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Compound Detail

CHEMBL192267

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COc1cc2c(cc1OC)CC(=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192267
Phase Preclinical
Structure Type MOL
InChI Key KJPMWVKPVCVZNK-UHFFFAOYSA-N
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
1.76
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14O3
MW 206.24
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.82

Activity Summary

IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
15658857 10.1021/jm049536b Cytochrome P450 2A6 1
15658857 10.1021/jm049536b Cytochrome P450 2A5 1
15658857 10.1021/jm049536b ADMET 1
19110342 10.1016/j.ejmech.2008.11.010 Cytochrome P450 2A5 1
19110342 10.1016/j.ejmech.2008.11.010 Cytochrome P450 2A6 1

Data from ChEMBL 36 via Core Engine