NPASS Compound

Structure

CID39528 OpenBabel06191715372D 33 36 0 0 1 0 0 0 0 0999 V2000 3.3052 -2.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 -1.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 1 0 0 0 8 15 1 0 0 0 0 8 22 1 1 0 0 0 9 14 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 6 0 0 0 16 27 2 0 0 0 0 17 28 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 30 2 0 0 0 0 20 24 2 0 0 0 0 20 31 1 0 0 0 0 21 1 1 6 0 0 0 21 32 1 0 0 0 0 22 33 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	478.11
Volume:	441.277
LogP:	0.956
LogD:	-0.053
LogS:	-1.611
# Rotatable Bonds:	2
TPSA:	175.3
# H-Bond Aceptor:	10
# H-Bond Donor:	5
# Rings:	4
# Heavy Atoms:	11

MedChem Properties

QED Drug-Likeness Score:	0.396
Synthetic Accessibility Score:	4.657
Fsp3:	0.5
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.262
MDCK Permeability:	9.306446008849889e-05
Pgp-inhibitor:	0.017
Pgp-substrate:	0.999
Human Intestinal Absorption (HIA):	0.013
20% Bioavailability (F20%):	0.001
30% Bioavailability (F30%):	0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.031
Plasma Protein Binding (PPB):	45.743186950683594%
Volume Distribution (VD):	1.303
Pgp-substrate:	51.25497055053711%

ADMET: Metabolism

CYP1A2-inhibitor:	0.023
CYP1A2-substrate:	0.368
CYP2C19-inhibitor:	0.024
CYP2C19-substrate:	0.063
CYP2C9-inhibitor:	0.011
CYP2C9-substrate:	0.063
CYP2D6-inhibitor:	0.009
CYP2D6-substrate:	0.121
CYP3A4-inhibitor:	0.155
CYP3A4-substrate:	0.638

ADMET: Excretion

Clearance (CL):	3.378
Half-life (T1/2):	0.03

ADMET: Toxicity

hERG Blockers:	0.026
Human Hepatotoxicity (H-HT):	0.117
Drug-inuced Liver Injury (DILI):	0.891
AMES Toxicity:	0.009
Rat Oral Acute Toxicity:	0.966
Maximum Recommended Daily Dose:	0.033
Skin Sensitization:	0.171
Carcinogencity:	0.427
Eye Corrosion:	0.006
Eye Irritation:	0.013
Respiratory Toxicity:	0.975

Download Data

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

Natural Product: NPC39528

Natural Product ID:	NPC39528
*Common Name:**	Chlortetracycline
IUPAC Name:	n.a.
Synonyms:	Chlortetracycline; E702
Standard InCHIKey:	CYDMQBQPVICBEU-XRNKAMNCSA-N
Standard InCHI:	InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
SMILES:	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)c(Cl)ccc2O)O)O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL404520
PubChem CID:	NA
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000181] Tetracyclines

*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
NPO25944	Streptomyces aureofaciens	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[14289338]
NPO25944	Streptomyces aureofaciens	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[Ann. N.Y. Acad. Sci., 1948, v51, 177]
NPO25944	Streptomyces aureofaciens	Species	Streptomycetaceae	Bacteria	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	4
Ki	3
MIC	1
Others	279

Activity Type	# Activity
Individual Protein	6
NON-MOLECULAR	6
Organism	250
Others	22
SINGLE PROTEIN	1
Uncleic Acid	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2755	Individual Protein	Protein-arginine deiminase type-4	Homo sapiens	IC50	=	100000.0	nM	PMID[490443]
NPT2755	Individual Protein	Protein-arginine deiminase type-4	Homo sapiens	Ki	=	540000.0	nM	PMID[490443]
NPT2755	Individual Protein	Protein-arginine deiminase type-4	Homo sapiens	Ki	=	110000.0	nM	PMID[490443]
NPT2757	Individual Protein	Purinergic receptor P2Y12	Homo sapiens	Inhibition	=	6.0	%	PMID[490446]
NPT2757	Individual Protein	Purinergic receptor P2Y12	Homo sapiens	Ki	>	10000.0	nM	PMID[490446]
NPT2761	Individual Protein	Phosphodiesterase 4A	Homo sapiens	IC50	=	100000.0	nM	PMID[490457]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	27.5	%	PMID[490442]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC50	=	4.0	ug.mL-1	PMID[490444]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC	=	4.0	ug.mL-1	PMID[490444]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	=	4.0	ug.mL-1	PMID[490444]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC50	=	8.0	ug.mL-1	PMID[490444]
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	=	16.0	ug.mL-1	PMID[490444]
NPT27	Others	Unspecified		permeability	=	3.7	10'-6 cm/s	PMID[490447]
NPT605	Organism	Homo sapiens	Homo sapiens	F	=	60.0	%	PMID[490447]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Fu	=	0.52	n.a.	PMID[490448]
NPT27	Others	Unspecified		Vdss	=	0.9	L.kg-1	PMID[490448]
NPT27	Others	Unspecified		CL	=	2.0	mL.min-1.kg-1	PMID[490448]
NPT27	Others	Unspecified		T1/2	=	7.0	hr	PMID[490448]
NPT27	Others	Unspecified		MRT	=	7.4	hr	PMID[490448]
NPT2	Others	Unspecified		TIME	>	0.05556	hr	PMID[490450]
NPT2	Others	Unspecified		TIME	=	0.05556	hr	PMID[490450]
NPT2	Others	Unspecified		Inhibition	=	14.0	%	PMID[490450]
NPT2	Others	Unspecified		Ka	=	2.36	/uM	PMID[490454]
NPT2	Others	Unspecified		Ka	=	2.3	/uM	PMID[490454]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	16.0	mm	PMID[490456]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	19.0	mm	PMID[490456]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	11.0	mm	PMID[490456]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	35.0	mm	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	11.0	mm	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	19.0	mm	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	27.0	mm	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	20.0	mm	PMID[490456]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	<	10.0	%	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	Activity	=	2.1	%	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	Activity	=	0.6	%	PMID[490456]
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	Activity	=	0.1	%	PMID[490456]
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	=	6.8	%	PMID[490456]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	n.a.	PMID[490458]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (moderate)	=	0.0	%	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (acute)	=	4.0	n.a.	PMID[490458]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (acute)	=	0.0	%	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (cytolytic)	=	1.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (choleostasis)	=	1.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (severe hepatitis)	=	0.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (chronic liver disease)	=	0.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (cirrhosis)	=	0.0	n.a.	PMID[490458]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (granulomatous hepatitis)	=	0.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (association with vascular disease)	=	0.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (steatosis)	=	3.0	n.a.	PMID[490458]
NPT2	Others	Unspecified		Hepatotoxicity (malignant tumour)	=	0.0	n.a.	PMID[490458]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Hepatotoxicity (benign tumour)	=	0.0	n.a.	PMID[490458]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	54.83	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42200.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	427.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	86.5	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	153.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24830000.0	nM	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	102.33	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	716.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	442.5	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.9	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1606.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	236.5	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.0	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	119.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.2	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	142.85	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	58000.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	13.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	32.5	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	13494.17	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	474.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1932.67	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.17	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5450000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.32	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	138200.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15930.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	84.83	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.38	pg	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	402700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.05	fL	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	3.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	12.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.67	/100WBC	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1188500.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	58.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43200.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	382.5	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	81.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	176.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27170000.0	nM	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	636.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	227.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1553.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	146.5	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	119.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.85	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	143.95	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.8	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60200.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	16.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	114.5	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14614.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	173.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1048.5	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.67	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5660000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	35.52	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	142700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	15950.