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Compound Detail

CHEMBL570063

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COCOc1cc(C#Cc2cc(OC)c(OC)c(OC)c2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL570063
Phase Preclinical
Structure Type MOL
InChI Key PEYQMQZFOFMQSV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.10
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.07

Activity Summary

IC50 2 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.59 4.59 25630.0 1
HeLa
CHEMBL399
 IC50 4.57 4.57 26810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 25630.0 nM 4.59 Cytotoxicity against human MCF7 cells by MTT assay 19879758
HeLa IC50 = 26810.0 nM 4.57 Cytotoxicity against human HeLa cells by MTT assay 19879758

Literature References

PubMed DOI Target Context # Activities
19879758 10.1016/j.bmcl.2009.10.064 HeLa 1
19879758 10.1016/j.bmcl.2009.10.064 MCF7 1

Data from ChEMBL 36 via Core Engine