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Compound Detail

CHEMBL443307

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COc1cc(/C=C/C(=O)/C(C(C)=O)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443307
Phase Preclinical
Structure Type MOL
InChI Key CYQLNQIUSPDVHD-OEJNIYAVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.81
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.20
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 C23H22O7
MW 410.42
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.33

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.06 5.06 8800.0 1
PC-3
CHEMBL390
 IC50 4.63 4.63 23400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 8800.0 nM 5.06 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 23400.0 nM 4.63 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