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Compound Detail

CHEMBL2286103

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CCOC(=O)C1=C(c2ccccc2)OC(CC)C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2286103
Phase Preclinical
Structure Type MOL
InChI Key JIIDXWVQFJHIRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.97
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20O4
MW 288.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.37

Activity Summary

IC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotiana tabacum
CHEMBL613059
 IC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotiana tabacum IC50 = 740.0 nM 6.13 Inhibition of colored carotenoid formation in Nicotiana tabacum (tobacco) -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.21.473 Nicotiana tabacum 2

Data from ChEMBL 36 via Core Engine