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Compound Detail

CHEMBL476631

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O=C(/C=C/c1ccc2ccccc2c1)/C=C/c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476631
Phase Preclinical
Structure Type MOL
InChI Key CKKPHXZAMHRIFO-JOBJLJCHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
6.29
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.40
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 C25H18O
MW 334.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.14

Activity Summary

IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 4.4 4.4 39700.0 1
KB
CHEMBL398
 IC50 4.16 4.16 69200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 39700.0 nM 4.4 Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay 19243951
KB IC50 = 69200.0 nM 4.16 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19243951

Literature References

PubMed DOI Target Context # Activities
19243951 10.1016/j.bmc.2008.10.044 BGC-823 1
19243951 10.1016/j.bmc.2008.10.044 KB 1
19243951 10.1016/j.bmc.2008.10.044 No relevant target 1

Data from ChEMBL 36 via Core Engine