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Compound Detail

CHEMBL555771

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Cc1cn(-c2cccc(OCCOS(N)(=O)=O)c2)cn1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL555771
Phase Preclinical
Structure Type MOL
InChI Key XFVROXHUGHFACB-UHFFFAOYSA-N
Parent Compound CHEMBL1196011
Active Moiety CHEMBL1196011
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

297.3
MW (Da)
0.78
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.79
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 C12H16ClN3O4S
MW 333.80
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL2096971
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase IC50 = 210.0 nM 6.68 Bovine erythrocyte carbonic anhydrase inhibitory activity of the compound. 1479580

Literature References

PubMed DOI Target Context # Activities
1479580 10.1021/jm00104a003 ADMET 3
1479580 10.1021/jm00104a003 No relevant target 2
1479580 10.1021/jm00104a003 Carbonic anhydrase 1

Data from ChEMBL 36 via Core Engine