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Compound Detail

CHEMBL4082231

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NS(=O)(=O)c1ccc(NC(=O)Nc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082231
Phase Preclinical
Structure Type MOL
InChI Key FXLYZMGUWRWEML-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.25
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8Cl5N3O3S
MW 463.56
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.37

Activity Summary

Ki 8 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.2 8.2 6.3 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.12 8.12 7.6 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.44 6.44 362.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.27 6.27 538.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 6.3 nM 8.2 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 9 Ki = 6.3 nM 8.2 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 12 Ki = 7.6 nM 8.12 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins p... 28347633
Carbonic anhydrase 12 Ki = 7.6 nM 8.12 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 2 Ki = 362.0 nM 6.44 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 2 Ki = 362.0 nM 6.44 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -
Carbonic anhydrase 1 Ki = 538.0 nM 6.27 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins pr... 28347633
Carbonic anhydrase 1 Ki = 538.0 nM 6.27 Inhibition Assay: CA INHIBITION DATA WITH UREIDOSUBSTITUTED SULFONAMIDES -

Literature References

PubMed DOI Target Context # Activities
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 9 1
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 12 1
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 2 1
28347633 10.1016/j.bmc.2017.03.027 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine