NPASS Natural Product

Natural Product: NPC97577

Natural Product ID:	NPC97577
Common Name:	Lovastatin
IUPAC Name:	[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
Synonyms:	Altoprev; Lovastatin; Mevacor; Mevinacor; Mevinacor 10; Mevinacor 40; Mevinolin; MK-803
Molecular Formula:	C24H36O5
Standard InCHIKey:	PCZOHLXUXFIOCF-BXMDZJJMSA-N
Standard InCHI:	InChI=1S/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
Canonical SMILES:	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000088;BGC0000089 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO23448	Vinegar	NA	NA	NA				TCMID*

Biological Activity

Activity Type	# Activity
AC50	8
ED50	1
GI50	58
IC50	76
Kd	1
Ki	16
LD50	1
Others	97
Potency	183

Activity Type	# Activity
Cell Line	97
Individual Protein	143
Organism	49
Others	150
Protein Complex	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	37	nM	1527791
NPT4124	Cell Line	HES		IC50	=	13	nM	1527791
NPT2	Others	Unspecified		Ratio	=	1	nM	2769677
NPT2	Others	Unspecified		Ratio	=	1.2	nM	2769677
NPT2	Others	Unspecified		Ratio	=	1.3	nM	2769677
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	27	nM	2231596
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	32	nM	2231596
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	400	nM	8246237
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	79	nM	8246237
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	3	nM	8246234
NPT2519	Individual Protein	HMG-CoA reductase	Mus musculus	IC50	=	27	nM	10.1016/S0960-894X(00)80623-X
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	32	nM	10.1016/S0960-894X(00)80623-X
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	39	nM	10.1016/S0960-894X(00)80623-X
NPT2	Others	Unspecified		Ratio	=	1.2		10.1016/S0960-894X(00)80623-X
NPT3964	Protein Complex	Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2	Homo sapiens	IC50	=	3780	nM	15109637
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	8	nM	2153213
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	0.05	nM	2153213
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	14	%	2153213
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	25	%	2153213
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	-18	%	2153213
NPT1016	Organism	Canis familiaris	Canis lupus familiaris	Activity	=	2	%	2153213
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	11	nM	10.1016/S0960-894X(01)81069-6
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	IC25	=	0.23	nM	7932551
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	IC50	>	250000	nM	7932551
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	IC75	>>	0.25	nM	7932551
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	7	nM	7932551
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	29	nM	7932551
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	0.2	%	8765518
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	8	nM	1656041
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	50	nM	1656041
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	530	nM	10.1016/S0960-894X(97)00065-6
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	0.38	mg/kg	10.1016/S0960-894X(97)00065-6
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	8	nM	2296036
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	50	nM	2296036
NPT4125	Protein Complex	Protein farnesyltransferase	Mus musculus	Inhibition	>	90	%	8145221
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	64	%	1597859
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	20	nM	1597859
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	IC50	=	25	nM	1992138
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	IC50	=	28	nM	1992138
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	72	%	1992138
NPT463	Individual Protein	HMG-CoA reductase	Rattus norvegicus	Ratio	=	2.2		15454225
NPT2	Others	Unspecified		Activity	=	53	%	17555307
NPT2	Others	Unspecified		Activity	=	10	%	17555307
NPT2	Others	Unspecified		Activity	=	37	%	17555307
NPT2	Others	Unspecified		Activity	=	0.3	%	17555307
NPT4126	Individual Protein	Acyl-CoA:cholesterol acyltransferase	Oryctolagus cuniculus	IC50	=	16800	nM	17275297
NPT2217	Individual Protein	Cytochrome P450 51	Homo sapiens	IC50	>	200000	nM	17194716
NPT660	Cell Line	SW480	Homo sapiens	IC50	=	7100	nM	17472962
NPT2	Others	Unspecified		IC50	=	25300	nM	17472962
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	46800	nM	17472962
NPT660	Cell Line	SW480	Homo sapiens	Activity	=	60	%	17472962
NPT660	Cell Line	SW480	Homo sapiens	Activity	=	24.2	%	17472962
NPT660	Cell Line	SW480	Homo sapiens	Activity	=	20.7	%	17472962
NPT3836	Individual Protein	Intercellular adhesion molecule-1	Homo sapiens	Inhibition	=	61.4	%	18672369
NPT3836	Individual Protein	Intercellular adhesion molecule-1	Homo sapiens	Inhibition	=	37.7	%	18672369
NPT3836	Individual Protein	Intercellular adhesion molecule-1	Homo sapiens	IC50	=	8	ug/ml	18672369
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	200000	nM	17502414
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Ki	=	0.6	nM	10.1021/np50061a020
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	2	nM	10.1021/np50061a020
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	1.6	mg/dl	18595719
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	36.21	mg/dl	18595719
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	17.35	mg/dl	18595719
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	31.98	mg/dl	18595719
NPT2	Others	Unspecified		Activity	=	20.9	%	19524435
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	6.59	%	20088515
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	6.64	%	20088515
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	6.22	%	20088515
