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Compound Detail

CHEMBL3793646

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COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793646
Phase Preclinical
Structure Type MOL
InChI Key VJSCHQMOTSXAKB-YCRREMRBSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
1.97
ALogP
5
HBA
4
HBD
99.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO5
MW 329.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.41

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
28073674 10.1016/j.bmcl.2016.12.073 HCCLM3 6
26974386 10.1016/j.ejmech.2016.02.044 Unchecked 5
38665828 10.1039/d3md00455d PC-12 4
38665828 10.1039/d3md00455d HT-22 4
28073674 10.1016/j.bmcl.2016.12.073 Huh-7 3
28073674 10.1016/j.bmcl.2016.12.073 Unchecked 2
28073674 10.1016/j.bmcl.2016.12.073 MAP kinase p38 2
26974386 10.1016/j.ejmech.2016.02.044 Beta-glucosidase 1
26974386 10.1016/j.ejmech.2016.02.044 Alpha amylase 1
28073674 10.1016/j.bmcl.2016.12.073 Transcription factor p65 1
28073674 10.1016/j.bmcl.2016.12.073 Mitogen-activated protein kinase; ERK1/ERK2 1
38665828 10.1039/d3md00455d Glutamate NMDA receptor; GRIN1/GRIN2B 1

Data from ChEMBL 36 via Core Engine