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Compound Detail

CHEMBL3647379

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C[C@H](O)[C@H]1O[C@@H]2SC(N3CCCC3)=N[C@@H]2[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647379
Phase Preclinical
Structure Type MOL
InChI Key JKXGVHFLNYNPSU-OVHRRVLLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
-0.62
ALogP
7
HBA
3
HBD
85.5
PSA (Ų)
0.60
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 C12H20N2O4S
MW 288.37
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.30

Activity Summary

Ki 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 9.28 9.28 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 0.53 nM 9.28 Inhibition Assay: Enzymatic reactions are carried out in a reaction containing 5... -

Data from ChEMBL 36 via Core Engine