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Compound Detail

CHEMBL478687

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COc1ccccc1/C=C1\CC/C(=C\c2ccccc2OC)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478687
Phase Preclinical
Structure Type MOL
InChI Key IOYDQEKSUHPMDT-HBKJEHTGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.53
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.78
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 C21H20O3
MW 320.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.34

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.64 5.64 2300.0 1
PC-3
CHEMBL390
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 2300.0 nM 5.64 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19243951
PC-3 IC50 = 5300.0 nM 5.28 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 19243951

Literature References

PubMed DOI Target Context # Activities
35447343 10.1016/j.bmcl.2022.128743 Staphylococcus aureus 3
35447343 10.1016/j.bmcl.2022.128743 Escherichia coli 2
35447343 10.1016/j.bmcl.2022.128743 Salmonella typhimurium 2
35447343 10.1016/j.bmcl.2022.128743 Enterococcus faecalis 2
19243951 10.1016/j.bmc.2008.10.044 KB 1
19243951 10.1016/j.bmc.2008.10.044 PC-3 1
19243951 10.1016/j.bmc.2008.10.044 No relevant target 1
35447343 10.1016/j.bmcl.2022.128743 Pseudomonas aeruginosa 1
35447343 10.1016/j.bmcl.2022.128743 Candida albicans 1
35447343 10.1016/j.bmcl.2022.128743 Aspergillus fumigatus 1
35447343 10.1016/j.bmcl.2022.128743 Trichophyton rubrum 1
35447343 10.1016/j.bmcl.2022.128743 Unchecked 1
35447343 10.1016/j.bmcl.2022.128743 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine