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Compound Detail

CHEMBL260475

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CN1C(CN2CCOCC2)=Cc2sc(S(N)(=O)=O)cc2S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL260475
Phase Preclinical
Structure Type MOL
InChI Key ROAMQROZNBSUQS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
-0.30
ALogP
7
HBA
1
HBD
110.0
PSA (Ų)
0.77
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 C12H17N3O5S3
MW 379.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.61

Activity Summary

Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.7 9.7 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1995 nM 9.7 Binding affinity to carbonic anhydrase 18380424

Literature References

PubMed DOI Target Context # Activities
18380424 10.1021/jm701255b Unchecked 1

Data from ChEMBL 36 via Core Engine