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	7.44	%	20088515
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.046	g/cm2	20088515
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.095	g/cm2	20088515
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.07	g/cm2	20088515
NPT2	Others	Unspecified		Activity	=	20.9	%	20088515
NPT306	Cell Line	PC-3	Homo sapiens	FC	=	0.25		16680159
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	-29	%	20932744
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	-9	%	20932744
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	3	%	20932744
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	12	%	20932744
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	5623.4	nM	PubChem BioAssay data set
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT2800	Individual Protein	Bcl-2-related protein A1	Mus musculus	IC50	>	100000	nM	PubChem BioAssay data set
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	79432.8	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT210	Individual Protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT791	Individual Protein	Cruzipain	Trypanosoma cruzi	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	19952.6	nM	PubChem BioAssay data set
NPT211	Individual Protein	Hypoxia-inducible factor 1 alpha	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	44668.4	nM	PubChem BioAssay data set
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	63095.7	nM	PubChem BioAssay data set
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	15811.4	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	7079.5	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	7.9	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	7943.3	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	10000	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		23109.3	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		39810.7	nM	PubChem BioAssay data set
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Ki	=	116250	nM	21550257
NPT2	Others	Unspecified		Ki	=	130000	nM	21550257
NPT2	Others	Unspecified		Ki	=	320000	nM	21550257
NPT2	Others	Unspecified		Ki	=	530000	nM	21550257
NPT2	Others	Unspecified		Ki	=	180000	nM	21550257
NPT2	Others	Unspecified		Ratio Ki	=	20		21550257
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	20100	nM	21872367
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	-89.97	%	21872367
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	-80.65	%	21872367
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	-65.32	%	21872367
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	-48.74	%	21872367
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	-36.18	%	21872367
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	-26.98	%	21872367
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Ratio	=	12		21872367
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	35	%	21872367
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	9	%	21872367
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	29	%	21872367
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		14715.7	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		9285	nM	PubChem BioAssay data set
NPT98	Individual Protein	HERG	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		891.3	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency		13115.4	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		15848.9	nM	PubChem BioAssay data set
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency		2511.9	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		22387.2	nM	PubChem BioAssay data set
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency		56234.1	nM	PubChem BioAssay data set
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT216	Individual Protein	Adenosine A1 receptor	Homo sapiens	IC50	=	26720	nM	DrugMatrix in vitro pharmacology data
NPT216	Individual Protein	Adenosine A1 receptor	Homo sapiens	Ki	=	15586	nM	DrugMatrix in vitro pharmacology data
NPT228	Individual Protein	Norepinephrine transporter	Homo sapiens	IC50	=	8753	nM	DrugMatrix in vitro pharmacology data
NPT228	Individual Protein	Norepinephrine transporter	Homo sapiens	Ki	=	8680	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		IC50	=	6318	nM	DrugMatrix in vitro pharmacology data
NPT2	Others	Unspecified		Ki	=	6142	nM	DrugMatrix in vitro pharmacology data
NPT246	Individual Protein	Dopamine transporter	Homo sapiens	IC50	=	10104	nM	DrugMatrix in vitro pharmacology data
NPT246	Individual Protein	Dopamine transporter	Homo sapiens	Ki	=	8028	nM	DrugMatrix in vitro pharmacology data
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	20	nM	DrugMatrix in vitro pharmacology data
NPT298	Individual Protein	Neurokinin 2 receptor	Homo sapiens	IC50	=	28224	nM	DrugMatrix in vitro pharmacology data
NPT298	Individual Protein	Neurokinin 2 receptor	Homo sapiens	Ki	=	9408	nM	DrugMatrix in vitro pharmacology data
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	30164	nM	DrugMatrix in vitro pharmacology data
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Ki	=	20110	nM	DrugMatrix in vitro pharmacology data
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	29	%	21983443
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	9	%	21983443
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	3	%	21983443
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	11	%	21983443
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Activity	=	12	%	21983443
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	27.5	%	21983443
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	46.7	%	21983443
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	69.1	%	21983443
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	77.3	%	21983443
