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Compound Detail

CHEMBL183945

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CCOc1nc(NCc2ccc(S(N)(=O)=O)cc2)nc(OCC)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183945
Phase Preclinical
Structure Type MOL
InChI Key OUZCKOBLSZETAF-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
0.93
ALogP
8
HBA
2
HBD
129.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N5O4S
MW 353.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.43

Activity Summary

Ki 5 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 9.47 9.47 0.3 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.08 7.08 84.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 0.34 nM 9.47 Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... 15454239
Carbonic anhydrase 9 Ki = 0.34 nM 9.47 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 19097911
Carbonic anhydrase 2 Ki = 84.0 nM 7.08 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454239
Carbonic anhydrase 2 Ki = 84.0 nM 7.08 Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay 19097911
Carbonic anhydrase 1 Ki = 110.0 nM 6.96 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454239

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
19097911 10.1016/j.bmc.2008.11.071 Carbonic anhydrase 2 1
19097911 10.1016/j.bmc.2008.11.071 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine