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Compound Detail

CHEMBL221550

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CC(C)C(=O)OC1CC2=C(OC1(C)C)c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221550
Phase Preclinical
Structure Type MOL
InChI Key OUUJYAPBJRGWTP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.93
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.62
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 C19H20O5
MW 328.36
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.93

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 240.0 nM 6.62 Cytotoxicity against human promyelocytic leukemia HL60 cell line by MTT assay 17249647

Literature References

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

Data from ChEMBL 36 via Core Engine