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	Inhibition	=	84.4	%	21983443
NPT368	Cell Line	SN12C	Homo sapiens	GI50		1710.02	nM	PubChem BioAssay data set
NPT369	Cell Line	ACHN	Homo sapiens	GI50		1761.98	nM	PubChem BioAssay data set
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50		1016.25	nM	PubChem BioAssay data set
NPT372	Cell Line	HOP-92	Homo sapiens	GI50		30.83	nM	PubChem BioAssay data set
NPT371	Cell Line	UO-31	Homo sapiens	GI50		6266.14	nM	PubChem BioAssay data set
NPT116	Cell Line	HL-60	Homo sapiens	GI50		8830.8	nM	PubChem BioAssay data set
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50		6698.85	nM	PubChem BioAssay data set
NPT374	Cell Line	SF-539	Homo sapiens	GI50		17179.08	nM	PubChem BioAssay data set
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT111	Cell Line	K562	Homo sapiens	GI50		19543.39	nM	PubChem BioAssay data set
NPT376	Cell Line	A498	Homo sapiens	GI50		1205.04	nM	PubChem BioAssay data set
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50		26791.68	nM	PubChem BioAssay data set
NPT379	Cell Line	HOP-62	Homo sapiens	GI50		13091.82	nM	PubChem BioAssay data set
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50		7834.3	nM	PubChem BioAssay data set
NPT380	Cell Line	U-251	Homo sapiens	GI50		549.54	nM	PubChem BioAssay data set
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT572	Cell Line	DMS-273	Homo sapiens	GI50		8689.6	nM	PubChem BioAssay data set
NPT385	Cell Line	SR	Homo sapiens	GI50		2113.49	nM	PubChem BioAssay data set
NPT384	Cell Line	TK-10	Homo sapiens	GI50		16218.1	nM	PubChem BioAssay data set
NPT573	Cell Line	M19-MEL	Homo sapiens	GI50		2421.03	nM	PubChem BioAssay data set
NPT323	Cell Line	SW-620	Homo sapiens	GI50		7362.07	nM	PubChem BioAssay data set
NPT386	Cell Line	KM12	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT387	Cell Line	M14	Homo sapiens	GI50		12302.69	nM	PubChem BioAssay data set
NPT574	Cell Line	XF498	Homo sapiens	GI50		9246.98	nM	PubChem BioAssay data set
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50		1577.61	nM	PubChem BioAssay data set
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50		13243.42	nM	PubChem BioAssay data set
NPT575	Cell Line	KM-20L2	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50		15135.61	nM	PubChem BioAssay data set
NPT81	Cell Line	A549	Homo sapiens	GI50		21232.44	nM	PubChem BioAssay data set
NPT392	Cell Line	SNB-75	Homo sapiens	GI50		2735.27	nM	PubChem BioAssay data set
NPT393	Cell Line	HCT-116	Homo sapiens	GI50		2999.16	nM	PubChem BioAssay data set
NPT148	Cell Line	HCT-15	Homo sapiens	GI50		3118.89	nM	PubChem BioAssay data set
NPT394	Cell Line	EKVX	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT395	Cell Line	SF-268	Homo sapiens	GI50		12246.16	nM	PubChem BioAssay data set
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50		11803.21	nM	PubChem BioAssay data set
NPT731	Cell Line	LXFL 529	Homo sapiens	GI50		7762.47	nM	PubChem BioAssay data set
NPT576	Cell Line	DMS-114	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50		18030.18	nM	PubChem BioAssay data set
NPT398	Cell Line	UACC-62	Homo sapiens	GI50		1531.09	nM	PubChem BioAssay data set
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50		1166.81	nM	PubChem BioAssay data set
NPT399	Cell Line	SF-295	Homo sapiens	GI50		1158.78	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	=	1620	nM	PubChem BioAssay data set
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50		5956.62	nM	PubChem BioAssay data set
NPT401	Cell Line	786-0	Homo sapiens	GI50		9772.37	nM	PubChem BioAssay data set
NPT577	Cell Line	RXF 631	Homo sapiens	GI50		2546.83	nM	PubChem BioAssay data set
NPT578	Cell Line	SNB-78	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT403	Cell Line	UACC-257	Homo sapiens	GI50		19952.62	nM	PubChem BioAssay data set
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50		18365.38	nM	PubChem BioAssay data set
NPT579	Cell Line	DLD-1	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50	=	4740	nM	PubChem BioAssay data set
NPT139	Cell Line	HT-29	Homo sapiens	GI50		11641.26	nM	PubChem BioAssay data set
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50		11857.69	nM	PubChem BioAssay data set
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		50118.7	nM	PubChem BioAssay data set
NPT406	Cell Line	RXF 393	Homo sapiens	GI50		2517.68	nM	PubChem BioAssay data set
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50		25003.45	nM	PubChem BioAssay data set
NPT407	Cell Line	COLO 205	Homo sapiens	GI50		5727.96	nM	PubChem BioAssay data set
NPT732	Cell Line	HOP-18	Homo sapiens	GI50		29991.63	nM	PubChem BioAssay data set
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Activity	=	40	%	15716364
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	65	%	10213372
NPT1733	Individual Protein	Solute carrier organic anion transporter family member 1A2	Homo sapiens	Inhibition	=	95	%	10421612
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	10000	nM	15616150
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	114400	nM	11716514
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	26000	nM	11474784
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	IC50	=	28000	nM	15616150
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	32700	nM	11716514
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	IC50	=	67000	nM	11474784
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		730.8	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		16788.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		74978	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11220.2	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		18.8	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		1000	nM	PubChem BioAssay data set
