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Compound Detail

CHEMBL4170815

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COC1CC(=O)c2cc(C)ccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170815
Phase Preclinical
Structure Type MOL
InChI Key DBAVABAMOINEGH-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

204.2
MW (Da)
1.78
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H12O3
MW 204.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.94

Literature References

PubMed DOI Target Context # Activities
29975532 10.1021/acs.jnatprod.7b00938 A549 1
29975532 10.1021/acs.jnatprod.7b00938 MDA-MB-231 1
29975532 10.1021/acs.jnatprod.7b00938 HepG2 1

Data from ChEMBL 36 via Core Engine