Compound Detail

CHEMBL181442

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N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)cc2-c2cccc3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL181442
Phase	Preclinical
Structure Type	MOL
InChI Key	BHCNBOYQRZMOET-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.5

MW (Da)

6.21

ALogP

HBA

HBD

74.6

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.02

EC50 1 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2095178	IC50	9.02	9.02	1.0	1
Unchecked CHEMBL612545	IC50	9.02	9.02	1.0	2
Protein farnesyltransferase CHEMBL2096912	EC50	6.34	6.34	461.0	1
Geranylgeranyl transferase type I CHEMBL2096987	IC50	5.68	5.68	2100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	0.96	nM	9.02	Inhibition of bovine farnesyltransferase	15454229
Unchecked	IC50	=	0.96	nM	9.02	Inhibition of FTase	17236767
Unchecked	IC50	=	0.955	nM	9.02	Inhibition of FTase	19515462
Protein farnesyltransferase	EC50	=	461.0	nM	6.34	Inhibition of H-Ras transformed NIH-3T3-cell proliferation	15454229
Geranylgeranyl transferase type I	IC50	=	2100.0	nM	5.68	Inhibition of bovine Geranylgeranyltransferase	15454229

PubMed	DOI	Target Context	# Activities
15454229	10.1016/j.bmcl.2004.08.011	Protein farnesyltransferase	2
15454229	10.1016/j.bmcl.2004.08.011	Geranylgeranyl transferase type I	1
17236767	10.1016/j.bmcl.2006.12.087	Unchecked	1
19515462	10.1016/j.ejmech.2009.04.045	Unchecked	1

Data from ChEMBL 36 via Core Engine