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Compound Detail

CHEMBL2323217

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COC1=C(OC)C(=O)C(CCCO)=C(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2323217
Phase Preclinical
Structure Type MOL
InChI Key ULBHPLYCCOXNOF-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
0.73
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16O5
MW 240.25
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 1.86

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.89 4.855 13000.0 2
Unchecked
CHEMBL612545
 IC50 4.04 4.04 92000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 13000.0 nM 4.89 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 23432053
HL-60 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human mitochondrial gene-knockout HL60 cells ... 23432053
Unchecked IC50 = 92000.0 nM 4.04 Inhibition of tPMET complex in human mitochondrial gene-knockout HL60 cells afte... 23432053

Literature References

PubMed DOI Target Context # Activities
23432053 10.1021/jm301585z HL-60 2
23432053 10.1021/jm301585z Unchecked 2

Data from ChEMBL 36 via Core Engine