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Compound Detail

CHEMBL393996

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COc1ccc(-c2ccc(/C=C(\Br)C(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393996
Phase Preclinical
Structure Type MOL
InChI Key ZAOXSFCULZDEML-KSEXSDGBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.4
MW (Da)
6.65
ALogP
2
HBA
1
HBD
46.5
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27BrO3
MW 467.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NB-4
CHEMBL614188
 IC50 4.75 4.75 17900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NB-4 IC50 = 17900.0 nM 4.75 Antiproliferative activity against human NB4 cells after 72 hrs 17512204

Literature References

PubMed DOI Target Context # Activities
17512204 10.1016/j.bmc.2007.04.057 IGROV-1 3
17512204 10.1016/j.bmc.2007.04.057 NON-PROTEIN TARGET 1
17512204 10.1016/j.bmc.2007.04.057 NB-4 1

Data from ChEMBL 36 via Core Engine