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Compound Detail

CHEMBL1630352

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O=C1/C(=C/c2ccc(Br)cc2)Oc2ccc(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1630352
Phase Preclinical
Structure Type MOL
InChI Key AGNXABPJBSLWNH-AUWJEWJLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

317.1
MW (Da)
3.77
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9BrO3
MW 317.14
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.07

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.05 5.05 8970.0 1
MCF7
CHEMBL387
 IC50 4.39 4.39 40900.0 1
A549
CHEMBL392
 IC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 8970.0 nM 5.05 Antiangiogenic activity in HUVEC after 96 hrs by MTT assay 20974505
MCF7 IC50 = 40900.0 nM 4.39 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 20974505
A549 IC50 = 44700.0 nM 4.35 Antiproliferative activity against human A549 cells after 96 hrs by MTT assay 20974505

Literature References

PubMed DOI Target Context # Activities
20974505 10.1016/j.ejmech.2010.09.061 ADMET 2
20974505 10.1016/j.ejmech.2010.09.061 HUVEC 1
20974505 10.1016/j.ejmech.2010.09.061 MCF7 1
20974505 10.1016/j.ejmech.2010.09.061 A549 1

Data from ChEMBL 36 via Core Engine