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Compound Detail

CHEMBL186537

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Basic Information

ChEMBL ID CHEMBL186537
Phase Preclinical
Structure Type MOL
InChI Key JUINSXZKUKVTMD-UHFFFAOYSA-N
4
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

43.0
MW (Da)
0.88
ALogP
1
HBA
1
HBD
60.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula HN3
MW 43.03
Aromatic Rings 0
Heavy Atoms 3
NP-Likeness 0.80

Activity Summary

Ki 19 meas. best 9.52
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase V
CHEMBL2111457
 Ki 9.52 9.52 0.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.92 5.92 1200.0 4
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.3 5.3 5000.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase V Ki = 0.3 nM 9.52 Inhibitory activity against human carbonic anhydrase V expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 1200.0 nM 5.92 Inhibitory constant against carbonic anhydrase I 15357993
Carbonic anhydrase 1 Ki = 1200.0 nM 5.92 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 1200.0 nM 5.92 Inhibition constant of anion against human carbonic anhydrase isozyme hCA I 15501038
Carbonic anhydrase 1 Ki = 1200.0 nM 5.92 Inhibition of human recombinant CA1 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 9 Ki = 5000.0 nM 5.3 Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX 15501038
Carbonic anhydrase 6 Ki = 70000.0 nM 4.16 Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay 21208801

Literature References

PubMed DOI Target Context # Activities
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Alpha carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 6 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 2 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 1
20096592 10.1016/j.bmc.2009.12.074 Unchecked 1
16621537 10.1016/j.bmcl.2006.03.078 Carbonic anhydrase 7 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 9 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase V 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 1 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 2 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 1 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 13 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase V 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 2 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 4 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine