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Compound Detail

CHEMBL414893

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COc1ccc(/C=C/c2cccc(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414893
Phase Preclinical
Structure Type MOL
InChI Key PGUWMMWBXKRYFT-AATRIKPKSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

226.3
MW (Da)
3.57
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O2
MW 226.28
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.33

Literature References

PubMed DOI Target Context # Activities
26402726 10.1016/j.ejmech.2015.09.014 HT-29 5
17316918 10.1016/j.ejmech.2006.12.012 NON-PROTEIN TARGET 2
17316918 10.1016/j.ejmech.2006.12.012 Unchecked 2
26402726 10.1016/j.ejmech.2015.09.014 ADMET 2
28126440 10.1016/j.bmc.2017.01.005 Nuclear factor erythroid 2-related factor 2 2
21215623 10.1016/j.bmcl.2010.12.029 NON-PROTEIN TARGET 1
21215623 10.1016/j.bmcl.2010.12.029 NAD(P)H dehydrogenase [quinone] 1 1
26402726 10.1016/j.ejmech.2015.09.014 HEK293 1
26402726 10.1016/j.ejmech.2015.09.014 MCF7 1

Data from ChEMBL 36 via Core Engine