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Compound Detail

CHEMBL79472

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CC(C)(C)C(=O)Nc1c(OC(=O)C(C)(C)C)ccc2nc(S(N)(=O)=O)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79472
Phase Preclinical
Structure Type MOL
InChI Key NBSJXXKTURQJRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.88
ALogP
7
HBA
2
HBD
128.4
PSA (Ų)
0.59
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 C17H23N3O5S2
MW 413.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 32.0 nM 7.5 In vitro inhibition of human Carbonic Anhydrase II 2810337

Literature References

PubMed DOI Target Context # Activities
2810337 10.1021/jm00131a011 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine