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Compound Detail

CHEMBL4110094

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CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)C[C@@H]2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4110094
Phase Preclinical
Structure Type MOL
InChI Key RUEJCMKVYHPEOF-QMGXLNLGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
-0.88
ALogP
6
HBA
3
HBD
76.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H18N2O3S
MW 246.33
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.75

Activity Summary

Ki 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 0.5 nM 9.3 Enzyme Assay: Enzymatic reactions are carried out in a reaction containing 50 mM... -

Data from ChEMBL 36 via Core Engine