Compound Detail

CHEMBL282266

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Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1ccco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282266
Phase	Preclinical
Structure Type	MOL
InChI Key	MLPLUGYJGCEXRH-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.3

MW (Da)

-0.54

ALogP

HBA

HBD

120.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	8.22	8.22	6.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	7.52	7.52	30.0	1
Unchecked CHEMBL612545	Ki	7.06	7.06	87.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.54	6.54	290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	6.0	nM	8.22	Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C	14971907
Carbonic anhydrase 4	Ki	=	30.0	nM	7.52	Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ...	14971907
Unchecked	Ki	=	87.0	nM	7.06	Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C	14971907
Carbonic anhydrase 1	Ki	=	290.0	nM	6.54	Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I	14971907

PubMed	DOI	Target Context	# Activities
14971907	10.1021/jm031057+	Unchecked	2
14971907	10.1021/jm031057+	Carbonic anhydrase 1	1
14971907	10.1021/jm031057+	Carbonic anhydrase 2	1
14971907	10.1021/jm031057+	Carbonic anhydrase 4	1

Data from ChEMBL 36 via Core Engine