Compound Detail

CHEMBL1085570

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O=C(O)CSCC(=O)Nc1cc(Cl)cc(Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1085570
Phase	Preclinical
Structure Type	MOL
InChI Key	XXFIXIQZOKNZJS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.2

MW (Da)

2.75

ALogP

HBA

HBD

66.4

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.0

Ki 1 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fatty acid-binding protein, adipocyte CHEMBL2083	IC50	6.0	5.435	1000.0	2
Fatty acid-binding protein, adipocyte CHEMBL2083	Ki	5.78	5.78	1660.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fatty acid-binding protein, adipocyte	IC50	=	1000.0	nM	6.0	Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expre...	20471252
Fatty acid-binding protein, adipocyte	Ki	=	1660.0	nM	5.78	Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence...	29775936
Fatty acid-binding protein, adipocyte	IC50	=	13500.0	nM	4.87	Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expre...	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
29775936	10.1016/j.ejmech.2018.05.007	Fatty acid-binding protein, adipocyte	1

Data from ChEMBL 36 via Core Engine