Compound Detail

CHEMBL238146

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CCc1cccc(C)c1CNc1cc(C(N)=O)cn2c(C)c(C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL238146
Phase	Preclinical
Structure Type	MOL
InChI Key	IDSZXCFCCNVXER-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

3.53

ALogP

HBA

HBD

72.4

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 15 meas. best 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.63	6.9575	23.4	4
Cytochrome P450 2C9 CHEMBL3397	IC50	5.44	5.44	3600.0	2
Cytochrome P450 3A4 CHEMBL340	IC50	5.42	5.415	3800.0	4
Cytochrome P450 1A2 CHEMBL3356	IC50	5.37	5.37	4300.0	2
Cytochrome P450 2D6 CHEMBL289	IC50	5.04	5.04	9200.0	2
Cytochrome P450 2C19 CHEMBL3622	IC50	4.7	4.7	20000.0	1

Parameter	Value	Units	Species
CL	6.5	mL.min-1.g-1	Homo sapiens
CL	3.0	mL.min-1.g-1	Canis lupus familiaris
CL	14.0	mL.min-1.g-1	Rattus norvegicus
CL	6.5	mL.min-1.kg-1	Homo sapiens
CL	3.0	mL.min-1.kg-1	Canis lupus familiaris
CL	14.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	23.44	nM	7.63	Inhibition of H+/K+ ATPase in parietal cells assessed as inhibition of pentagast...	19846298
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of H+/K+ ATPase	19467868
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of H+/K+ ATPase at pH 7.4	19846298
Unchecked	IC50	=	630.96	nM	6.2	Inhibition of H+/K+ ATPase in hog gastric mucosa by competitive binding assay	17723299
Cytochrome P450 2C9	IC50	=	3600.0	nM	5.44	Inhibition of CYP2C9	19467868
Cytochrome P450 2C9	IC50	=	3600.0	nM	5.44	Inhibition of CYP2C9	19846298
Cytochrome P450 3A4	IC50	=	3800.0	nM	5.42	Inhibition of CYP3A4 using diethoxyfluorescein as substrate	19467868
Cytochrome P450 3A4	IC50	=	3800.0	nM	5.42	Inhibition of CYP3A4 using diethoxyfluorescein substrate	19846298
Cytochrome P450 3A4	IC50	=	3900.0	nM	5.41	Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate	19467868
Cytochrome P450 3A4	IC50	=	3900.0	nM	5.41	Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate	19846298
Cytochrome P450 1A2	IC50	=	4300.0	nM	5.37	Inhibition of CYP1A2	19467868
Cytochrome P450 1A2	IC50	=	4300.0	nM	5.37	Inhibition of CYP1A2	19846298
Cytochrome P450 2D6	IC50	=	9200.0	nM	5.04	Inhibition of CYP2D6	19467868
Cytochrome P450 2D6	IC50	=	9200.0	nM	5.04	Inhibition of CYP2D6	19846298
Cytochrome P450 2C19	IC50	=	20000.0	nM	4.7	Inhibition of CYP2C19	19467868

PubMed	DOI	Target Context	# Activities
17723299	10.1016/j.bmcl.2007.08.003	No relevant target	3
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 3A4	3
19846298	10.1016/j.bmcl.2009.07.002	Unchecked	2
19846298	10.1016/j.bmcl.2009.07.002	Liver microsomes	2
19467868	10.1016/j.bmcl.2009.04.127	Unchecked	2
19467868	10.1016/j.bmcl.2009.04.127	Liver microsomes	2
19467868	10.1016/j.bmcl.2009.04.127	Cytochrome P450 3A4	2
19467868	10.1016/j.bmcl.2009.04.127	Cytochrome P450 2C9	1
19467868	10.1016/j.bmcl.2009.04.127	Cytochrome P450 1A2	1
19467868	10.1016/j.bmcl.2009.04.127	Cytochrome P450 2C19	1
19467868	10.1016/j.bmcl.2009.04.127	ADMET	1
19467868	10.1016/j.bmcl.2009.04.127	Blood	1
19467868	10.1016/j.bmcl.2009.04.127	Rattus norvegicus	1
19467868	10.1016/j.bmcl.2009.04.127	Cytochrome P450 2D6	1
19846298	10.1016/j.bmcl.2009.07.002	ADMET	1
19467868	10.1016/j.bmcl.2009.04.127	No relevant target	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 2D6	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 2C19	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 2C9	1
19846298	10.1016/j.bmcl.2009.07.002	Cytochrome P450 1A2	1

Data from ChEMBL 36 via Core Engine