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Compound Detail

CHEMBL2443194

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Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443194
Phase Preclinical
Structure Type MOL
InChI Key JGNLEKQOGRGZBT-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
1.35
ALogP
6
HBA
2
HBD
123.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12ClN3O4S2
MW 373.84
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.30

Activity Summary

Kd 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Kd 8.4 8.4 4.0 1
Carbonic anhydrase 2
CHEMBL205
 Kd 7.7 7.685 20.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.48 7.455 33.3 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.45 7.255 35.7 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.56 6.52 278.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Kd = 4.0 nM 8.4 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 2 Kd = 20.2 nM 7.7 Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titrati... 24103428
Carbonic anhydrase 2 Kd = 21.3 nM 7.67 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 33.3 nM 7.48 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 7 Kd = 35.7 nM 7.45 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 13 Kd = 37.5 nM 7.43 Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titrat... 24103428
Carbonic anhydrase 7 Kd = 87.5 nM 7.06 Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titrati... 24103428
Carbonic anhydrase 12 Kd = 278.0 nM 6.56 Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titrat... 24103428
Carbonic anhydrase 12 Kd = 333.0 nM 6.48 Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... 24103428
Carbonic anhydrase 6 Kd = 2500.0 nM 5.6 Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escheric... 24103428

Literature References

PubMed DOI Target Context # Activities
24103428 10.1016/j.bmc.2013.09.029 Unchecked 5
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 13 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 12 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 7 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 2 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 1 2
24103428 10.1016/j.bmc.2013.09.029 Carbonic anhydrase 6 1

Data from ChEMBL 36 via Core Engine