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Compound Detail

CHEMBL2443190

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CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443190
Phase Preclinical
Structure Type MOL
InChI Key IGZCRYSCXSNMNB-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

385.9
MW (Da)
2.70
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16ClN3O3S2
MW 385.90
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.88

Activity Summary

Kd 9 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.9 8.9 1.2 1
Carbonic anhydrase 1
CHEMBL261
 Kd 8.28 8.28 5.3 1
Carbonic anhydrase 2
CHEMBL205
 Kd 8.15 8.075 7.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.78 7.68 16.7 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 6.55 6.505 282.0 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 13 Kd = 1.25 nM 8.9 Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift ass... 24103428
Carbonic anhydrase 1 Kd = 5.26 nM 8.28 Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escheric... 24103428
Carbonic anhydrase 2 Kd = 7.14 nM 8.15 Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assa... 24103428
Carbonic anhydrase 2 Kd = 9.9 nM 8.0 Binding affinity to human recombinant carbonic anhydrase 2 by isothermal titrati... 24103428
Carbonic anhydrase 7 Kd = 16.7 nM 7.78 Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assa... 24103428
Carbonic anhydrase 7 Kd = 26.0 nM 7.58 Binding affinity to human recombinant carbonic anhydrase 7 by isothermal titrati... 24103428
Carbonic anhydrase 12 Kd = 282.0 nM 6.55 Binding affinity to human recombinant carbonic anhydrase 12 by isothermal titrat... 24103428
Carbonic anhydrase 12 Kd = 345.0 nM 6.46 Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift ass... 24103428
Carbonic anhydrase 6 Kd = 3300.0 nM 5.48 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