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency		44668.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		74978	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		4730.8	nM	PubChem BioAssay data set
NPT622	Individual Protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	=	-17.9	%	22541068
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	21.3	%	22541068
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	66.5	%	22541068
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	2.56	nmol/L	10.1007/s00044-011-9651-z
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	1.85	nmol/L	10.1007/s00044-011-9651-z
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	1.62	nmol/L	10.1007/s00044-011-9651-z
NPT419	Organism	Oryctolagus cuniculus	Oryctolagus cuniculus	Activity	=	0.78	nmol/L	10.1007/s00044-011-9651-z
NPT32	Organism	Mus musculus	Mus musculus	LD50	>	1000	mg/kg	10.1007/s00044-011-9651-z
NPT2519	Individual Protein	HMG-CoA reductase	Mus musculus	Inhibition	=	20.2	%	10.1007/s00044-011-9651-z
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Ki	=	2700	nM	10.1007/s00044-005-0140-0
NPT67	Individual Protein	Cholinesterase	Equus caballus	Ki	=	1100	nM	10.1007/s00044-005-0140-0
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Ki	=	251188.64	nM	10.1007/s00044-005-0140-0
NPT67	Individual Protein	Cholinesterase	Equus caballus	Ki	=	5011.87	nM	10.1007/s00044-005-0140-0
NPT2536	Individual Protein	Leukocyte adhesion glycoprotein LFA-1 alpha	Homo sapiens	Kd	=	12900	nM	23339734
NPT2	Others	Unspecified		Ratio IC50	=	2		23570542
NPT2	Others	Unspecified		Ratio IC50	=	3.1		23570542
NPT1891	Cell Line	Hs68	Homo sapiens	IC50	=	23200	nM	23570542
NPT1893	Cell Line	MEF	Mus musculus	IC50	=	35000	nM	23570542
NPT81	Cell Line	A549	Homo sapiens	IC50	=	11400	nM	23570542
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	19800	nM	23570542
NPT692	Individual Protein	Histone deacetylase 6	Homo sapiens	IC50	=	16285	nM	23570542
NPT685	Individual Protein	Histone deacetylase 2	Homo sapiens	IC50	=	25933	nM	23570542
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	=	11911	nM	23570542
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	29.5	nM	23570542
NPT2	Others	Unspecified		Potency		29092.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		20596.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5804.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11885.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		25929	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11582.1	nM	PubChem BioAssay data set
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		18356.4	nM	PubChem BioAssay data set
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency		7307.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13335.9	nM	PubChem BioAssay data set
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	100.71	%	23571415
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	87.54	%	23571415
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	11.2	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	4.6	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	84.2	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	10.8	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	4.9	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	84.3	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	7.8	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	2.5	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	89.7	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	6.3	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	9.8	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	83.9	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	9	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	16.3	%	24556504
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	74.7	%	24556504
NPT2	Others	Unspecified		Potency		21117.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1976.4	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		2488.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		87561.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		7723.6	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		3378	nM	PubChem BioAssay data set
NPT161	Individual Protein	Rap guanine nucleotide exchange factor 4	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		37575.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		62498.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		557	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54678.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		78039.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		38709.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5353.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24881	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10909.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76567.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		31622.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		61989	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18833.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3757.5	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		13615.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		60819.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		78039.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27689.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		54205.8	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		21130	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		7497.8	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		1569.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48310.