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	91.33	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.23	pg	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	402000.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.7	fL	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.17	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.83	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1229000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	50.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	403.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	84.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	166.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	26000000.0	nM	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.67	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	733.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	273.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.5	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1576.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	157.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	9.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	121.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.6	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	146.1	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	56700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	17.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	126.67	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	10511.33	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	344.33	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	817.67	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5490000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.47	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	134700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	11800.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.57	pg	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	391300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.87	fL	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1083330.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	54.0	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	291.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	84.0	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	173.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	22670000.0	nM	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.33	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	583.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	329.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1596.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	155.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	129.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.97	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.3	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	57300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	21.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12641.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	0.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	859.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5530000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.27	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	134300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13500.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	93.33	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.33	pg	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	404000.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	60.17	fL	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.67	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1240330.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	407.0	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	99.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	170.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25000000.0	nM	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.33	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	703.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	633.0	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.6	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1636.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	129.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	123.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.95	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	148.37	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60000.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	18.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	19.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	5616.67	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	262.67	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	601.67	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.33	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5830000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	36.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	146000.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	6500.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	86.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	25.13	pg	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	405700.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.8	fL	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	4.0	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	9.67	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1359000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	61.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	37300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	422.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	86.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	196.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	28670000.0	nM	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	100.67	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	570.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	301.67	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1513.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	67.0	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	10.33	U.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	110.3	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	144.1	mEq.L-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	52300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.7	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	167.33	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	18100.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1266.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5620000.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.33	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139300.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	19530.0	cells.uL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.67	%	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.83	pg	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	406000.0	ug.mL-1	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.17	fL	PMID[490459]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1340000.0	cells.uL-1	PMID[490459]
NPT536	Uncleic Acid	microRNA 21	Homo sapiens	Inhibition	=	40.0	%	PMID[490460]
NPT2	Others	Unspecified		IC50	=	237000.0	nM	PMID[490460]
NPT536	Uncleic Acid	microRNA 21	Homo sapiens	IC50	=	155000.0	nM	PMID[490460]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.25	%	PMID[490461]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.02	%	PMID[490462]

☑ 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 NPC39528 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	323
0.1-0.2	1423
0.2-0.3	6679
0.3-0.4	11518
0.4-0.5	10954
0.5-0.6	11222
0.6-0.7	562
0.7-0.8	8
0.8-0.85	1
0.85-0.9	3
0.9-0.95	2
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
0.9777	High Similarity	NPC96730
0.9091	High Similarity	NPC291305
0.884	High Similarity	NPC295531
0.8619	High Similarity	NPC469973
0.7817	Intermediate Similarity	NPC317727
0.6865	Remote Similarity	NPC476444
0.6845	Remote Similarity	NPC264938
0.6809	Remote Similarity	NPC68967
0.6793	Remote Similarity	NPC297322
0.6683	Remote Similarity	NPC329790
0.6682	Remote Similarity	NPC313274
0.6635	Remote Similarity	NPC42286
0.661	Remote Similarity	NPC1991
0.6587	Remote Similarity	NPC196231
0.6583	Remote Similarity	NPC12890
0.6575	Remote Similarity	NPC58685
0.6573	Remote Similarity	NPC316164
0.6573	Remote Similarity	NPC471530
0.6566	Remote Similarity	NPC314693
0.6558	Remote Similarity	NPC314941
0.6544	Remote Similarity	NPC315889
0.6524	Remote Similarity	NPC289223
0.6517	Remote Similarity	NPC3224
0.6517	Remote Similarity	NPC231774
0.651	Remote Similarity	NPC44378
0.651	Remote Similarity	NPC280753
0.6508	Remote Similarity	NPC29932
0.65	Remote Similarity	NPC278928
0.6498	Remote Similarity	NPC314596
0.649	Remote Similarity	NPC209865
0.6486	Remote Similarity	NPC238108
0.6486	Remote Similarity	NPC305060
0.648	Remote Similarity	NPC280497
0.648	Remote Similarity	NPC470564
0.6471	Remote Similarity	NPC73555
0.6471	Remote Similarity	NPC315253
0.6468	Remote Similarity	NPC301846
0.6468	Remote Similarity	NPC131078
0.6458	Remote Similarity	NPC94781
0.6455	Remote Similarity	NPC143898
0.6452	Remote Similarity	NPC314946
0.6449	Remote Similarity	NPC109403
0.6449	Remote Similarity	NPC314738
0.6449	Remote Similarity	NPC261012
0.644	Remote Similarity	NPC136878
0.644	Remote Similarity	NPC285122
0.6432	Remote Similarity	NPC272268
0.6429	Remote Similarity	NPC314257
0.6429	Remote Similarity	NPC313582
0.6425	Remote Similarity	NPC306765
0.6425	Remote Similarity	NPC288854
0.6418	Remote Similarity	NPC470735
0.6418	Remote Similarity	NPC329647
0.6409	Remote Similarity	NPC34414
0.6409	Remote Similarity	NPC146647
0.6408	Remote Similarity	NPC298339
0.6404	Remote Similarity	NPC256935
0.6404	Remote Similarity	NPC184518
0.6404	Remote Similarity	NPC310540
0.6404	Remote Similarity	NPC108948
0.6398	Remote Similarity	NPC147418
0.6398	Remote Similarity	NPC245923
0.6393	Remote Similarity	NPC242358
0.6393	Remote Similarity	NPC246693
0.6393	Remote Similarity	NPC110609
0.6389	Remote Similarity	NPC286135
0.6387	Remote Similarity	NPC170055
0.6387	Remote Similarity	NPC471683
0.6381	Remote Similarity	NPC453583
0.6381	Remote Similarity	NPC473300
0.6381	Remote Similarity	NPC475336
0.6378	Remote Similarity	NPC283088
0.6378	Remote Similarity	NPC4331
0.6378	Remote Similarity	NPC96160
0.6374	Remote Similarity	NPC55949
0.6373	Remote Similarity	NPC470479
0.6373	Remote Similarity	NPC112816
0.6368	Remote Similarity	NPC199936
0.6368	Remote Similarity	NPC471682
0.6364	Remote Similarity	NPC230811
0.6359	Remote Similarity	NPC4170
0.6359	Remote Similarity	NPC205918
0.6359	Remote Similarity	NPC171968
0.6359	Remote Similarity	NPC115458
0.6355	Remote Similarity	NPC316412
0.6355	Remote Similarity	NPC315351
0.6355	Remote Similarity	NPC293624
0.6355	Remote Similarity	NPC83019
0.6351	Remote Similarity	NPC33372
0.6351	Remote Similarity	NPC67246
0.635	Remote Similarity	NPC101207
0.6349	Remote Similarity	NPC477275
0.6344	Remote Similarity	NPC474813
0.6344	Remote Similarity	NPC474311
0.6343	Remote Similarity	NPC254045
0.6343	Remote Similarity	NPC151470
