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Compound Detail

CHEMBL571891

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COCOc1cc(C2CC2c2cc(OC)c(OC)c(OC)c2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571891
Phase Preclinical
Structure Type MOL
InChI Key MEFJUGOHRMJHIR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.97
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O6
MW 374.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.39

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.85 4.85 14010.0 1
HeLa
CHEMBL399
 IC50 4.62 4.62 23960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 14010.0 nM 4.85 Cytotoxicity against human MCF7 cells by MTT assay 19879758
HeLa IC50 = 23960.0 nM 4.62 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