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		2683.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		31323.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4771.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27404.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14960.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16930.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		24424.2	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		62498.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		70124.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43433	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		10583.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21313.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		39433.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48732.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		23914.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		535.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		391.1	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency		54678.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1495.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11875.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2768.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		68241	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27167.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		53.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		682.4	nM	PubChem BioAssay data set
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		25118.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		69552.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		34859	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		108154.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		118.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		11883.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5524.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		136.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Activity	=	20.9	%	25874339
NPT1463	Individual Protein	Cytochrome P450 2J2	Homo sapiens	Activity	=	37.7	%	22328583
NPT1463	Individual Protein	Cytochrome P450 2J2	Homo sapiens	Activity	=	13.6	%	22328583
NPT2	Others	Unspecified		AC50		17790	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		55247.7	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		26832.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		7723.6	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		62498.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		631	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		44245.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		39810.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		213.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8828.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50		10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		55701.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6682.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		982.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		1213.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		15410.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13991.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8412.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		13615.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50		3265.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50		40000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		15848.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		IC50		32895	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		AC50		7079.5	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	8300	nM	26169125
NPT253	Individual Protein	HMG-CoA reductase	Homo sapiens	IC50	=	29.5	nM	Patent: US9115116 B2
NPT684	Individual Protein	Histone deacetylase 1	Homo sapiens	IC50	=	11911	nM	Patent: US9115116 B2
NPT685	Individual Protein	Histone deacetylase 2	Homo sapiens	IC50	=	25933	nM	Patent: US9115116 B2
NPT692	Individual Protein	Histone deacetylase 6	Homo sapiens	IC50	=	16285	nM	Patent: US9115116 B2

Similar Natural Products 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 NPC97577 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	115
0.1-0.2	564
0.2-0.3	2401
0.3-0.4	4957
0.4-0.5	11381
0.5-0.6	5354
0.6-0.7	5056
0.7-0.8	1051
0.8-0.85	6
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.9765	High Similarity	NPC36491
0.9529	High Similarity	NPC256902
0.9529	High Similarity	NPC118193
0.8736	High Similarity	NPC475753
0.8427	Intermediate Similarity	NPC86005
0.8202	Intermediate Similarity	NPC76333
0.8085	Intermediate Similarity	NPC80365
0.8046	Intermediate Similarity	NPC103634
0.8022	Intermediate Similarity	NPC477959
0.8021	Intermediate Similarity	NPC21728
0.7955	Intermediate Similarity	NPC14044
0.7955	Intermediate Similarity	NPC172309
0.7955	Intermediate Similarity	NPC117960
0.7952	Intermediate Similarity	NPC320119
0.7931	Intermediate Similarity	NPC158565
0.7917	Intermediate Similarity	NPC120708
0.7912	Intermediate Similarity	NPC476982
0.7912	Intermediate Similarity	NPC262085
0.7912	Intermediate Similarity	NPC116575
0.7872	Intermediate Similarity	NPC301244
0.7865	Intermediate Similarity	NPC73882
0.7849	Intermediate Similarity	NPC471342
0.7849	Intermediate Similarity	NPC469866
0.7835	Intermediate Similarity	NPC475438
0.7812	Intermediate Similarity	NPC195715
0.7791	Intermediate Similarity	NPC469514
0.7791	Intermediate Similarity	NPC239127
0.7778	Intermediate Similarity	NPC469657
0.7778	Intermediate Similarity	NPC244456
0.7778	Intermediate Similarity	NPC476983
0.7766	Intermediate Similarity	NPC313670
