Compound Detail

CHEMBL301667

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COc1cc(NC[C@@H](N)CS)ccc1-c1cccc(C(=O)O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL301667
Phase	Preclinical
Structure Type	MOL
InChI Key	IXIKCENTAPEJEA-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.4

MW (Da)

2.73

ALogP

HBA

HBD

84.6

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein farnesyltransferase CHEMBL2094108	IC50	7.43	7.41	37.0	3
Geranylgeranyl transferase type I CHEMBL2095164	IC50	4.46	4.41	35000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein farnesyltransferase	IC50	=	37.0	nM	7.43	Inhibition of farnesyltransferase from human Burkitt lymphoma (Daudi) cells	11754590
Protein farnesyltransferase	IC50	=	40.0	nM	7.4	In vitro inhibition of Farnesyltransferase	8568811
Protein farnesyltransferase	IC50	=	40.0	nM	7.4	Inhibition of the Farnesyltransferase	9622548
Geranylgeranyl transferase type I	IC50	=	35000.0	nM	4.46	Inhibition of partially purified Geranylgeranyl transferase type I (GGTase-I) fr...	11754590
Geranylgeranyl transferase type I	IC50	=	43600.0	nM	4.36	In vitro inhibition of Geranylgeranyl transferase type I	8568811

PubMed	DOI	Target Context	# Activities
8568811	10.1021/jm950414g	Protein farnesyltransferase	1
8568811	10.1021/jm950414g	Geranylgeranyl transferase type I	1
9622548	10.1021/jm970796l	Protein farnesyltransferase	1
11754590	10.1021/jm0103099	Protein farnesyltransferase	1
11754590	10.1021/jm0103099	Geranylgeranyl transferase type I	1

Data from ChEMBL 36 via Core Engine