0.6343	Remote Similarity	NPC201055
0.6343	Remote Similarity	NPC64576
0.6341	Remote Similarity	NPC474857
0.634	Remote Similarity	NPC477566
0.634	Remote Similarity	NPC477567
0.6339	Remote Similarity	NPC17083
0.6339	Remote Similarity	NPC205992
0.6339	Remote Similarity	NPC244699
0.6337	Remote Similarity	NPC73544
0.6335	Remote Similarity	NPC84568
0.6335	Remote Similarity	NPC79627
0.6335	Remote Similarity	NPC48130
0.6335	Remote Similarity	NPC300684
0.6335	Remote Similarity	NPC218866
0.6332	Remote Similarity	NPC470559
0.6324	Remote Similarity	NPC287604
0.6324	Remote Similarity	NPC472262
0.6324	Remote Similarity	NPC50924
0.6324	Remote Similarity	NPC161964
0.6321	Remote Similarity	NPC477569
0.6316	Remote Similarity	NPC151292
0.6316	Remote Similarity	NPC469520
0.6316	Remote Similarity	NPC257644
0.6316	Remote Similarity	NPC291078
0.6316	Remote Similarity	NPC85310
0.6313	Remote Similarity	NPC472623
0.6313	Remote Similarity	NPC97086
0.6308	Remote Similarity	NPC315520
0.6308	Remote Similarity	NPC204580
0.6305	Remote Similarity	NPC311679
0.6304	Remote Similarity	NPC17843
0.6303	Remote Similarity	NPC191606
0.6303	Remote Similarity	NPC471754
0.6303	Remote Similarity	NPC317882
0.6298	Remote Similarity	NPC132751
0.6296	Remote Similarity	NPC225243
0.6293	Remote Similarity	NPC316461
0.6293	Remote Similarity	NPC277865
0.6288	Remote Similarity	NPC252156
0.6286	Remote Similarity	NPC162694
0.628	Remote Similarity	NPC264922
0.6278	Remote Similarity	NPC103540
0.6277	Remote Similarity	NPC61398
0.6277	Remote Similarity	NPC416
0.6277	Remote Similarity	NPC13715
0.627	Remote Similarity	NPC53896
0.6269	Remote Similarity	NPC472157
0.6269	Remote Similarity	NPC472405
0.6264	Remote Similarity	NPC247250
0.6264	Remote Similarity	NPC767
0.6264	Remote Similarity	NPC237225
0.6264	Remote Similarity	NPC282923
0.6264	Remote Similarity	NPC48248
0.6263	Remote Similarity	NPC68727
0.6262	Remote Similarity	NPC191193
0.6262	Remote Similarity	NPC321072
0.6262	Remote Similarity	NPC215892
0.6262	Remote Similarity	NPC242662
0.6257	Remote Similarity	NPC315275
0.6257	Remote Similarity	NPC155211
0.6257	Remote Similarity	NPC472308
0.6256	Remote Similarity	NPC120171
0.6255	Remote Similarity	NPC328287
0.625	Remote Similarity	NPC15506
0.625	Remote Similarity	NPC10764
0.625	Remote Similarity	NPC477409
0.625	Remote Similarity	NPC477816
0.6244	Remote Similarity	NPC94499
0.6243	Remote Similarity	NPC114620
0.6243	Remote Similarity	NPC96915
0.6243	Remote Similarity	NPC103337
0.6239	Remote Similarity	NPC232533
0.6239	Remote Similarity	NPC243483
0.6239	Remote Similarity	NPC244191
0.6239	Remote Similarity	NPC67346
0.6238	Remote Similarity	NPC245122
0.6238	Remote Similarity	NPC470561
0.6237	Remote Similarity	NPC10842
0.6237	Remote Similarity	NPC12070
0.6233	Remote Similarity	NPC281629
0.6233	Remote Similarity	NPC24228
0.6233	Remote Similarity	NPC471606
0.6233	Remote Similarity	NPC66909
0.6233	Remote Similarity	NPC279665
0.6233	Remote Similarity	NPC208553
0.6233	Remote Similarity	NPC181964
0.6231	Remote Similarity	NPC313299
0.623	Remote Similarity	NPC239136
0.623	Remote Similarity	NPC474300
0.623	Remote Similarity	NPC19631
0.623	Remote Similarity	NPC99731
0.6227	Remote Similarity	NPC80472
0.6226	Remote Similarity	NPC471629
0.6226	Remote Similarity	NPC470103
0.6226	Remote Similarity	NPC70340
0.6226	Remote Similarity	NPC275170
0.6226	Remote Similarity	NPC324251
0.6226	Remote Similarity	NPC206211
0.6226	Remote Similarity	NPC306001
0.6226	Remote Similarity	NPC473400
0.6224	Remote Similarity	NPC48949
0.6223	Remote Similarity	NPC277559
0.6222	Remote Similarity	NPC173978
0.6222	Remote Similarity	NPC234890

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 NPC39528 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	184
0.1-0.2	638
0.2-0.3	1179
0.3-0.4	2492
0.4-0.5	3218
0.5-0.6	1305
0.6-0.7	100
0.7-0.8	11
0.8-0.85	7
0.85-0.9	9
0.9-0.95	2
0.95-1	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4974	Approved
1.0	High Similarity	NPD4975	Approved
0.9777	High Similarity	NPD4386	Approved
0.9777	High Similarity	NPD4387	Approved
0.9719	High Similarity	NPD5544	Approved
0.9448	High Similarity	NPD4914	Approved
0.9091	High Similarity	NPD5029	Approved
0.9091	High Similarity	NPD5027	Approved
0.9091	High Similarity	NPD5031	Approved
0.884	High Similarity	NPD5038	Approved
0.884	High Similarity	NPD5037	Approved
0.8785	High Similarity	NPD5036	Approved
0.8619	High Similarity	NPD4954	Approved
0.8619	High Similarity	NPD4955	Approved
0.8619	High Similarity	NPD36	Approved
0.8619	High Similarity	NPD5028	Approved
0.8619	High Similarity	NPD5026	Approved
0.8619	High Similarity	NPD5034	Approved
0.8564	High Similarity	NPD5030	Phase 2
0.8541	High Similarity	NPD6836	Approved
0.8466	Intermediate Similarity	NPD7282	Approved
0.8351	Intermediate Similarity	NPD5968	Phase 3
0.8216	Intermediate Similarity	NPD5032	Approved
0.799	Intermediate Similarity	NPD5543	Approved
0.799	Intermediate Similarity	NPD4388	Approved
0.7817	Intermediate Similarity	NPD5609	Approved
0.7817	Intermediate Similarity	NPD5608	Approved
0.7806	Intermediate Similarity	NPD4915	Approved
0.7789	Intermediate Similarity	NPD5035	Approved
0.767	Intermediate Similarity	NPD3300	Phase 2
0.75	Intermediate Similarity	NPD6807	Phase 3
0.7343	Intermediate Similarity	NPD7302	Phase 3
0.7343	Intermediate Similarity	NPD7300	Phase 3
0.733	Intermediate Similarity	NPD5033	Approved
0.7143	Intermediate Similarity	NPD5039	Approved
0.7116	Intermediate Similarity	NPD7292	Approved
0.7041	Intermediate Similarity	NPD4956	Approved
0.6954	Remote Similarity	NPD5190	Phase 2
0.6946	Remote Similarity	NPD7283	Approved
0.6931	Remote Similarity	NPD6835	Approved
0.6904	Remote Similarity	NPD4603	Phase 2
0.6881	Remote Similarity	NPD8150	Discontinued
0.6845	Remote Similarity	NPD4363	Phase 3
0.6845	Remote Similarity	NPD4360	Phase 2
0.6812	Remote Similarity	NPD4362	Clinical (unspecified phase)
0.6812	Remote Similarity	NPD4361	Phase 2
0.6651	Remote Similarity	NPD7301	Phase 3
0.6637	Remote Similarity	NPD7907	Approved
0.6606	Remote Similarity	NPD7801	Approved
0.6558	Remote Similarity	NPD8320	Phase 1
0.6558	Remote Similarity	NPD8319	Approved
0.6555	Remote Similarity	NPD5610	Approved
0.6547	Remote Similarity	NPD4665	Approved
0.6547	Remote Similarity	NPD4111	Phase 1
0.6542	Remote Similarity	NPD6823	Phase 2
0.6524	Remote Similarity	NPD6534	Approved
0.6524	Remote Similarity	NPD6535	Approved
0.6507	Remote Similarity	NPD3819	Phase 2
0.6468	Remote Similarity	NPD7701	Phase 2
0.6449	Remote Similarity	NPD6781	Approved
0.6449	Remote Similarity	NPD6779	Approved
0.6449	Remote Similarity	NPD6782	Approved
0.6449	Remote Similarity	NPD6776	Approved
0.6449	Remote Similarity	NPD6780	Approved
0.6449	Remote Similarity	NPD6777	Approved
0.6449	Remote Similarity	NPD6778	Approved