0.7753	Intermediate Similarity	NPC476988
0.7742	Intermediate Similarity	NPC24816
0.7732	Intermediate Similarity	NPC195645
0.7732	Intermediate Similarity	NPC165332
0.7732	Intermediate Similarity	NPC471153
0.7732	Intermediate Similarity	NPC469528
0.7732	Intermediate Similarity	NPC469369
0.7732	Intermediate Similarity	NPC180722
0.7727	Intermediate Similarity	NPC100906
0.7723	Intermediate Similarity	NPC213366
0.7717	Intermediate Similarity	NPC325594
0.7717	Intermediate Similarity	NPC476104
0.7717	Intermediate Similarity	NPC73038
0.7708	Intermediate Similarity	NPC474529
0.7708	Intermediate Similarity	NPC78580
0.7708	Intermediate Similarity	NPC23621
0.7708	Intermediate Similarity	NPC184006
0.77	Intermediate Similarity	NPC473163
0.77	Intermediate Similarity	NPC475558
0.77	Intermediate Similarity	NPC473788
0.7684	Intermediate Similarity	NPC155120
0.7684	Intermediate Similarity	NPC324341
0.7684	Intermediate Similarity	NPC966
0.7684	Intermediate Similarity	NPC471588
0.7684	Intermediate Similarity	NPC26888
0.7684	Intermediate Similarity	NPC6255
0.7684	Intermediate Similarity	NPC228784
0.7684	Intermediate Similarity	NPC288833
0.7684	Intermediate Similarity	NPC282616
0.7674	Intermediate Similarity	NPC255060
0.7664	Intermediate Similarity	NPC476963
0.766	Intermediate Similarity	NPC474700
0.766	Intermediate Similarity	NPC77168
0.766	Intermediate Similarity	NPC84271
0.766	Intermediate Similarity	NPC212598
0.766	Intermediate Similarity	NPC102414
0.7634	Intermediate Similarity	NPC298904
0.7634	Intermediate Similarity	NPC477926
0.7629	Intermediate Similarity	NPC23241
0.7629	Intermediate Similarity	NPC317586
0.7629	Intermediate Similarity	NPC470016
0.7629	Intermediate Similarity	NPC134067
0.7629	Intermediate Similarity	NPC263347
0.7629	Intermediate Similarity	NPC88310
0.7624	Intermediate Similarity	NPC90177
0.7614	Intermediate Similarity	NPC4827
0.7614	Intermediate Similarity	NPC127526
0.7614	Intermediate Similarity	NPC121200
0.7609	Intermediate Similarity	NPC474369
0.7609	Intermediate Similarity	NPC471344
0.7604	Intermediate Similarity	NPC86368
0.7593	Intermediate Similarity	NPC476959
0.7582	Intermediate Similarity	NPC476100
0.7582	Intermediate Similarity	NPC312480
0.7579	Intermediate Similarity	NPC111585
0.7579	Intermediate Similarity	NPC474728
0.7579	Intermediate Similarity	NPC172361
0.7579	Intermediate Similarity	NPC46281
0.7579	Intermediate Similarity	NPC148414
0.7579	Intermediate Similarity	NPC175628
0.7579	Intermediate Similarity	NPC111110
0.7579	Intermediate Similarity	NPC20388
0.7579	Intermediate Similarity	NPC470589
0.7579	Intermediate Similarity	NPC86372
0.7579	Intermediate Similarity	NPC126369
0.7576	Intermediate Similarity	NPC58942
0.7576	Intermediate Similarity	NPC164349
0.7576	Intermediate Similarity	NPC260149
0.7576	Intermediate Similarity	NPC471717
0.7576	Intermediate Similarity	NPC477813
0.757	Intermediate Similarity	NPC473898
0.7558	Intermediate Similarity	NPC330016
0.7558	Intermediate Similarity	NPC476649
0.7556	Intermediate Similarity	NPC327002
0.7556	Intermediate Similarity	NPC14151
0.7556	Intermediate Similarity	NPC142163
0.7556	Intermediate Similarity	NPC473420
0.7553	Intermediate Similarity	NPC474511
0.7553	Intermediate Similarity	NPC242864
0.7553	Intermediate Similarity	NPC1753
0.7551	Intermediate Similarity	NPC173272
0.7551	Intermediate Similarity	NPC9487
0.7551	Intermediate Similarity	NPC476327
0.7551	Intermediate Similarity	NPC476318
0.7551	Intermediate Similarity	NPC98874
0.7551	Intermediate Similarity	NPC132824
0.7551	Intermediate Similarity	NPC88847
0.7551	Intermediate Similarity	NPC269492
0.7549	Intermediate Similarity	NPC96268
0.7549	Intermediate Similarity	NPC239162
0.7549	Intermediate Similarity	NPC475036
0.7528	Intermediate Similarity	NPC82488
0.7528	Intermediate Similarity	NPC308545
0.7528	Intermediate Similarity	NPC327674
0.7527	Intermediate Similarity	NPC82979
0.7526	Intermediate Similarity	NPC222047
0.7526	Intermediate Similarity	NPC240617
0.7526	Intermediate Similarity	NPC470957
0.7526	Intermediate Similarity	NPC470958
0.7526	Intermediate Similarity	NPC209868
0.7526	Intermediate Similarity	NPC469406
0.7526	Intermediate Similarity	NPC166906
0.75	Intermediate Similarity	NPC297265
0.75	Intermediate Similarity	NPC471343
0.75	Intermediate Similarity	NPC281296
0.75	Intermediate Similarity	NPC60755
0.75	Intermediate Similarity	NPC77099
0.75	Intermediate Similarity	NPC35751
0.75	Intermediate Similarity	NPC474012
0.75	Intermediate Similarity	NPC470590
0.75	Intermediate Similarity	NPC472972
0.75	Intermediate Similarity	NPC475156
0.75	Intermediate Similarity	NPC285184
0.75	Intermediate Similarity	NPC476299
0.75	Intermediate Similarity	NPC469867
0.75	Intermediate Similarity	NPC220155
0.75	Intermediate Similarity	NPC89171
0.75	Intermediate Similarity	NPC9868
0.75	Intermediate Similarity	NPC295799
0.75	Intermediate Similarity	NPC473576
0.75	Intermediate Similarity	NPC476802
0.7475	Intermediate Similarity	NPC473456
0.7475	Intermediate Similarity	NPC26413
0.7475	Intermediate Similarity	NPC285513
0.7475	Intermediate Similarity	NPC254496
0.7475	Intermediate Similarity	NPC158347
0.7475	Intermediate Similarity	NPC89225
0.7474	Intermediate Similarity	NPC143232
0.7474	Intermediate Similarity	NPC270768
0.7474	Intermediate Similarity	NPC234346
0.7474	Intermediate Similarity	NPC59263
0.7474	Intermediate Similarity	NPC61543
0.7474	Intermediate Similarity	NPC475921
0.7474	Intermediate Similarity	NPC161751
0.7474	Intermediate Similarity	NPC121798
0.7474	Intermediate Similarity	NPC263393
0.7474	Intermediate Similarity	NPC474686
0.7474	Intermediate Similarity	NPC127689
0.7474	Intermediate Similarity	NPC474570
0.7474	Intermediate Similarity	NPC225585
0.7474	Intermediate Similarity	NPC474704
