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Compound Detail

CHEMBL574021

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NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL574021
Phase Preclinical
Structure Type MOL
InChI Key LBFJKAVSXZGFAX-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

369.2
MW (Da)
2.28
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.87
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 C14H13BrN2O3S
MW 369.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.91

Activity Summary

Ki 7 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.28 8.28 5.3 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 8.23 8.23 5.9 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 8.15 8.15 7.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.58 6.58 263.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.4 6.4 395.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 5.3 nM 8.28 Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 5B, mitochondrial Ki = 5.9 nM 8.23 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ... 19539481
Carbonic anhydrase 5A, mitochondrial Ki = 7.1 nM 8.15 Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ... 19539481
Carbonic anhydrase 1 Ki = 263.0 nM 6.58 Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C... 19539481
Carbonic anhydrase 1 Ki = 263.0 nM 6.58 Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati... 19435663
Carbonic anhydrase 2 Ki = 395.0 nM 6.4 Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C... 19539481
Carbonic anhydrase 2 Ki = 395.0 nM 6.4 Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati... 19435663

Literature References

PubMed DOI Target Context # Activities
19539481 10.1016/j.bmc.2009.06.006 Unchecked 2
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
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