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Compound Detail

CHEMBL428950

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O=C1/C(=C/c2ccc(Br)o2)CCC/C1=C\c1ccc(Br)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428950
Phase Preclinical
Structure Type MOL
InChI Key QWVRXKRVNMVUMU-GFULKKFKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

412.1
MW (Da)
5.62
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12Br2O3
MW 412.08
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.66 4.66 21800.0 1
KB
CHEMBL398
 IC50 4.18 4.18 65800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 21800.0 nM 4.66 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 19243951
KB IC50 = 65800.0 nM 4.18 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19243951

Literature References

PubMed DOI Target Context # Activities
18234497 10.1016/j.bmcl.2007.12.068 J774.A1 1
19243951 10.1016/j.bmc.2008.10.044 KB 1
19243951 10.1016/j.bmc.2008.10.044 PC-3 1
19243951 10.1016/j.bmc.2008.10.044 No relevant target 1

Data from ChEMBL 36 via Core Engine