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Compound Detail

CHEMBL218902

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CC(/C=C/C(=O)NO)=C\C1(C)CCc2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218902
Phase Preclinical
Structure Type MOL
InChI Key YYVRGBYAEQRXSD-NJHWEWLZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.83
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO3
MW 285.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.04

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3000.0 nM 5.52 Antiproliferative activity against H661 cells 16904890

Literature References

PubMed DOI Target Context # Activities
16904890 10.1016/j.bmcl.2006.07.080 NON-PROTEIN TARGET 1
16904890 10.1016/j.bmcl.2006.07.080 Histone H4 1

Data from ChEMBL 36 via Core Engine