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Compound Detail

CHEMBL585161

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COc1ccc(C2CC2c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585161
Phase Preclinical
Structure Type MOL
InChI Key DDVMPNMTLUYSBW-UHFFFAOYSA-L
Parent Compound CHEMBL1208376
Active Moiety CHEMBL1208376
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.46
ALogP
6
HBA
2
HBD
103.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21Na2O8P
MW 454.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.74

Activity Summary

IC50 2 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.53 6.53 297.0 1
HeLa
CHEMBL399
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 297.0 nM 6.53 Cytotoxicity against human MCF7 cells by MTT assay 19879758
HeLa IC50 = 370.0 nM 6.43 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