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Compound Detail

CHEMBL2047802

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COc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047802
Phase Preclinical
Structure Type MOL
InChI Key OJQDPXLMKPLZFR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.92
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O5S
MW 337.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.95

Activity Summary

Ki 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.52 8.52 3.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.82 7.82 15.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.38 6.38 413.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.63 5.63 2350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.0 nM 8.52 Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for ... 22721713
Carbonic anhydrase 12 Ki = 3.0 nM 8.52 Inhibition of human recombinant transmembrane CA12 preincubated for 15 mins by s... 22621623
Carbonic anhydrase 9 Ki = 15.0 nM 7.82 Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 9 Ki = 15.0 nM 7.82 Inhibition of human recombinant transmembrane CA9 preincubated for 15 mins by st... 22621623
Carbonic anhydrase 2 Ki = 413.0 nM 6.38 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 2 Ki = 413.0 nM 6.38 Inhibition of human recombinant cytosolic CA2 preincubated for 15 mins by stoppe... 22621623
Carbonic anhydrase 1 Ki = 2350.0 nM 5.63 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 1... 22721713
Carbonic anhydrase 1 Ki = 2350.0 nM 5.63 Inhibition of human recombinant cytosolic CA1 preincubated for 15 mins by stoppe... 22621623

Literature References

PubMed DOI Target Context # Activities
22721713 10.1016/j.bmcl.2012.05.083 MCF7 3
22621623 10.1021/jm300529u Carbonic anhydrase 1 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 1 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 2 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 9 1
23206986 10.1016/j.bmc.2012.11.004 Carbonic anhydrase 12 1
22621623 10.1021/jm300529u MDA-MB-231 1
22621623 10.1021/jm300529u Unchecked 1
22621623 10.1021/jm300529u Carbonic anhydrase 12 1
22621623 10.1021/jm300529u Carbonic anhydrase 9 1
22621623 10.1021/jm300529u Carbonic anhydrase 2 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 1 1
22721713 10.1016/j.bmcl.2012.05.083 MDA-MB-361 1
22721713 10.1016/j.bmcl.2012.05.083 ZR-75-1 1
22721713 10.1016/j.bmcl.2012.05.083 MCF-10A 1
22721713 10.1016/j.bmcl.2012.05.083 SK-BR-3 1
22721713 10.1016/j.bmcl.2012.05.083 Unchecked 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 12 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 9 1
22721713 10.1016/j.bmcl.2012.05.083 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine