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Compound Detail

CHEMBL5833418

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CC(=O)Nc1ncc(CN2CCC(=Cc3ccc(C(=O)N(C)C)cc3)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5833418
Phase Preclinical
Structure Type MOL
InChI Key FIMJOBIPUOUTTE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.48
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N4O2S
MW 398.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.72

Activity Summary

Ki 1 meas. best 9.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 9.93 9.93 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 0.117 nM 9.93 Assay for Determination of KI Values for Inhibition of O-GlcNAcase Activity : Ex... -

Data from ChEMBL 36 via Core Engine