Compound Detail

CHEMBL312137

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N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL312137
Phase	Preclinical
Structure Type	MOL
InChI Key	VYLMFRUDZGQCNT-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.9

MW (Da)

3.35

ALogP

HBA

HBD

74.0

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.28

EC50 2 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2094108	IC50	9.28	8.9067	0.5	3
Protein farnesyltransferase CHEMBL2095197	IC50	9.28	9.28	0.5	1
Protein farnesyltransferase CHEMBL2094108	EC50	8.33	7.77	4.7	2
Protein farnesyltransferase (PFT) CHEMBL2111381	IC50	7.19	7.19	64.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.36	6.36	440.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	6.0	6.0	1000.0	1
Geranylgeranyl transferase type-1 subunit beta CHEMBL4135	IC50	5.47	5.47	3400.0	1

Parameter	Value	Units	Species
CL	5.8	mL.min-1.kg-1	Canis lupus familiaris
F	81.0	%	Canis lupus familiaris
F	81.0	%	Canis lupus familiaris
T1/2	1.1	hr	Canis lupus familiaris
T1/2	1.1	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	0.52	nM	9.28	Concentration required to displace 50% of a potent radiolabeled FTI from farnesy...	11520202
Protein farnesyltransferase	IC50	=	0.52	nM	9.28	Inhibition of Farnesyltransferase in cells, evaluated in a radiotracer assay for...	12036349
Protein farnesyltransferase	IC50	=	1.9	nM	8.72	In vitro inhibition of farnesyl transferase using purified recombinant human enz...	11520202
Protein farnesyltransferase	IC50	=	1.9	nM	8.72	Inhibition of human farnesyltransferase in PSN-1 cells.	12036349
Protein farnesyltransferase	EC50	=	4.7	nM	8.33	Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay	12036349
Protein farnesyltransferase	EC50	=	62.0	nM	7.21	Inhibition of HDJ2 farnesylation in PSN-1 cells over 7 hr assay in the presence ...	12036349
Protein farnesyltransferase (PFT)	IC50	=	64.0	nM	7.19	Inhibition of biotinylated lamin B peptide farnesylation by Plasmodium falciparu...	15916422
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	440.0	nM	6.36	Inhibition of human ERG channel	19534531
Cytochrome P450 3A4	IC50	=	1000.0	nM	6.0	Inhibition of human Cytochrome P450 3A4 by macrocycles	12036349
Geranylgeranyl transferase type-1 subunit beta	IC50	=	3400.0	nM	5.47	Inhibitory concentration of geranylgeranyl-protein transferase type I	11520202

PubMed	DOI	Target Context	# Activities
12036349	10.1021/jm010531d	Canis familiaris	6
12036349	10.1021/jm010531d	Protein farnesyltransferase	4
11520202	10.1021/jm010156p	Protein farnesyltransferase	2
12036349	10.1021/jm010531d	Cytochrome P450 3A4	2
11520202	10.1021/jm010156p	Geranylgeranyl transferase type-1 subunit beta	1
11520202	10.1021/jm010156p	Voltage-gated inwardly rectifying potassium channel KCNH2	1
12036349	10.1021/jm010531d	Voltage-gated inwardly rectifying potassium channel KCNH2	1
15916422	10.1021/jm0491039	Protein farnesyltransferase (PFT)	1
15916422	10.1021/jm0491039	Plasmodium falciparum	1
19534531	10.1021/jm900002x	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine