Compound Detail

CHEMBL251188

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Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL251188
Phase	Preclinical
Structure Type	MOL
InChI Key	LRVVTOGAGAXSRZ-DHIUTWEWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.6

MW (Da)

3.89

ALogP

HBA

HBD

124.7

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hepatocyte CHEMBL613362	IC50	9.05	9.05	0.9	1
3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3247	IC50	9.0	8.8	1.0	2
Unchecked CHEMBL612545	IC50	8.96	8.96	1.1	1
L6 CHEMBL614793	IC50	6.14	6.12	730.0	2

Parameter	Value	Units	Species
AUC	78.5	ng.hr.mL-1	Homo sapiens
AUC	434.0	ng.hr.mL-1	Homo sapiens
AUC	1930.0	ng.hr.mL-1	Homo sapiens
AUC	5110.0	ng.hr.mL-1	Homo sapiens
AUC	11800.0	ng.hr.mL-1	Homo sapiens
AUC	25000.0	ng.hr.mL-1	Homo sapiens
CL	27.0	mL.min-1.kg-1	Rattus norvegicus
CL	19.0	mL.min-1.kg-1	Canis lupus familiaris
Cmax	65.48	nM	Homo sapiens
Cmax	383.12	nM	Homo sapiens
Cmax	1446.47	nM	Homo sapiens
Cmax	3459.8	nM	Homo sapiens
Cmax	8757.01	nM	Homo sapiens
Cmax	13311.44	nM	Homo sapiens
F	6.0	%	Rattus norvegicus
F	44.0	%	Canis lupus familiaris
Fu	0.016	-	Rattus norvegicus
Fu	0.052	-	Rattus norvegicus
Fu	0.032	-	Canis lupus familiaris
Fu	0.051	-	Homo sapiens
T1/2	5.27	hr	Homo sapiens
T1/2	8.57	hr	Homo sapiens
T1/2	6.28	hr	Homo sapiens
T1/2	8.87	hr	Homo sapiens
T1/2	0.34	hr	Rattus norvegicus
T1/2	0.78	hr	Canis lupus familiaris
T1/2	2.55	hr	Homo sapiens
T1/2	4.54	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hepatocyte	IC50	=	0.9	nM	9.05	Inhibition of cholesterol synthesis in rat hepatocytes assessed as reduction of ...	21183342
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	1.0	nM	9.0	Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14...	21183342
Unchecked	IC50	=	1.1	nM	8.96	Inhibition of cholesterol synthesis in rat hepatocytes	17764936
3-hydroxy-3-methylglutaryl-coenzyme A reductase	IC50	=	2.5	nM	8.6	Inhibition of HMG-CoA reductase in rat liver microsomes	17764936
L6	IC50	=	730.0	nM	6.14	Inhibition of cholesterol synthesis in rat L6 cells assessed as reduction of [14...	21183342
L6	IC50	=	800.0	nM	6.1	Inhibition of cholesterol synthesis in L6 myocytes	17764936

PubMed	DOI	Target Context	# Activities
21183342	10.1016/j.bmcl.2010.11.103	Plasma	35
21183342	10.1016/j.bmcl.2010.11.103	Homo sapiens	12
21183342	10.1016/j.bmcl.2010.11.103	Rattus norvegicus	6
21183342	10.1016/j.bmcl.2010.11.103	Canis familiaris	6
21183342	10.1016/j.bmcl.2010.11.103	Hepatocyte	5
21183342	10.1016/j.bmcl.2010.11.103	Solute carrier organic anion transporter family member 1B1	2
21183342	10.1016/j.bmcl.2010.11.103	L6	2
21183342	10.1016/j.bmcl.2010.11.103	Liver	2
21183342	10.1016/j.bmcl.2010.11.103	Solute carrier organic anion transporter family member 2B1	2
21183342	10.1016/j.bmcl.2010.11.103	Solute carrier organic anion transporter family member 1B3	2
21183342	10.1016/j.bmcl.2010.11.103	Solute carrier organic anion transporter family member 1B2	2
21183342	10.1016/j.bmcl.2010.11.103	Solute carrier organic anion transporter family member 1A4	2
21183342	10.1016/j.bmcl.2010.11.103	Solute carrier organic anion transporter family member 1A1	2
17764936	10.1016/j.bmcl.2007.08.004	Hamster	2
17764936	10.1016/j.bmcl.2007.08.004	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
21183342	10.1016/j.bmcl.2010.11.103	ADMET	1
21183342	10.1016/j.bmcl.2010.11.103	3-hydroxy-3-methylglutaryl-coenzyme A reductase	1
21183342	10.1016/j.bmcl.2010.11.103	Syrian golden hamster	1
21183342	10.1016/j.bmcl.2010.11.103	No relevant target	1
17764936	10.1016/j.bmcl.2007.08.004	L6	1

Data from ChEMBL 36 via Core Engine