Compound Detail

CHEMBL2326507

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COS(=O)(=O)c1ccc2c(c1)C=CS(=O)(=O)O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326507
Phase	Preclinical
Structure Type	MOL
InChI Key	NTUIGAAQJSDCJO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.3

MW (Da)

0.71

ALogP

HBA

HBD

86.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	6.59	6.59	254.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.49	6.49	324.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.69	5.69	2030.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	4.0	4.0	99000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	254.0	nM	6.59	Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs ...	23241068
Carbonic anhydrase 9	Ki	=	324.0	nM	6.49	Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs b...	23241068
Carbonic anhydrase 2	Ki	=	2030.0	nM	5.69	Inhibition of human CA2 Ala65Ser and Asn67Gln double mutant expressed in Escheri...	23241068
Carbonic anhydrase 1	Ki	=	99000.0	nM	4.0	Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by...	23241068

PubMed	DOI	Target Context	# Activities
23241068	10.1021/jm301625s	Carbonic anhydrase 2	3
23241068	10.1021/jm301625s	Carbonic anhydrase 12	2
23241068	10.1021/jm301625s	Carbonic anhydrase 9	2
23241068	10.1021/jm301625s	Carbonic anhydrase 1	2

Data from ChEMBL 36 via Core Engine