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Compound Detail

CHEMBL211337

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

Basic Information

ChEMBL ID CHEMBL211337
Phase Preclinical
Structure Type MOL
InChI Key MIPQCGGLMXTKGQ-DXQPUELMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
4.57
ALogP
8
HBA
3
HBD
122.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28O8
MW 468.50
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.31

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.82 5.82 1500.0 1
PC-3
CHEMBL390
 IC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 1500.0 nM 5.82 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 5100.0 nM 5.29 Cytotoxicity against human PC3 cell line 16789753

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z Androgen receptor 2
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