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Compound Detail

CHEMBL211758

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CCOC(=O)CC/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211758
Phase Preclinical
Structure Type MOL
InChI Key BZPLMAHIAVJBIZ-GPYBEYRKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
4.87
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30O8
MW 482.53
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.28

Activity Summary

IC50 2 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.68 5.68 2100.0 1
PC-3
CHEMBL390
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 2100.0 nM 5.68 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 6300.0 nM 5.2 Cytotoxicity against human PC3 cell line 16789753

Literature References

PubMed DOI Target Context # Activities
25753330 10.1016/j.bmc.2015.02.003 Epidermal growth factor receptor 2
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1
25753330 10.1016/j.bmc.2015.02.003 Unchecked 1
25753330 10.1016/j.bmc.2015.02.003 NCI-H1975 1

Data from ChEMBL 36 via Core Engine