Compound Detail

CHEMBL252953

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CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL252953
Phase	Preclinical
Structure Type	MOL
InChI Key	MLBHNPAXTLCWTO-VCXVHRGASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

668.9

MW (Da)

4.85

ALogP

HBA

HBD

140.3

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2094108	IC50	9.82	9.82	0.1	2
Unchecked CHEMBL612545	IC50	9.82	9.82	0.1	1
Geranylgeranyl transferase type I CHEMBL2096987	IC50	7.17	7.17	67.0	1
NIH3T3 CHEMBL614822	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	0.15	nM	9.82	Inhibitory concentration against farnesyltransferase was determined	15055985
Protein farnesyltransferase	IC50	=	0.15	nM	9.82	Inhibition of [3H]FPP incorporation into recombinant [Leu68]-RAS1CVIM by Farnesy...	10464022
Unchecked	IC50	=	0.15	nM	9.82	Inhibition of FTase	17049856
Geranylgeranyl transferase type I	IC50	=	67.0	nM	7.17	Inhibition of [3H]GGPP incorporation into recombinant human Ha-RasCVLL by Gerany...	10464022
NIH3T3	IC50	=	10000.0	nM	5.0	The inhibitory concentration against cultured NIH 3T3 cells	10464022

PubMed	DOI	Target Context	# Activities
10464022	10.1021/jm990080l	NIH3T3	2
15055985	10.1021/jm0305467	Protein farnesyltransferase	1
10464022	10.1021/jm990080l	Protein farnesyltransferase	1
10464022	10.1021/jm990080l	Geranylgeranyl transferase type I	1
10464022	10.1021/jm990080l	Rat1	1
17049856	10.1016/j.bmcl.2006.09.055	Unchecked	1

Data from ChEMBL 36 via Core Engine