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Compound Detail

CHEMBL3402177

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COc1ccc(CCC(=O)CC(C)=O)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402177
Phase Preclinical
Structure Type MOL
InChI Key FPGIVNHBGSSKHP-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.18
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18O4
MW 250.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.68

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
25842364 10.1016/j.bmc.2015.03.002 NON-PROTEIN TARGET 3
25842364 10.1016/j.bmc.2015.03.002 DU-145 1
25842364 10.1016/j.bmc.2015.03.002 MCF7 1
25842364 10.1016/j.bmc.2015.03.002 MDA-MB-231 1
25842364 10.1016/j.bmc.2015.03.002 MDCK 1
25842364 10.1016/j.bmc.2015.03.002 ADMET 1
25842364 10.1016/j.bmc.2015.03.002 HEK293 1
27894872 10.1016/j.bmcl.2016.11.047 Escherichia coli 1
27894872 10.1016/j.bmcl.2016.11.047 Staphylococcus aureus 1
27894872 10.1016/j.bmcl.2016.11.047 Mycobacterium tuberculosis 1
31326241 10.1016/j.bmc.2019.07.008 HCT-116 1

Data from ChEMBL 36 via Core Engine