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Compound Detail

CHEMBL5086296

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CN(C)c1ccc(/C=C/c2ccccc2NC(=O)c2cccnn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086296
Phase Preclinical
Structure Type MOL
InChI Key BBAKBLZYYOLQCS-FMIVXFBMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
3.97
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O
MW 344.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.26

Activity Summary

Kd 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-synuclein
CHEMBL6152
 Kd 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-synuclein Kd = 140.0 nM 6.85 Binding affinity to recombinant human alpha-syn aggregates assessed as dissociat... 34624824

Literature References

PubMed DOI Target Context # Activities
34624824 10.1016/j.ejmech.2021.113887 Alpha-synuclein 1

Data from ChEMBL 36 via Core Engine