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Compound Detail

CHEMBL3686729

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OC[C@H]1O[C@@H]2SC(N3CCOCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3686729
Phase Preclinical
Structure Type MOL
InChI Key CKBSVCZSRJACJT-VVULQXIFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
-1.77
ALogP
8
HBA
3
HBD
94.8
PSA (Ų)
0.53
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 C11H18N2O5S
MW 290.34
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.06

Activity Summary

Ki 1 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 6.54 6.54 289.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 289.0 nM 6.54 Fluorescence-Based Assay: Enzymatic reactions were carried out in a reaction con... -

Data from ChEMBL 36 via Core Engine