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Compound Detail

CHEMBL571106

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COc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(OCc1ccccc1)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571106
Phase Preclinical
Structure Type MOL
InChI Key KVYHBOUDTGYEFL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

590.6
MW (Da)
7.91
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35O8P
MW 590.61
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.99 4.99 10170.0 1
MCF7
CHEMBL387
 IC50 4.97 4.97 10770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 10170.0 nM 4.99 Cytotoxicity against human HeLa cells by MTT assay 19879758
MCF7 IC50 = 10770.0 nM 4.97 Cytotoxicity against human MCF7 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