Compound Detail

CHEMBL23744

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL23744
Phase	Preclinical
Structure Type	MOL
InChI Key	XFYVUTWRZYOMNA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

1.37

ALogP

HBA

HBD

119.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	7.92	7.385	12.0	2
Unchecked CHEMBL612545	Ki	7.7	6.1	20.0	3
Carbonic anhydrase 12 CHEMBL3242	Ki	7.19	7.19	64.4	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.16	6.435	69.0	2
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.15	7.15	71.4	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.15	7.15	70.5	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.8	6.8	158.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.61	6.61	243.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	12.0	nM	7.92	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 12	Ki	=	64.4	nM	7.19	Inhibition of human recombinant CA12 assessed as inhibition constant incubated f...	38436571
Carbonic anhydrase 1	Ki	=	69.0	nM	7.16	Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I	14971907
Carbonic anhydrase 5A, mitochondrial	Ki	=	70.5	nM	7.15	Inhibition of human recombinant CA5A assessed as inhibition constant incubated f...	38436571
Carbonic anhydrase 5B, mitochondrial	Ki	=	71.4	nM	7.15	Inhibition of human recombinant CA5B assessed as inhibition constant incubated f...	38436571
Carbonic anhydrase 2	Ki	=	141.6	nM	6.85	Inhibition of human recombinant CA2 assessed as inhibition constant incubated fo...	38436571
Carbonic anhydrase 7	Ki	=	158.0	nM	6.8	Inhibition of human recombinant CA7 assessed as inhibition constant incubated fo...	38436571
Carbonic anhydrase 4	Ki	=	243.9	nM	6.61	Inhibition of human recombinant CA4 assessed as inhibition constant incubated fo...	38436571
Carbonic anhydrase 1	Ki	=	1935.0	nM	5.71	Inhibition of human recombinant CA1 assessed as inhibition constant incubated fo...	38436571
Unchecked	Ki	=	5048.0	nM	5.3	Inhibition of Plasmodium falciparum recombinant carbonic anhydrase	18805693
Unchecked	Ki	=	5048.0	nM	5.3	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