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Compound Detail

CHEMBL219381

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CC(C)(O)C1CC2=C(O1)c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219381
Phase Preclinical
Structure Type MOL
InChI Key CSULKNDCWKWSBM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.72
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.96

Activity Summary

IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.71 5.71 1970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1970.0 nM 5.71 Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay 17249647

Literature References

PubMed DOI Target Context # Activities
17249647 10.1021/jm060849b HL-60 1
17249647 10.1021/jm060849b No relevant target 1

Data from ChEMBL 36 via Core Engine