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Compound Detail

CHEMBL141006

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COc1cc(=O)oc2cc3occc3cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141006
Phase Preclinical
Structure Type MOL
InChI Key IFBJMRYEEKIECT-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
2.55
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H8O4
MW 216.19
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness 0.98

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.89 5.89 1300.0 1
A-431
CHEMBL614069
 IC50 5.45 5.45 3550.0 1
HeLa
CHEMBL399
 IC50 5.37 5.37 4230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1300.0 nM 5.89 Compound was evaluated for cell growth inhibition against HL 60 cell line by irr... 8893844
A-431 IC50 = 3550.0 nM 5.45 Compound was evaluated for cell growth inhibition against A 431 cell line by irr... 8893844
HeLa IC50 = 4230.0 nM 5.37 Compound was evaluated for cell growth inhibition against HeLa cell line by irra... 8893844

Literature References

PubMed DOI Target Context # Activities
8893844 10.1021/jm960117r Nucleic Acid 2
8893844 10.1021/jm960117r HL-60 1
8893844 10.1021/jm960117r HeLa 1
8893844 10.1021/jm960117r A-431 1
8893844 10.1021/jm960117r Cavia porcellus 1

Data from ChEMBL 36 via Core Engine