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Compound Detail

CHEMBL71850

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C=CC(C)(C)c1cc2ccc(O)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71850
Phase Preclinical
Structure Type MOL
InChI Key MZBAWTYBJIIUQC-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.96
ALogP
3
HBA
1
HBD
50.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H14O3
MW 230.26
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 1.65

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
15081008 10.1016/j.bmcl.2004.02.025 Glyceraldehyde-3-phosphate dehydrogenase 1
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