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Compound Detail

CHEMBL4169514

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COc1cc(/C=C/C(=O)c2cccnc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169514
Phase Preclinical
Structure Type MOL
InChI Key WBEAOYAIOBBKHR-GQCTYLIASA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
2.69
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13NO3
MW 255.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.10

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
28810189 10.1016/j.ejmech.2017.07.058 No relevant target 3
28810189 10.1016/j.ejmech.2017.07.058 Glycogen synthase kinase-3 beta 2
28810189 10.1016/j.ejmech.2017.07.058 Amyloid-beta precursor protein 2
28810189 10.1016/j.ejmech.2017.07.058 Protein-glutamine gamma-glutamyltransferase 1
30106292 10.1021/acs.jmedchem.8b00657 Stromal cell-derived factor 1 1
30106292 10.1021/acs.jmedchem.8b00657 No relevant target 1

Data from ChEMBL 36 via Core Engine