Compound Detail

CHEMBL1085571

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O=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1085571
Phase	Preclinical
Structure Type	MOL
InChI Key	OFZXOMIGEAVZOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.8

MW (Da)

3.57

ALogP

HBA

HBD

75.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty acid-binding protein, heart CHEMBL3344	IC50	5.72	5.72	1900.0	1
Fatty acid-binding protein, adipocyte CHEMBL2083	IC50	5.51	4.945	3100.0	2
Unchecked CHEMBL612545	IC50	4.12	4.12	76500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty acid-binding protein, heart	IC50	=	1900.0	nM	5.72	Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP3 expre...	20471252
Fatty acid-binding protein, adipocyte	IC50	=	3100.0	nM	5.51	Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expre...	20471252
Fatty acid-binding protein, adipocyte	IC50	=	42200.0	nM	4.38	Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expre...	20471252
Unchecked	IC50	=	76500.0	nM	4.12	Displacement of 8-anilino-1-naphthalene-sulfonic acid from human FABP4 F16A muta...	20471252

PubMed	DOI	Target Context	# Activities
20471252	10.1016/j.bmcl.2010.04.095	Unchecked	6
20471252	10.1016/j.bmcl.2010.04.095	Fatty acid-binding protein, adipocyte	3
20471252	10.1016/j.bmcl.2010.04.095	Fatty acid-binding protein, heart	1

Data from ChEMBL 36 via Core Engine