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Compound Detail

CHEMBL476815

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NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476815
Phase Preclinical
Structure Type MOL
InChI Key AWDKBDAWOHYQRV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

420.3
MW (Da)
1.78
ALogP
4
HBA
4
HBD
131.1
PSA (Ų)
0.13
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9F5N4O3S
MW 420.32
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 260.0 nM 6.58 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

Data from ChEMBL 36 via Core Engine