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Compound Detail

CHEMBL5799078

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COc1ccccc1C=C1CCN(Cc2cnc(NC(C)=O)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5799078
Phase Preclinical
Structure Type MOL
InChI Key WVCCPMYQUJSKHL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
3.79
ALogP
5
HBA
1
HBD
54.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O2S
MW 357.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.57

Activity Summary

Ki 1 meas. best 8.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 8.61 8.61 2.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 2.45 nM 8.61 Assay for Determination of KI Values for Inhibition of O-GlcNAcase Activity : Ex... -

Data from ChEMBL 36 via Core Engine