Compound Detail

CHEMBL23967

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NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL23967
Phase	Preclinical
Structure Type	MOL
InChI Key	KBDJGOANWVXJGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

1.69

ALogP

HBA

HBD

119.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	7.89	7.545	13.0	2
Unchecked CHEMBL612545	Ki	7.7	6.06	20.0	3
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.42	7.42	38.2	1
Carbonic anhydrase 12 CHEMBL3242	Ki	7.37	7.37	42.5	1
Carbonic anhydrase 7 CHEMBL2326	Ki	7.33	7.33	46.9	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.13	6.6	74.0	2
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.1	7.1	79.1	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.69	6.69	202.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	13.0	nM	7.89	Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C	14971907
Unchecked	Ki	=	20.0	nM	7.7	Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C	14971907
Carbonic anhydrase 5B, mitochondrial	Ki	=	38.2	nM	7.42	Inhibition of human recombinant CA5B assessed as inhibition constant incubated f...	38436571
Carbonic anhydrase 12	Ki	=	42.5	nM	7.37	Inhibition of human recombinant CA12 assessed as inhibition constant incubated f...	38436571
Carbonic anhydrase 7	Ki	=	46.9	nM	7.33	Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo...	38436571
Carbonic anhydrase 2	Ki	=	63.8	nM	7.2	Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo...	38436571
Carbonic anhydrase 1	Ki	=	74.0	nM	7.13	Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I	14971907
Carbonic anhydrase 5A, mitochondrial	Ki	=	79.1	nM	7.1	Inhibition of human recombinant CA5A assessed as inhibition constant incubated f...	38436571
Carbonic anhydrase 4	Ki	=	202.7	nM	6.69	Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo...	38436571
Carbonic anhydrase 1	Ki	=	847.1	nM	6.07	Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo...	38436571
Unchecked	Ki	=	5816.0	nM	5.24	Inhibition of Plasmodium falciparum recombinant carbonic anhydrase	18805693
Unchecked	Ki	=	5816.0	nM	5.24	Inhibition of Plasmodium falciparum recombinant carbonic anhydrase	25466203

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
18805693	10.1016/j.bmcl.2008.09.030	Unchecked	1
18805693	10.1016/j.bmcl.2008.09.030	Plasmodium falciparum	1
25466203	10.1016/j.bmcl.2014.10.089	Unchecked	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 1	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 2	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 4	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 5A, mitochondrial	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 5B, mitochondrial	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 7	1
38436571	10.1021/acs.jmedchem.4c00045	Carbonic anhydrase 12	1
38436571	10.1021/acs.jmedchem.4c00045	Amine oxidase [flavin-containing] A	1
38436571	10.1021/acs.jmedchem.4c00045	Amine oxidase [flavin-containing] B	1

Data from ChEMBL 36 via Core Engine