermediate Similarity	NPC271388
0.7355	Intermediate Similarity	NPC235143
0.7351	Intermediate Similarity	NPC76213
0.7351	Intermediate Similarity	NPC85747
0.7351	Intermediate Similarity	NPC277669
0.7351	Intermediate Similarity	NPC8337
0.7348	Intermediate Similarity	NPC38458
0.7348	Intermediate Similarity	NPC311737
0.7338	Intermediate Similarity	NPC79328
0.7333	Intermediate Similarity	NPC316301
0.7333	Intermediate Similarity	NPC77569
0.7333	Intermediate Similarity	NPC109151
0.7333	Intermediate Similarity	NPC27323
0.7333	Intermediate Similarity	NPC142198
0.7329	Intermediate Similarity	NPC329969
0.7328	Intermediate Similarity	NPC469719
0.7328	Intermediate Similarity	NPC317254
0.7323	Intermediate Similarity	NPC24101
0.7323	Intermediate Similarity	NPC96224
0.732	Intermediate Similarity	NPC207757
0.732	Intermediate Similarity	NPC39701
0.732	Intermediate Similarity	NPC276588
0.732	Intermediate Similarity	NPC172765
0.732	Intermediate Similarity	NPC184026
0.732	Intermediate Similarity	NPC54379
0.732	Intermediate Similarity	NPC249797
0.732	Intermediate Similarity	NPC127674
0.732	Intermediate Similarity	NPC5238
0.732	Intermediate Similarity	NPC2413
0.732	Intermediate Similarity	NPC189266
0.732	Intermediate Similarity	NPC469817
0.732	Intermediate Similarity	NPC204828
0.732	Intermediate Similarity	NPC110416
0.732	Intermediate Similarity	NPC193949
0.732	Intermediate Similarity	NPC295691
0.732	Intermediate Similarity	NPC278799
0.7319	Intermediate Similarity	NPC305717
0.7317	Intermediate Similarity	NPC225506
0.7315	Intermediate Similarity	NPC253883
0.7315	Intermediate Similarity	NPC144863
0.7315	Intermediate Similarity	NPC95075
0.7315	Intermediate Similarity	NPC90844
0.7313	Intermediate Similarity	NPC260832
0.7313	Intermediate Similarity	NPC135467
0.7308	Intermediate Similarity	NPC80759
0.7308	Intermediate Similarity	NPC79402
0.7305	Intermediate Similarity	NPC3202

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 NPC268763 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	189
0.1-0.2	718
0.2-0.3	790
0.3-0.4	1916
0.4-0.5	2907
0.5-0.6	1844
0.6-0.7	655
0.7-0.8	100
0.8-0.85	17
0.85-0.9	8
0.9-0.95	0
0.95-1	6

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3637	Approved
1.0	High Similarity	NPD3635	Approved
1.0	High Similarity	NPD3636	Approved
0.9754	High Similarity	NPD2606	Approved
0.9754	High Similarity	NPD2605	Approved
0.9754	High Similarity	NPD3594	Approved
0.9754	High Similarity	NPD3595	Approved
0.9675	High Similarity	NPD5156	Approved
0.9675	High Similarity	NPD5155	Approved
0.8934	High Similarity	NPD4093	Discontinued
0.8872	High Similarity	NPD4726	Approved
0.8872	High Similarity	NPD4721	Approved
0.8872	High Similarity	NPD4725	Approved
0.8862	High Similarity	NPD1751	Approved
0.8702	High Similarity	NPD3109	Approved
0.8702	High Similarity	NPD3110	Approved
0.8699	High Similarity	NPD2226	Clinical (unspecified phase)
0.8672	High Similarity	NPD2194	Approved
0.8672	High Similarity	NPD2195	Approved
0.8425	Intermediate Similarity	NPD5351	Clinical (unspecified phase)
0.8425	Intermediate Similarity	NPD5350	Clinical (unspecified phase)
0.8417	Intermediate Similarity	NPD1792	Phase 2
0.8394	Intermediate Similarity	NPD4256	Phase 2
0.8394	Intermediate Similarity	NPD4257	Approved
0.8357	Intermediate Similarity	NPD2421	Approved
0.8357	Intermediate Similarity	NPD2420	Approved
0.8293	Intermediate Similarity	NPD2234	Approved
0.8293	Intermediate Similarity	NPD2229	Approved
0.8293	Intermediate Similarity	NPD2228	Approved
0.8254	Intermediate Similarity	NPD5304	Approved
0.8254	Intermediate Similarity	NPD5303	Approved
0.8167	Intermediate Similarity	NPD1445	Approved
0.8167	Intermediate Similarity	NPD1444	Approved
0.8156	Intermediate Similarity	NPD2422	Clinical (unspecified phase)
0.8154	Intermediate Similarity	NPD4659	Approved
0.8085	Intermediate Similarity	NPD8131	Suspended
0.808	Intermediate Similarity	NPD1791	Approved
0.808	Intermediate Similarity	NPD1793	Approved
0.8043	Intermediate Similarity	NPD1753	Discontinued
0.803	Intermediate Similarity	NPD4103	Phase 2
0.803	Intermediate Similarity	NPD4104	Clinical (unspecified phase)
0.7984	Intermediate Similarity	NPD5238	Clinical (unspecified phase)
0.7862	Intermediate Similarity	NPD3364	Phase 3
0.7842	Intermediate Similarity	NPD7718	Clinical (unspecified phase)
0.7817	Intermediate Similarity	NPD3638	Discontinued
0.7754	Intermediate Similarity	NPD6346	Approved
0.7744	Intermediate Similarity	NPD1755	Approved
0.7708	Intermediate Similarity	NPD7910	Clinical (unspecified phase)
0.7687	Intermediate Similarity	NPD4727	Phase 1
0.7655	Intermediate Similarity	NPD3845	Phase 1
0.763	Intermediate Similarity	NPD3053	Approved
0.763	Intermediate Similarity	NPD3055	Approved
0.7628	Intermediate Similarity	NPD2489	Approved
0.7628	Intermediate Similarity	NPD27	Approved
0.7623	Intermediate Similarity	NPD4229	Approved
0.7623	Intermediate Similarity	NPD4231	Approved
0.7612	Intermediate Similarity	NPD6025	Phase 1
0.7609	Intermediate Similarity	NPD2028	Clinical (unspecified phase)
0.7576	Intermediate Similarity	NPD2667	Approved
0.7576	Intermediate Similarity	NPD2668	Approved
0.7564	Intermediate Similarity	NPD2970	Approved
0.7564	Intermediate Similarity	NPD2969	Approved
0.7557	Intermediate Similarity	NPD3091	Approved
0.7537	Intermediate Similarity	NPD2230	Approved
0.7537	Intermediate Similarity	NPD2233	Approved
0.7537	Intermediate Similarity	NPD2232	Approved
0.7519	Intermediate Similarity	NPD2688	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.75	Intermediate Similarity	NPD3051	Approved
0.7483	Intermediate Similarity	NPD1632	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD4253	Approved
0.748	Intermediate Similarity	NPD4656	Approved
0.748	Intermediate Similarity	NPD4658	Approved
0.748	Intermediate Similarity	NPD4254	Approved
0.7466	Intermediate Similarity	NPD5241	Discontinued
0.7444	Intermediate Similarity	NPD2932	Approved
0.7444	Intermediate Similarity	NPD4059	Approved
0.7444	Intermediate Similarity	NPD3019	Approved
0.7432	Intermediate Similarity	NPD3645	Discontinued
0.7419	Intermediate Similarity	NPD9608	Approved
0.7419	Intermediate Similarity	NPD9610	Approved
0.7407	Intermediate Similarity	NPD2562	Approved
0.7407	Intermediate Similarity	NPD2561	Approved
0.7405	Intermediate Similarity	NPD6775	Clinical (unspecified phase)
0.7398	Intermediate Similarity	NPD4818	Approved
0.7398	Intermediate Similarity	NPD4817	Approved
0.7381	Intermediate Similarity	NPD4095	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD7037	Approved
0.7377	Intermediate Similarity	NPD3020	Approved
0.7357	Intermediate Similarity	NPD6812	Clinical (unspecified phase)
0.7339	Intermediate Similarity	NPD3681	Approved
0.7339	Intermediate Similarity	NPD3683	Approved
0.7333	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD3092	Approved
0.7333	Intermediate Similarity	NPD2173	Clinical (unspecified phase)
0.7329	Intermediate Similarity	NPD3599	Approved
0.7313	Intermediate Similarity	NPD7725	Approved
0.7299	Intermediate Similarity	NPD5311	Approved
0.7299	Intermediate Similarity	NPD5310	Approved
0.7297	Intermediate Similarity	NPD6884	Clinical (unspecified phase)
0.7293	Intermediate Similarity	NPD2227	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD5754	Discontinued
0.7256	Intermediate Similarity	NPD3534	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD7833	Phase 2
0.7244	Intermediate Similarity	NPD7831	Phase 2
0.7244	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD1669	Approved
0.7222	Intermediate Similarity	NPD5190	Phase 2
0.7209	Intermediate Similarity	NPD4025	Clinical (unspecified phase)
0.72	Intermediate Similarity	NPD3682	Approved
0.72	Intermediate Similarity	NPD3680	Approved
0.7188	Intermediate Similarity	NPD4718	Approved
0.7188	Intermediate Similarity	NPD4720	Approved
0.7188	Intermediate Similarity	NPD4717	Approved
0.7185	Intermediate Similarity	NPD2286	Discontinued
0.7185	Intermediate Similarity	NPD3095	Discontinued
