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Compound Detail

CHEMBL515782

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COc1cccc(-c2c(C(=O)NN)[nH]c3ccc(S(N)(=O)=O)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515782
Phase Preclinical
Structure Type MOL
InChI Key XMVMNUZFCYFGLW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
1.09
ALogP
5
HBA
4
HBD
140.3
PSA (Ų)
0.31
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 C16H16N4O4S
MW 360.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.22

Activity Summary

Ki 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.92 7.2 12.0 2
Carbonic anhydrase
CHEMBL5337
 Ki 6.89 6.89 128.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.0 nM 7.92 inhibition of Cryptococcus neoformans recombinant Can2 after 15 mins by stopped-... 20299219
Carbonic anhydrase Ki = 128.0 nM 6.89 inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow ... 20299219
Unchecked Ki = 330.0 nM 6.48 Inhibition of Caenorhabditis elegans carbonic anhydrase 4b by CO2 hydration assa... 19201197

Literature References

PubMed DOI Target Context # Activities
19201197 10.1016/j.bmc.2009.01.048 Unchecked 2
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 3 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 2 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 1 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 4 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 5A, mitochondrial 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 5B, mitochondrial 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 6 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 7 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 9 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 12 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 13 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 14 1
18819811 10.1016/j.bmc.2008.09.032 Carbonic anhydrase 15 1
20299219 10.1016/j.bmcl.2010.02.103 Unchecked 1
20299219 10.1016/j.bmcl.2010.02.103 Carbonic anhydrase 1

Data from ChEMBL 36 via Core Engine