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Compound Detail

CHEMBL1800227

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C=C(C)CCOc1ccc(C(C)=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800227
Phase Preclinical
Structure Type MOL
InChI Key ZNDRTUVSOVWOAW-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
2.94
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16O3
MW 220.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.16

Literature References

PubMed DOI Target Context # Activities
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
21696954 10.1016/j.bmcl.2011.05.089 A549 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1

Data from ChEMBL 36 via Core Engine