0.6432	Remote Similarity	NPD7700	Phase 2
0.6432	Remote Similarity	NPD7699	Phase 2
0.6429	Remote Similarity	NPD2379	Clinical (unspecified phase)
0.6408	Remote Similarity	NPD3534	Clinical (unspecified phase)
0.6385	Remote Similarity	NPD5195	Discontinued
0.6376	Remote Similarity	NPD7211	Clinical (unspecified phase)
0.6355	Remote Similarity	NPD5196	Approved
0.6355	Remote Similarity	NPD5194	Approved
0.6355	Remote Similarity	NPD5197	Approved
0.6348	Remote Similarity	NPD8058	Clinical (unspecified phase)
0.6348	Remote Similarity	NPD8059	Phase 3
0.6347	Remote Similarity	NPD6973	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD8155	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD3299	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD3452	Approved
0.6343	Remote Similarity	NPD3450	Approved
0.6343	Remote Similarity	NPD2494	Approved
0.6343	Remote Similarity	NPD2493	Approved
0.633	Remote Similarity	NPD4583	Approved
0.633	Remote Similarity	NPD4582	Approved
0.6324	Remote Similarity	NPD6020	Phase 2
0.6313	Remote Similarity	NPD4971	Clinical (unspecified phase)
0.6284	Remote Similarity	NPD4004	Approved
0.6284	Remote Similarity	NPD7697	Approved
0.6284	Remote Similarity	NPD7696	Phase 3
0.6284	Remote Similarity	NPD4002	Approved
0.6284	Remote Similarity	NPD7698	Approved
0.628	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6278	Remote Similarity	NPD1470	Approved
0.6271	Remote Similarity	NPD7048	Phase 3
0.6261	Remote Similarity	NPD7875	Clinical (unspecified phase)
0.6261	Remote Similarity	NPD7874	Approved
0.6256	Remote Similarity	NPD7871	Phase 2
0.6256	Remote Similarity	NPD7870	Phase 2
0.6244	Remote Similarity	NPD6213	Phase 3
0.6244	Remote Similarity	NPD6214	Clinical (unspecified phase)
0.6244	Remote Similarity	NPD6212	Phase 3
0.6239	Remote Similarity	NPD2491	Approved
0.6239	Remote Similarity	NPD3448	Approved
0.6239	Remote Similarity	NPD3057	Approved
0.6236	Remote Similarity	NPD1201	Approved
0.6233	Remote Similarity	NPD2975	Approved
0.6233	Remote Similarity	NPD5676	Approved
0.6233	Remote Similarity	NPD2973	Approved
0.6233	Remote Similarity	NPD8485	Approved
0.6233	Remote Similarity	NPD2974	Approved
0.6225	Remote Similarity	NPD3446	Phase 1
0.6221	Remote Similarity	NPD4580	Approved
0.6221	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6218	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6211	Remote Similarity	NPD7293	Approved
0.6186	Remote Similarity	NPD3364	Phase 3
0.6186	Remote Similarity	NPD4931	Phase 2
0.6179	Remote Similarity	NPD8361	Approved
0.6179	Remote Similarity	NPD8360	Approved
0.6168	Remote Similarity	NPD4466	Phase 1
0.6164	Remote Similarity	NPD3533	Approved
0.6164	Remote Similarity	NPD2972	Approved
0.615	Remote Similarity	NPD2488	Approved
0.615	Remote Similarity	NPD3808	Clinical (unspecified phase)
0.615	Remote Similarity	NPD2490	Approved
0.6147	Remote Similarity	NPD8486	Clinical (unspecified phase)
0.6147	Remote Similarity	NPD5619	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD4452	Approved
0.6129	Remote Similarity	NPD4453	Approved
0.6124	Remote Similarity	NPD3936	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD1972	Approved
