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Compound Detail

CHEMBL3099282

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Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(S(N)(=O)=O)nc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3099282
Phase Preclinical
Structure Type MOL
InChI Key PBRJWJGMKVRIRK-UHFFFAOYSA-N
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
0.55
ALogP
6
HBA
3
HBD
148.3
PSA (Ų)
0.72
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 C13H14N4O5S2
MW 370.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.77

Activity Summary

Ki 14 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.17 8.17 6.8 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.01 8.01 9.8 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.68 7.68 21.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.52 7.52 30.0 1
Carbonic anhydrase 13
CHEMBL3912
 Ki 7.42 7.42 38.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.61 6.57 245.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.47 6.47 340.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.2 6.2 627.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.07 6.07 857.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.13 5.13 7320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 6.8 nM 8.17 Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 12 Ki = 6.8 nM 8.17 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 25310626
Carbonic anhydrase 9 Ki = 9.8 nM 8.01 Inhibition of human CA9 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 9 Ki = 9.8 nM 8.01 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 25310626
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human CA2 cytosolic isoform preincubated for 15 mins by stopped-fl... 24300919
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 25310626
Carbonic anhydrase 7 Ki = 30.0 nM 7.52 Inhibition of human CA7 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 13 Ki = 38.0 nM 7.42 Inhibition of human CA13 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 1 Ki = 245.0 nM 6.61 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 25310626
Carbonic anhydrase 1 Ki = 295.0 nM 6.53 Inhibition of human CA1 cytosolic isoform preincubated for 15 mins by stopped-fl... 24300919
Carbonic anhydrase 14 Ki = 340.0 nM 6.47 Inhibition of human CA14 preincubated for 15 mins by stopped-flow CO2 hydration ... 24300919
Carbonic anhydrase 4 Ki = 627.0 nM 6.2 Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 6 Ki = 857.0 nM 6.07 Inhibition of human CA6 preincubated for 15 mins by stopped-flow CO2 hydration m... 24300919
Carbonic anhydrase 5A, mitochondrial Ki = 7320.0 nM 5.13 Inhibition of human mitochondrial CA5A preincubated for 15 mins by stopped-flow ... 24300919

Literature References

PubMed DOI Target Context # Activities
25310626 10.1021/jm501314c Oryctolagus cuniculus 3
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 14 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 13 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 12 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 9 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 7 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 6 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 5A, mitochondrial 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 4 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 3 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 2 1
24300919 10.1016/j.bmc.2013.11.016 Carbonic anhydrase 1 1
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

Data from ChEMBL 36 via Core Engine