0.7474	Intermediate Similarity	NPC130520
0.7474	Intermediate Similarity	NPC470588
0.7474	Intermediate Similarity	NPC198664
0.7474	Intermediate Similarity	NPC474889
0.7474	Intermediate Similarity	NPC95246
0.7474	Intermediate Similarity	NPC274330
0.7474	Intermediate Similarity	NPC474972
0.7474	Intermediate Similarity	NPC293048
0.7473	Intermediate Similarity	NPC15910
0.7473	Intermediate Similarity	NPC474979
0.7453	Intermediate Similarity	NPC474315
0.7451	Intermediate Similarity	NPC159442
0.7449	Intermediate Similarity	NPC473240
0.7449	Intermediate Similarity	NPC148523
0.7449	Intermediate Similarity	NPC266899
0.7449	Intermediate Similarity	NPC469599
0.7449	Intermediate Similarity	NPC45324
0.7449	Intermediate Similarity	NPC48330
0.7449	Intermediate Similarity	NPC209355
0.7449	Intermediate Similarity	NPC222845
0.7449	Intermediate Similarity	NPC32118
0.7449	Intermediate Similarity	NPC162001
0.7447	Intermediate Similarity	NPC187376
0.7447	Intermediate Similarity	NPC158141
0.7447	Intermediate Similarity	NPC159046
0.7447	Intermediate Similarity	NPC96496
0.7447	Intermediate Similarity	NPC71507
0.7447	Intermediate Similarity	NPC233836

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC97577 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	129
0.1-0.2	879
0.2-0.3	3285
0.3-0.4	2988
0.4-0.5	1210
0.5-0.6	370
0.6-0.7	264
0.7-0.8	31
0.8-0.85	0
0.85-0.9	0
0.9-0.95	2
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD5764	Clinical (unspecified phase)
1.0	High Similarity	NPD6101	Approved
0.9765	High Similarity	NPD6411	Approved
0.9205	High Similarity	NPD5779	Approved
0.9205	High Similarity	NPD5778	Approved
0.7732	Intermediate Similarity	NPD7839	Suspended
0.7684	Intermediate Similarity	NPD7983	Approved
0.7473	Intermediate Similarity	NPD6435	Approved
0.7363	Intermediate Similarity	NPD5369	Approved
0.734	Intermediate Similarity	NPD5786	Approved
0.732	Intermediate Similarity	NPD7637	Suspended
0.7253	Intermediate Similarity	NPD5368	Approved
0.7245	Intermediate Similarity	NPD6399	Phase 3
0.7204	Intermediate Similarity	NPD7154	Phase 3
0.7172	Intermediate Similarity	NPD7748	Approved
0.717	Intermediate Similarity	NPD6881	Approved
0.717	Intermediate Similarity	NPD6899	Approved
0.7143	Intermediate Similarity	NPD6402	Approved
0.7143	Intermediate Similarity	NPD7128	Approved
0.7143	Intermediate Similarity	NPD7515	Phase 2
0.7143	Intermediate Similarity	NPD5739	Approved
0.7143	Intermediate Similarity	NPD6675	Approved
0.71	Intermediate Similarity	NPD1698	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD4269	Approved
0.7097	Intermediate Similarity	NPD4270	Approved
0.7075	Intermediate Similarity	NPD5697	Approved
0.7065	Intermediate Similarity	NPD8259	Clinical (unspecified phase)
0.7037	Intermediate Similarity	NPD6883	Approved
0.7037	Intermediate Similarity	NPD7290	Approved
0.7037	Intermediate Similarity	NPD7102	Approved
0.7021	Intermediate Similarity	NPD5362	Discontinued
0.7018	Intermediate Similarity	NPD8517	Approved
0.7018	Intermediate Similarity	NPD8515	Approved
0.7018	Intermediate Similarity	NPD8513	Phase 3
0.7018	Intermediate Similarity	NPD8516	Approved
0.7009	Intermediate Similarity	NPD7320	Approved
0.6979	Remote Similarity	NPD5279	Phase 3
0.6979	Remote Similarity	NPD6422	Discontinued
0.6972	Remote Similarity	NPD8130	Phase 1
0.6972	Remote Similarity	NPD6617	Approved
0.6972	Remote Similarity	NPD6869	Approved
0.6972	Remote Similarity	NPD6649	Approved
0.6972	Remote Similarity	NPD6847	Approved
0.6972	Remote Similarity	NPD6650	Approved
0.697	Remote Similarity	NPD6079	Approved
0.6961	Remote Similarity	NPD6083	Phase 2
0.6961	Remote Similarity	NPD7902	Approved
0.6961	Remote Similarity	NPD6084	Phase 2
0.6947	Remote Similarity	NPD4786	Approved
0.6944	Remote Similarity	NPD6373	Approved
0.6944	Remote Similarity	NPD6372	Approved
0.6944	Remote Similarity	NPD6012	Approved
0.6944	Remote Similarity	NPD6013	Approved
0.6944	Remote Similarity	NPD6014	Approved
0.6939	Remote Similarity	NPD7285	Clinical (unspecified phase)
0.6939	Remote Similarity	NPD5328	Approved
0.6931	Remote Similarity	NPD5695	Phase 3
0.6916	Remote Similarity	NPD5701	Approved
0.6915	Remote Similarity	NPD3667	Approved
0.6909	Remote Similarity	NPD8297	Approved
0.6909	Remote Similarity	NPD6882	Approved
0.6907	Remote Similarity	NPD3573	Approved
0.6889	Remote Similarity	NPD8039	Approved
0.6882	Remote Similarity	NPD4252	Approved
0.6882	Remote Similarity	NPD5790	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD5363	Approved
0.6869	Remote Similarity	NPD6698	Approved
0.6869	Remote Similarity	NPD46	Approved
0.6852	Remote Similarity	NPD6011	Approved
0.6814	Remote Similarity	NPD7115	Discovery
0.6804	Remote Similarity	NPD7521	Approved
0.6804	Remote Similarity	NPD5330	Approved
0.6804	Remote Similarity	NPD7334	Approved
0.6804	Remote Similarity	NPD6684	Approved
0.6804	Remote Similarity	NPD7146	Approved
0.6804	Remote Similarity	NPD6409	Approved
0.68	Remote Similarity	NPD5281	Approved
0.68	Remote Similarity	NPD5284	Approved
0.6757	Remote Similarity	NPD6053	Discontinued
0.6731	Remote Similarity	NPD4225	Approved
0.6723	Remote Similarity	NPD8074	Phase 3
0.6703	Remote Similarity	NPD8264	Approved
0.6702	Remote Similarity	NPD4821	Approved
0.6702	Remote Similarity	NPD4820	Approved
0.6702	Remote Similarity	NPD4819	Approved
0.6702	Remote Similarity	NPD4822	Approved
0.67	Remote Similarity	NPD5785	Approved
0.6699	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6699	Remote Similarity	NPD5222	Approved
0.6699	Remote Similarity	NPD5221	Approved
0.6697	Remote Similarity	NPD5345	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4696	Approved
0.6667	Remote Similarity	NPD6672	Approved
0.6667	Remote Similarity	NPD5286	Approved
0.6667	Remote Similarity	NPD5282	Discontinued