0.6122	Remote Similarity	NPD1969	Clinical (unspecified phase)
0.6122	Remote Similarity	NPD1973	Approved
0.6114	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6109	Remote Similarity	NPD4040	Phase 1
0.6108	Remote Similarity	NPD3286	Discontinued
0.6105	Remote Similarity	NPD4725	Approved
0.6105	Remote Similarity	NPD4721	Approved
0.6105	Remote Similarity	NPD4726	Approved
0.6103	Remote Similarity	NPD8435	Approved
0.6101	Remote Similarity	NPD8285	Discontinued
0.6101	Remote Similarity	NPD7565	Approved
0.6098	Remote Similarity	NPD5822	Clinical (unspecified phase)
0.6089	Remote Similarity	NPD7783	Phase 2
0.6089	Remote Similarity	NPD7782	Clinical (unspecified phase)
0.6087	Remote Similarity	NPD5095	Phase 3
0.6087	Remote Similarity	NPD3933	Discontinued
0.6087	Remote Similarity	NPD5096	Phase 3
0.6082	Remote Similarity	NPD7390	Discontinued
0.608	Remote Similarity	NPD6844	Discontinued
0.6079	Remote Similarity	NPD7930	Approved
0.6073	Remote Similarity	NPD4257	Approved
0.6073	Remote Similarity	NPD4256	Phase 2
0.6063	Remote Similarity	NPD7435	Discontinued
0.6062	Remote Similarity	NPD3973	Approved
0.6049	Remote Similarity	NPD5137	Approved
0.6034	Remote Similarity	NPD6997	Phase 2
0.6033	Remote Similarity	NPD7162	Approved
0.6026	Remote Similarity	NPD8404	Phase 2
0.6022	Remote Similarity	NPD4878	Approved
0.602	Remote Similarity	NPD4874	Phase 2
0.6019	Remote Similarity	NPD6894	Phase 1
0.601	Remote Similarity	NPD3400	Discontinued
0.601	Remote Similarity	NPD2651	Approved
0.601	Remote Similarity	NPD2649	Approved
0.6009	Remote Similarity	NPD7542	Phase 3
0.6	Remote Similarity	NPD1509	Clinical (unspecified phase)
0.6	Remote Similarity	NPD651	Clinical (unspecified phase)
0.6	Remote Similarity	NPD4107	Approved
0.6	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6	Remote Similarity	NPD2421	Approved
0.6	Remote Similarity	NPD8151	Discontinued
0.6	Remote Similarity	NPD2420	Approved
0.6	Remote Similarity	NPD7029	Discontinued
0.6	Remote Similarity	NPD8368	Discontinued
0.5991	Remote Similarity	NPD8407	Phase 2
0.5989	Remote Similarity	NPD1755	Approved
0.5983	Remote Similarity	NPD7047	Phase 3
0.5982	Remote Similarity	NPD4420	Approved
0.5981	Remote Similarity	NPD7906	Approved
0.5981	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.5972	Remote Similarity	NPD5937	Approved
0.5971	Remote Similarity	NPD3975	Discontinued
0.597	Remote Similarity	NPD7460	Discontinued
0.5968	Remote Similarity	NPD2372	Approved
0.5957	Remote Similarity	NPD8491	Approved
0.5953	Remote Similarity	NPD5928	Phase 1
0.5953	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD7959	Clinical (unspecified phase)
0.5952	Remote Similarity	NPD3823	Discontinued
0.5946	Remote Similarity	NPD5006	Approved
0.5946	Remote Similarity	NPD5005	Approved
0.5942	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.5942	Remote Similarity	NPD2403	Approved
0.5935	Remote Similarity	NPD3857	Clinical (unspecified phase)
0.5935	Remote Similarity	NPD8424	Clinical (unspecified phase)
0.5933	Remote Similarity	NPD6042	Phase 2
0.5933	Remote Similarity	NPD42	Phase 2

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