Compound Detail

CHEMBL338853

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Cn1cncc1C(OCc1ccc(C#N)cc1C#CC(C)(C)C)c1ccc(C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL338853
Phase	Preclinical
Structure Type	MOL
InChI Key	XXNOXIHVPUERGU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

4.87

ALogP

HBA

HBD

74.6

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.21

EC50 1 meas. best 7.11

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2094108	IC50	9.21	9.21	0.6	1
NIH3T3 CHEMBL614822	EC50	7.11	7.11	76.9	1
Geranylgeranyl transferase type I CHEMBL2095164	IC50	6.31	6.31	490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	0.62	nM	9.21	In vitro inhibition of the human FTase-catalyzed incorporation of [3H]FPP into r...	14552788
NIH3T3	EC50	=	76.9	nM	7.11	In vitro reduction of farnesylation in NIH-3T3H-ras cell line.	14552788
Geranylgeranyl transferase type I	IC50	=	490.0	nM	6.31	In vitro inhibition of the human Geranylgeranyl transferase-catalyzed incorporat...	14552788

PubMed	DOI	Target Context	# Activities
14552788	10.1016/j.bmcl.2003.07.006	Protein farnesyltransferase	1
14552788	10.1016/j.bmcl.2003.07.006	Geranylgeranyl transferase type I	1
14552788	10.1016/j.bmcl.2003.07.006	Protein farnesyl/geranylgeranyl transferase	1
14552788	10.1016/j.bmcl.2003.07.006	NIH3T3	1

Data from ChEMBL 36 via Core Engine