Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL187901

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1ccc(CNc2nc(Cl)nc(Cl)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187901
Phase Preclinical
Structure Type MOL
InChI Key HBANMLDDLMSTIL-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.2
MW (Da)
1.44
ALogP
6
HBA
2
HBD
110.9
PSA (Ų)
0.88
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 C10H9Cl2N5O2S
MW 334.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.44

Activity Summary

Ki 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.89 7.89 13.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.62 7.62 24.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.25 7.25 56.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.91 6.91 124.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.87 6.87 136.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 13.0 nM 7.89 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454239
Carbonic anhydrase 2 Ki = 13.0 nM 7.89 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 14 Ki = 24.1 nM 7.62 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 12 Ki = 56.2 nM 7.25 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Carbonic anhydrase 9 Ki = 124.0 nM 6.91 Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... 15454239
Carbonic anhydrase 9 Ki = 124.0 nM 6.91 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 21515057
Carbonic anhydrase 1 Ki = 136.0 nM 6.87 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454239
Carbonic anhydrase 1 Ki = 136.0 nM 6.87 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057

Literature References

PubMed DOI Target Context # Activities
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 1 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 2 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrase 9 1
15454239 10.1016/j.bmcl.2004.07.087 Carbonic anhydrases; II & IX 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 1 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 2 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 9 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 12 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine