Compound Detail

CHEMBL1086657

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CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1086657
Phase	Preclinical
Structure Type	MOL
InChI Key	CJHXBFSJXDUJHP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

386.4

MW (Da)

2.43

ALogP

HBA

HBD

138.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 8.89

Ki 2 meas. best 8.4

IC50 1 meas. best 4.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	8.89	8.89	1.3	1
Hydroxycarboxylic acid receptor 2 CHEMBL3785	Ki	8.4	7.31	4.0	2
Hydroxycarboxylic acid receptor 2 CHEMBL3785	EC50	7.8	7.8	16.0	1
Hydroxycarboxylic acid receptor 2 CHEMBL4420	EC50	6.62	6.62	240.0	1
Hydroxycarboxylic acid receptor 2 CHEMBL4731	EC50	5.34	5.34	4600.0	1
Canis familiaris CHEMBL373	EC50	4.78	4.78	16500.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.41	4.41	39000.0	1
Rattus norvegicus CHEMBL376	EC50	4.17	4.17	67000.0	1

Parameter	Value	Units	Species
AUC	15.0	uM.hr.Kg/mg	Mus musculus
AUC	26.0	uM.hr.Kg/mg	Rattus norvegicus
AUC	21.0	uM.hr.Kg/mg	Canis lupus familiaris
AUC	15.0	uM.hr.Kg/mg	Macaca mulatta
CL	1.3	mL.min-1.kg-1	Mus musculus
CL	0.4	mL.min-1.kg-1	Rattus norvegicus
CL	1.8	mL.min-1.kg-1	Canis lupus familiaris
CL	0.4	mL.min-1.kg-1	Macaca mulatta
F	45.0	%	Mus musculus
F	24.0	%	Rattus norvegicus
F	90.0	%	Canis lupus familiaris
F	14.0	%	Macaca mulatta
T1/2	6.4	hr	Mus musculus
T1/2	4.3	hr	Rattus norvegicus
T1/2	7.6	hr	Canis lupus familiaris
T1/2	4.9	hr	Macaca mulatta
Vd	0.2	L.kg-1	Mus musculus
Vd	0.15	L.kg-1	Rattus norvegicus
Vd	0.27	L.kg-1	Canis lupus familiaris
Vd	0.08	L.kg-1	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	1.3	nM	8.89	Agonist activity at dog nicotinic acid receptor by [35S]GTPgammaS binding assay	20184326
Hydroxycarboxylic acid receptor 2	Ki	=	4.0	nM	8.4	Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce...	20184326
Hydroxycarboxylic acid receptor 2	EC50	=	16.0	nM	7.8	Agonist activity at cloned human GPR109A receptor expressed in CHO-K1 cells by [...	20184326
Hydroxycarboxylic acid receptor 2	EC50	=	240.0	nM	6.62	Agonist activity at mouse GPR109A receptor by [35S]GTPgammaS binding assay	20184326
Hydroxycarboxylic acid receptor 2	Ki	=	595.0	nM	6.22	Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 ce...	20184326
Hydroxycarboxylic acid receptor 2	EC50	=	4600.0	nM	5.34	Agonist activity at rat GPR109A receptor by [35S]GTPgammaS binding assay	20184326
Canis familiaris	EC50	=	16500.0	nM	4.78	Antilipolytic activity in po dosed dog assessed as reduction plasma free fatty a...	20184326
Cytochrome P450 2C9	IC50	=	39000.0	nM	4.41	Inhibition of CYP2C9	20184326
Rattus norvegicus	EC50	=	67000.0	nM	4.17	Antilipolytic activity in po dosed rat assessed as reduction plasma free fatty a...	20184326

PubMed	DOI	Target Context	# Activities
20184326	10.1021/jm100022r	Rattus norvegicus	13
20184326	10.1021/jm100022r	Canis familiaris	11
20184326	10.1021/jm100022r	Mus musculus	7
20184326	10.1021/jm100022r	Hydroxycarboxylic acid receptor 2	6
20184326	10.1021/jm100022r	Rhesus monkey	5
20184326	10.1021/jm100022r	ADMET	3
20184326	10.1021/jm100022r	Blood	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
20184326	10.1021/jm100022r	Hydroxycarboxylic acid receptor 3	1
20184326	10.1021/jm100022r	Hydroxycarboxylic acid receptor 1	1
20184326	10.1021/jm100022r	Unchecked	1
20184326	10.1021/jm100022r	Cytochrome P450 2C8	1
20184326	10.1021/jm100022r	Cytochrome P450 2D6	1
20184326	10.1021/jm100022r	Cytochrome P450 3A4	1
20184326	10.1021/jm100022r	Cytochrome P450 2C9	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine