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Compound Detail

CHEMBL91846

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CC(O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91846
Phase Preclinical
Structure Type MOL
InChI Key CALZSMZYNXWGJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
-0.54
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H21N5O3S
MW 315.40
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sorbitol dehydrogenase
CHEMBL2275
 IC50 6.76 6.76 173.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sorbitol dehydrogenase IC50 = 173.0 nM 6.76 In vitro inhibitory activity against human SDH 11495581

Literature References

PubMed DOI Target Context # Activities
11495581 10.1021/jm0102001 Sorbitol dehydrogenase 1
11495581 10.1021/jm0102001 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine