Compound Detail

CHEMBL2326515

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CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326515
Phase	Preclinical
Structure Type	MOL
InChI Key	CKTQOKVHYJKNMZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.3

MW (Da)

1.14

ALogP

HBA

HBD

100.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	7.89	7.89	13.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.07	7.07	86.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.05	5.05	8880.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.04	5.04	9210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	13.0	nM	7.89	Inhibition of human recombinant transmembrane CA12 catalytic domain after 6 hrs ...	23241068
Carbonic anhydrase 9	Ki	=	86.0	nM	7.07	Inhibition of human recombinant transmembrane CA9 catalytic domain after 6 hrs b...	23241068
Carbonic anhydrase 1	Ki	=	8880.0	nM	5.05	Inhibition of full length human recombinant CA1 cytosolic isoform after 6 hrs by...	23241068
Carbonic anhydrase 2	Ki	=	9210.0	nM	5.04	Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by...	23241068

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

Data from ChEMBL 36 via Core Engine