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Compound Detail

CHEMBL584387

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NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL584387
Phase Preclinical
Structure Type MOL
InChI Key KVGHLXAKCYPEFF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

375.3
MW (Da)
2.34
ALogP
4
HBA
2
HBD
89.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11BrN2O3S2
MW 375.27
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.74

Activity Summary

Ki 7 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.14 8.14 7.2 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.12 8.12 7.5 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.06 8.06 8.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.28 7.28 52.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.08 7.08 84.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 7.2 nM 8.14 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 5A, mitochondrial Ki = 7.5 nM 8.12 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 5B, mitochondrial Ki = 8.7 nM 8.06 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 2 Ki = 52.0 nM 7.28 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 52.0 nM 7.28 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 1 Ki = 84.0 nM 7.08 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 84.0 nM 7.08 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663

Literature References

PubMed DOI Target Context # Activities
19435663 10.1016/j.bmcl.2009.04.123 Unchecked 2
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 1 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 2 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5A, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Carbonic anhydrase 5B, mitochondrial 1
19539481 10.1016/j.bmc.2009.06.006 Unchecked 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 7 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 2 1
19435663 10.1016/j.bmcl.2009.04.123 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine