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Compound Detail

CHEMBL221022

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CC(=O)OC1=C(CC2OC2(C)C)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221022
Phase Preclinical
Structure Type MOL
InChI Key PPGZLUDRVSGAPC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.45
ALogP
5
HBA
0
HBD
73.0
PSA (Ų)
0.63
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 C17H16O5
MW 300.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.64

Activity Summary

IC50 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.72 5.72 1890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1890.0 nM 5.72 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