0.716	Intermediate Similarity	NPD4603	Phase 2
0.7153	Intermediate Similarity	NPD823	Approved
0.7153	Intermediate Similarity	NPD817	Approved
0.7153	Intermediate Similarity	NPD2568	Approved
0.7152	Intermediate Similarity	NPD4577	Approved
0.7152	Intermediate Similarity	NPD7311	Approved
0.7152	Intermediate Similarity	NPD7312	Approved
0.7152	Intermediate Similarity	NPD4578	Approved
0.7152	Intermediate Similarity	NPD7310	Approved
0.7152	Intermediate Similarity	NPD7313	Approved
0.7133	Intermediate Similarity	NPD2238	Phase 2
0.7133	Intermediate Similarity	NPD3124	Discontinued
0.7132	Intermediate Similarity	NPD3021	Approved
0.7132	Intermediate Similarity	NPD3022	Approved
0.7131	Intermediate Similarity	NPD2859	Approved
0.7131	Intermediate Similarity	NPD2860	Approved
0.7122	Intermediate Similarity	NPD3094	Phase 2
0.7111	Intermediate Similarity	NPD4235	Clinical (unspecified phase)
0.7111	Intermediate Similarity	NPD1710	Approved
0.7109	Intermediate Similarity	NPD2342	Discontinued
0.7108	Intermediate Similarity	NPD7309	Approved
0.7099	Intermediate Similarity	NPD7635	Approved
0.7095	Intermediate Similarity	NPD4127	Clinical (unspecified phase)
0.7095	Intermediate Similarity	NPD2209	Approved
0.7095	Intermediate Similarity	NPD2211	Approved
0.709	Intermediate Similarity	NPD318	Approved
0.709	Intermediate Similarity	NPD317	Approved
0.709	Intermediate Similarity	NPD16	Approved
0.709	Intermediate Similarity	NPD856	Approved
0.7086	Intermediate Similarity	NPD4584	Approved
0.7083	Intermediate Similarity	NPD7906	Approved
0.7081	Intermediate Similarity	NPD4481	Phase 3
0.7081	Intermediate Similarity	NPD2898	Approved
0.7075	Intermediate Similarity	NPD2174	Clinical (unspecified phase)
0.7073	Intermediate Similarity	NPD288	Approved
0.7071	Intermediate Similarity	NPD7905	Discontinued
0.7071	Intermediate Similarity	NPD6584	Phase 3
0.7063	Intermediate Similarity	NPD4475	Approved
0.7063	Intermediate Similarity	NPD4474	Approved
0.705	Intermediate Similarity	NPD7258	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD2933	Approved
0.7049	Intermediate Similarity	NPD2934	Approved
0.7039	Intermediate Similarity	NPD6090	Discontinued
0.7037	Intermediate Similarity	NPD316	Approved
0.7032	Intermediate Similarity	NPD4772	Phase 2
0.7032	Intermediate Similarity	NPD4773	Phase 2
0.7024	Intermediate Similarity	NPD4663	Approved
0.7021	Intermediate Similarity	NPD4208	Discontinued
0.7021	Intermediate Similarity	NPD5736	Approved
0.7	Intermediate Similarity	NPD2490	Approved
0.7	Intermediate Similarity	NPD1129	Approved
0.7	Intermediate Similarity	NPD1134	Approved
0.7	Intermediate Similarity	NPD1135	Approved
0.7	Intermediate Similarity	NPD1133	Approved
0.7	Intermediate Similarity	NPD1131	Approved
0.7	Intermediate Similarity	NPD2488	Approved
0.6993	Remote Similarity	NPD601	Approved
0.6993	Remote Similarity	NPD598	Approved
0.6993	Remote Similarity	NPD1039	Discontinued
0.6993	Remote Similarity	NPD5718	Phase 2
0.6993	Remote Similarity	NPD597	Approved
0.6993	Remote Similarity	NPD7294	Phase 1
0.6992	Remote Similarity	NPD9614	Approved
0.6992	Remote Similarity	NPD844	Approved
0.6992	Remote Similarity	NPD1809	Phase 2
0.6992	Remote Similarity	NPD9618	Approved
0.6988	Remote Similarity	NPD5522	Clinical (unspecified phase)
0.6986	Remote Similarity	NPD3554	Approved
0.6986	Remote Similarity	NPD3552	Approved
0.6986	Remote Similarity	NPD3555	Approved
0.6986	Remote Similarity	NPD6896	Approved
0.6986	Remote Similarity	NPD6895	Approved
0.6986	Remote Similarity	NPD3553	Approved
0.6984	Remote Similarity	NPD854	Approved
0.6984	Remote Similarity	NPD855	Approved
0.6984	Remote Similarity	NPD4719	Phase 2
0.698	Remote Similarity	NPD5177	Phase 3
0.6977	Remote Similarity	NPD6038	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD1754	Clinical (unspecified phase)
0.697	Remote Similarity	NPD9379	Approved
0.697	Remote Similarity	NPD9377	Approved
0.6963	Remote Similarity	NPD9615	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