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Compound Detail

CHEMBL4066666

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COc1ccc2c(=O)c3cc(O)ccc3oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066666
Phase Preclinical
Structure Type MOL
InChI Key SUPZWIYUVNTNPI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
2.66
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.67
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 C14H10O4
MW 242.23
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.60

Activity Summary

IC50 2 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.63 4.63 23400.0 1
COLO 320
CHEMBL614257
 IC50 4.03 4.03 93700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 23400.0 nM 4.63 Antiproliferative activity against human MCF7 cells after 48 hrs by CCK8 assay 28376372
COLO 320 IC50 = 93700.0 nM 4.03 Antiproliferative activity against human COLO320 cells after 48 hrs by CCK8 assa... 28376372

Literature References

PubMed DOI Target Context # Activities
28376372 10.1016/j.ejmech.2017.03.068 MDA-MB-231 1
28376372 10.1016/j.ejmech.2017.03.068 MCF7 1
28376372 10.1016/j.ejmech.2017.03.068 HepG2 1
28376372 10.1016/j.ejmech.2017.03.068 K562 1
28376372 10.1016/j.ejmech.2017.03.068 COLO 320 1

Data from ChEMBL 36 via Core Engine