Compound Detail

CHEMBL22703

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COc1cccc(-c2cc(C#N)ccc2CCC(O)(c2ccc(C#N)cc2)c2cncn2C)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22703
Phase	Preclinical
Structure Type	MOL
InChI Key	MRIIEPZJIMUDLC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

448.5

MW (Da)

4.71

ALogP

HBA

HBD

94.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 9.18

EC50 1 meas. best 8.91

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2094108	IC50	9.18	9.18	0.7	1
Protein farnesyltransferase CHEMBL2094108	EC50	8.91	8.91	1.2	1
Geranylgeranyl transferase type-1 subunit beta CHEMBL4135	IC50	6.06	6.06	870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	0.66	nM	9.18	Inhibition of human FTase-catalyzed incorporation of [3H]FPP into recombinant Ra...	12657267
Protein farnesyltransferase	EC50	=	1.24	nM	8.91	Inhibition of farnesylation in NIH-3T3H-ras cell line	12657267
Geranylgeranyl transferase type-1 subunit beta	IC50	=	870.0	nM	6.06	Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated...	12657267

PubMed	DOI	Target Context	# Activities
12657267	10.1016/s0960-894x(03)00122-7	Protein farnesyltransferase	2
12657267	10.1016/s0960-894x(03)00122-7	Geranylgeranyl transferase type-1 subunit beta	1
12657267	10.1016/s0960-894x(03)00122-7	Protein farnesyl/geranylgeranyl transferase	1

Data from ChEMBL 36 via Core Engine