Compound Detail

CHEMBL173363

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Cc1cccc(S(N)(=O)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL173363
Phase	Preclinical
Structure Type	MOL
InChI Key	NVZINPVISUVPHW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

171.2

MW (Da)

0.64

ALogP

HBA

HBD

60.2

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL2283	Ki	6.88	6.05	131.8	2
Unchecked CHEMBL612545	Ki	5.3	5.3	5011.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	131.83	nM	6.88	Binding affinity to bovine carbonic anhydrase 2	21130650
Unchecked	Ki	=	5011.87	nM	5.3	Inhibitory activity against carbonic anhydrase	15482943
Carbonic anhydrase 2	Ki	=	6025.6	nM	5.22	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	Carbonic anhydrase	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