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Compound Detail

CHEMBL5801913

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CCOc1ccc(C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5801913
Phase Preclinical
Structure Type MOL
InChI Key WBHGRXGQGWICJR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
4.18
ALogP
5
HBA
1
HBD
54.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O2S
MW 371.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.60

Activity Summary

Ki 1 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 8.84 8.84 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 1.45 nM 8.84 Assay for Determination of KI Values for Inhibition of O-GlcNAcase Activity : Ex... -

Data from ChEMBL 36 via Core Engine