Compound Detail

CHEMBL498114

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Cc1cccc(C)c1CCc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498114
Phase	Preclinical
Structure Type	MOL
InChI Key	XHVSEFQNZWHSNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

4.50

ALogP

HBA

HBD

39.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.9	5.9	1258.9	1
Cytochrome P450 2C9 CHEMBL3397	IC50	5.38	5.38	4200.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.0	4.755	10000.0	2

Parameter	Value	Units	Species
CL	24.0	mL.min-1.g-1	Canis lupus familiaris
CL	42.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1258.93	nM	5.9	Inhibition of H+/K+ ATPase	19467868
Cytochrome P450 2C9	IC50	=	4200.0	nM	5.38	Inhibition of CYP2C9	19467868
Cytochrome P450 3A4	IC50	=	10000.0	nM	5.0	Inhibition of CYP3A4 using diethoxyfluorescein as substrate	19467868
Cytochrome P450 3A4	IC50	=	31000.0	nM	4.51	Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate	19467868

PubMed	DOI	Target Context	# Activities
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	ADMET	1
19467868	10.1016/j.bmcl.2009.04.127	Liver microsomes	1
19467868	10.1016/j.bmcl.2009.04.127	Rattus norvegicus	1
19467868	10.1016/j.bmcl.2009.04.127	Unchecked	1
19467868	10.1016/j.bmcl.2009.04.127	No relevant target	1

Data from ChEMBL 36 via Core Engine