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Compound Detail

CHEMBL5884680

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COc1cccc(C=C2CCN(Cc3cnc(NC(C)=O)s3)CC2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5884680
Phase Preclinical
Structure Type MOL
InChI Key ZMVGLCMINMQJPH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

387.5
MW (Da)
3.80
ALogP
6
HBA
1
HBD
63.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O3S
MW 387.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

Ki 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 3.4 nM 8.47 Assay for Determination of KI Values for Inhibition of O-GlcNAcase Activity : Ex... -

Data from ChEMBL 36 via Core Engine