0.6667	Remote Similarity	NPD5285	Approved
0.6667	Remote Similarity	NPD5737	Approved
0.6667	Remote Similarity	NPD7900	Approved
0.6667	Remote Similarity	NPD6903	Approved
0.6667	Remote Similarity	NPD4271	Approved
0.6667	Remote Similarity	NPD5784	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4268	Approved
0.6667	Remote Similarity	NPD8295	Clinical (unspecified phase)
0.6638	Remote Similarity	NPD6319	Approved
0.6635	Remote Similarity	NPD5173	Approved
0.6635	Remote Similarity	NPD4755	Approved
0.6634	Remote Similarity	NPD5694	Approved
0.6634	Remote Similarity	NPD6050	Approved
0.6633	Remote Similarity	NPD3618	Phase 1
0.661	Remote Similarity	NPD8328	Phase 3
0.6598	Remote Similarity	NPD3665	Phase 1
0.6598	Remote Similarity	NPD3133	Approved
0.6598	Remote Similarity	NPD3666	Approved
0.6579	Remote Similarity	NPD6868	Approved
0.6571	Remote Similarity	NPD7638	Approved
0.6571	Remote Similarity	NPD5696	Approved
0.6555	Remote Similarity	NPD7492	Approved
0.6552	Remote Similarity	NPD7331	Phase 2
0.6552	Remote Similarity	NPD7101	Approved
0.6552	Remote Similarity	NPD7100	Approved
0.6545	Remote Similarity	NPD6686	Approved
0.6542	Remote Similarity	NPD5226	Approved
0.6542	Remote Similarity	NPD5225	Approved
0.6542	Remote Similarity	NPD5224	Approved
0.6542	Remote Similarity	NPD5211	Phase 2
0.6542	Remote Similarity	NPD4633	Approved
0.6538	Remote Similarity	NPD4697	Phase 3
0.6535	Remote Similarity	NPD5692	Phase 3
0.6535	Remote Similarity	NPD5207	Approved
0.6535	Remote Similarity	NPD7838	Discovery
0.6531	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6526	Remote Similarity	NPD4695	Discontinued
0.6509	Remote Similarity	NPD4700	Approved
0.6509	Remote Similarity	NPD7640	Approved
0.6509	Remote Similarity	NPD7639	Approved
0.65	Remote Similarity	NPD6616	Approved
0.65	Remote Similarity	NPD4518	Approved
0.6496	Remote Similarity	NPD6054	Approved
0.6495	Remote Similarity	NPD6695	Phase 3
0.6495	Remote Similarity	NPD5331	Approved
0.6495	Remote Similarity	NPD5332	Approved
0.6486	Remote Similarity	NPD8132	Clinical (unspecified phase)
0.6481	Remote Similarity	NPD5175	Approved
0.6481	Remote Similarity	NPD5174	Approved
0.6477	Remote Similarity	NPD4247	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD8035	Phase 2
0.6471	Remote Similarity	NPD8034	Phase 2
0.6466	Remote Similarity	NPD6335	Approved
0.6458	Remote Similarity	NPD4790	Discontinued
0.6455	Remote Similarity	NPD6412	Phase 2
0.6449	Remote Similarity	NPD5223	Approved
0.6446	Remote Similarity	NPD7078	Approved
0.6437	Remote Similarity	NPD7341	Phase 2
0.6436	Remote Similarity	NPD4753	Phase 2
0.6435	Remote Similarity	NPD6274	Approved
0.6429	Remote Similarity	NPD3668	Phase 3
0.6429	Remote Similarity	NPD4634	Approved
0.6429	Remote Similarity	NPD7338	Clinical (unspecified phase)
0.6422	Remote Similarity	NPD5141	Approved
0.6421	Remote Similarity	NPD7645	Phase 2
0.6415	Remote Similarity	NPD8029	Clinical (unspecified phase)
0.6413	Remote Similarity	NPD6926	Approved
0.6413	Remote Similarity	NPD6924	Approved
0.6404	Remote Similarity	NPD4632	Approved
0.64	Remote Similarity	NPD4250	Approved
0.64	Remote Similarity	NPD4251	Approved
0.6393	Remote Similarity	NPD7736	Approved
0.6392	Remote Similarity	NPD4752	Clinical (unspecified phase)
0.6387	Remote Similarity	NPD6370	Approved
0.6379	Remote Similarity	NPD6317	Approved
0.6372	Remote Similarity	NPD8413	Clinical (unspecified phase)
0.6364	Remote Similarity	NPD1694	Approved
0.6364	Remote Similarity	NPD6008	Approved
0.6356	Remote Similarity	NPD6059	Approved
0.6348	Remote Similarity	NPD6010	Discontinued
0.6325	Remote Similarity	NPD6313	Approved
0.6325	Remote Similarity	NPD6314	Approved
0.6322	Remote Similarity	NPD3197	Phase 1
0.6316	Remote Similarity	NPD3732	Approved
0.6311	Remote Similarity	NPD8293	Discontinued
0.6311	Remote Similarity	NPD4810	Clinical (unspecified phase)
0.6303	Remote Similarity	NPD6909	Approved
0.6303	Remote Similarity	NPD6908	Approved
0.6303	Remote Similarity	NPD6015	Approved
0.6303	Remote Similarity	NPD6016	Approved
0.63	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.63	Remote Similarity	NPD4694	Approved
0.63	Remote Similarity	NPD5280	Approved
0.63	Remote Similarity	NPD4249	Approved
0.63	Remote Similarity	NPD6098	Approved
0.6286	Remote Similarity	NPD5210	Approved
0.6286	Remote Similarity	NPD4629	Approved
0.6286	Remote Similarity	NPD6356	Clinical (unspecified phase)
0.6281	Remote Similarity	NPD8341	Approved
0.6281	Remote Similarity	NPD8299	Approved
0.6281	Remote Similarity	NPD8340	Approved
0.6281	Remote Similarity	NPD8342	Approved

Structure

CID97577 OpenBabel06191715432D 29 31 0 0 1 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 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 -4.3301 1.5000 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 -1.7321 0.0000 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 -6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 1 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 -0.0000 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 1 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 -4.3301 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 18 1 0 0 0 0 13 22 1 0 0 0 0 14 2 1 1 0 0 0 15 3 1 6 0 0 0 15 24 1 0 0 0 0 16 4 1 6 0 0 0 16 20 1 0 0 0 0 18 25 1 6 0 0 0 19 8 1 1 0 0 0 19 28 1 0 0 0 0 20 9 1 6 0 0 0 20 23 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 1 0 0 0 22 26 2 0 0 0 0 22 28 1 0 0 0 0 23 17 1 1 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	53232
ChEMBL	CHEMBL503
ZINC

Physicochemical Properties

Molecular Weight:	404.26
ALogP:	-0.0992
MLogP:	3.55
XLogP:	4.574
# Rotatable Bonds:	12
Polar Surface Area:	72.83
# H-Bond Aceptor:	5
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	29

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