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Compound Detail

CHEMBL478689

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Cc1ccc(C)c(/C=C/C(=O)/C=C/c2cc(C)ccc2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478689
Phase Preclinical
Structure Type MOL
InChI Key WWVYNVDDXVPREQ-WGDLNXRISA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
5.22
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.71
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O
MW 290.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.15

Activity Summary

IC50 4 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.28 5.28 5200.0 1
HeLa
CHEMBL399
 IC50 5.21 5.21 6100.0 1
CNE
CHEMBL613824
 IC50 4.75 4.75 17700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 5200.0 nM 5.28 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 19243951
HeLa IC50 = 6100.0 nM 5.21 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19243951
CNE IC50 = 17700.0 nM 4.75 Cytotoxicity against human CNE cells after 72 hrs by MTT assay 19243951

Literature References

PubMed DOI Target Context # Activities
19243951 10.1016/j.bmc.2008.10.044 CNE 1
19243951 10.1016/j.bmc.2008.10.044 NON-PROTEIN TARGET 1
19243951 10.1016/j.bmc.2008.10.044 PC-3 1
19243951 10.1016/j.bmc.2008.10.044 HeLa 1
19243951 10.1016/j.bmc.2008.10.044 No relevant target 1

Data from ChEMBL 36 via Core Engine