Compound Detail

CHEMBL160563

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COCc1cccc(-c2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL160563
Phase	Preclinical
Structure Type	MOL
InChI Key	AIOFERITDFXPBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.5

MW (Da)

5.28

ALogP

HBA

HBD

83.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.72

EC50 1 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.72	9.72	0.2	1
Protein farnesyltransferase CHEMBL2094108	EC50	9.0	9.0	1.0	1
Protein farnesyltransferase CHEMBL2094108	IC50	6.72	6.72	190.6	1

Parameter	Value	Units	Species
AUC	260.0	ng.hr.mL-1	Canis lupus familiaris
CL	8.5	mL.min-1.kg-1	Canis lupus familiaris
F	13.1	%	Canis lupus familiaris
T1/2	2.2	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.19	nM	9.72	Inhibition of FTase	17236767
Protein farnesyltransferase	EC50	=	1.0	nM	9.0	Effective concentration required for inhibition of farnesylation of Ras protein ...	14736242
Protein farnesyltransferase	IC50	=	190.55	nM	6.72	Inhibition of FTase	16455255

PubMed	DOI	Target Context	# Activities
14736242	10.1021/jm030434f	Canis familiaris	4
14736242	10.1021/jm030434f	Protein farnesyltransferase	2
14736242	10.1021/jm030434f	Geranylgeranyl transferase type I	1
16455255	10.1016/j.bmcl.2006.01.019	Protein farnesyltransferase	1
17236767	10.1016/j.bmcl.2006.12.087	Unchecked	1

Data from ChEMBL 36 via Core Engine