Compound Detail

CHEMBL172294

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)c1ccc(S(N)(=O)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL172294
Phase	Preclinical
Structure Type	MOL
InChI Key	CSATVXJBGFVJES-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

199.2

MW (Da)

0.54

ALogP

HBA

HBD

77.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL2283	Ki	7.76	6.825	17.4	2
Unchecked CHEMBL612545	Ki	5.95	5.95	1122.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	17.38	nM	7.76	Binding affinity to bovine carbonic anhydrase 2	21130650
Unchecked	Ki	=	1122.02	nM	5.95	Inhibitory activity against carbonic anhydrase	15482943
Carbonic anhydrase 2	Ki	=	1288.25	nM	5.89	Binding affinity to bovine carbonic anhydrase 2	21130650

PubMed	DOI	Target Context	# Activities
21130650	10.1016/j.bmcl.2010.11.050	Carbonic anhydrase 2	2
894678	10.1021/jm00218a017	No relevant target	2
2709382	10.1021/jm00125a005	Unchecked	1
15686889	10.1016/j.bmcl.2004.12.057	Unchecked	1
15686889	10.1016/j.bmcl.2004.12.057	ADMET	1
15686889	10.1016/j.bmcl.2004.12.057	No relevant target	1
15482943	10.1016/j.bmcl.2004.08.051	ADMET	1
15482943	10.1016/j.bmcl.2004.08.051	Unchecked	1
15482943	10.1016/j.bmcl.2004.08.051	No relevant target	1

Data from ChEMBL 36 via Core Engine