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Compound Detail

CHEMBL4454282

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CC(=O)OC[C@H]1OC(NS(=O)(=O)c2ccc(O)cc2)C=C[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454282
Phase Preclinical
Structure Type MOL
InChI Key OQMLCDBLTFXKNA-QMRHZFGWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
0.45
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO8S
MW 385.39
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.73

Activity Summary

Ki 2 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 7.37 7.37 43.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.86 6.86 139.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 43.1 nM 7.37 Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing ... 27423482
Carbonic anhydrase 2 Ki = 139.0 nM 6.86 Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing ... 27423482

Literature References

PubMed DOI Target Context # Activities
27423482 10.1016/j.bmcl.2016.07.015 Carbonic anhydrase 12 1
27423482 10.1016/j.bmcl.2016.07.015 Carbonic anhydrase 9 1
27423482 10.1016/j.bmcl.2016.07.015 Carbonic anhydrase 2 1
27423482 10.1016/j.bmcl.2016.07.015 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine