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Compound Detail

CHEMBL3354132

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Cc1ccc(S(=O)(=O)NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354132
Phase Preclinical
Structure Type MOL
InChI Key CBPORDHWPIQEPF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
0.87
ALogP
5
HBA
3
HBD
135.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N3O5S2
MW 397.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

Ki 8 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.42 8.42 3.8 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.22 8.22 6.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.04 8.04 9.2 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.17 7.17 67.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 3.8 nM 8.42 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 25310626
Carbonic anhydrase 2 Ki = 3.8 nM 8.42 Inhibition of human recombinant carbonic anhydrase-2 expressed in Escherichia co... 26319622
Carbonic anhydrase 12 Ki = 6.0 nM 8.22 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 25310626
Carbonic anhydrase 12 Ki = 6.0 nM 8.22 Inhibition of human recombinant carbonic anhydrase-12 expressed in Escherichia c... 26319622
Carbonic anhydrase 9 Ki = 9.2 nM 8.04 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 25310626
Carbonic anhydrase 9 Ki = 9.2 nM 8.04 Inhibition of human recombinant carbonic anhydrase-9 expressed in Escherichia co... 26319622
Carbonic anhydrase 1 Ki = 67.1 nM 7.17 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 25310626
Carbonic anhydrase 1 Ki = 67.1 nM 7.17 Inhibition of human recombinant carbonic anhydrase-1 expressed in Escherichia co... 26319622

Literature References

PubMed DOI Target Context # Activities
26319622 10.1016/j.bmc.2015.07.047 No relevant target 9
26319622 10.1016/j.bmc.2015.07.047 Unchecked 7
26319622 10.1016/j.bmc.2015.07.047 Oryctolagus cuniculus 6
25310626 10.1021/jm501314c Carbonic anhydrase 1 1
25310626 10.1021/jm501314c Carbonic anhydrase 12 1
25310626 10.1021/jm501314c Carbonic anhydrase 9 1
25310626 10.1021/jm501314c Carbonic anhydrase 2 1
26319622 10.1016/j.bmc.2015.07.047 Carbonic anhydrase 1 1
26319622 10.1016/j.bmc.2015.07.047 Carbonic anhydrase 2 1
26319622 10.1016/j.bmc.2015.07.047 Carbonic anhydrase 9 1
26319622 10.1016/j.bmc.2015.07.047 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine