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Compound Detail

CHEMBL2092837

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O=S(=O)(O)CC1CC[C@@H](CS(=O)(=O)O)C[C@H]1CS(=O)(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2092837
Phase Preclinical
Structure Type MOL
InChI Key ZFKUCQBXDACBMI-NBXIYJJMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
-0.32
ALogP
6
HBA
3
HBD
163.1
PSA (Ų)
0.53
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 C9H18O9S3
MW 366.44
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

Ki 1 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Inositol polyphosphate-5-phosphatase A
CHEMBL4243
 Ki 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Inositol polyphosphate-5-phosphatase A Ki = 3900.0 nM 5.41 Tested for inhibition of 5-phosphatase isolated from human erythrocyte membrane 8411022

Literature References

PubMed DOI Target Context # Activities
8411022 10.1021/jm00072a027 Unchecked 2
8411022 10.1021/jm00072a027 Inositol polyphosphate-5-phosphatase A 1
8411022 10.1021/jm00072a027 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine