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Compound Detail

CHEMBL6057396

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CC(=O)Nc1ncc(CN2CCC(=Cc3ccc4c(c3)CNC4=O)CC2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6057396
Phase Preclinical
Structure Type MOL
InChI Key CQBDSUSXMHHYKC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
3.02
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O2S
MW 382.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

Ki 1 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein O-GlcNAcase
CHEMBL5921
 Ki 9.57 9.57 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein O-GlcNAcase Ki = 0.268 nM 9.57 Assay for Determination of KI Values for Inhibition of O-GlcNAcase Activity : Ex... -

Data from ChEMBL 36 via Core Engine