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Compound Detail

CHEMBL467897

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Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Br)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467897
Phase Preclinical
Structure Type MOL
InChI Key FEIRGVQFRLUTIM-UHFFFAOYSA-N
Parent Compound CHEMBL1186513
Active Moiety CHEMBL1186513
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

514.4
MW (Da)
3.84
ALogP
3
HBA
3
HBD
108.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22BrClN4O7S
MW 613.87
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.77

Activity Summary

Ki 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 Ki 7.92 7.92 12.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.6 7.6 25.1 1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)
CHEMBL5767
 Ki 7.42 7.42 38.0 1
Beta-carbonic anhydrase 1
CHEMBL5631
 Ki 7.36 7.36 43.4 1
Carbonic anhydrase
CHEMBL5337
 Ki 7.35 7.35 45.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 1.01 nM 9.0 Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay 19438226
Unchecked Ki = 12.1 nM 7.92 inhibition of Cryptococcus neoformans recombinant Can2 after 15 mins by stopped-... 20299219
Carbonic anhydrase 1 Ki = 25.1 nM 7.6 Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay 19438226
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) Ki = 38.0 nM 7.42 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b... 19438226
Beta-carbonic anhydrase 1 Ki = 43.4 nM 7.36 Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b... 19438226
Carbonic anhydrase Ki = 45.0 nM 7.35 inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow ... 20299219

Literature References

PubMed DOI Target Context # Activities
19438226 10.1021/jm9004016 Carbonic anhydrase 2 1
19438226 10.1021/jm9004016 Carbonic anhydrase 1 1
19438226 10.1021/jm9004016 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 1
19438226 10.1021/jm9004016 Beta-carbonic anhydrase 1 1
19410461 10.1016/j.bmcl.2009.04.068 Carbonic anhydrase 1 1
19410461 10.1016/j.bmcl.2009.04.068 Carbonic anhydrase 2 1
19410461 10.1016/j.bmcl.2009.04.068 Carbonic anhydrase 9 1
19410461 10.1016/j.bmcl.2009.04.068 Carbonic anhydrase 12 1
20299219 10.1016/j.bmcl.2010.02.103 Unchecked 1
20299219 10.1016/j.bmcl.2010.02.103 Carbonic anhydrase 1

Data from ChEMBL 36 via Core Engine