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Compound Detail

CHEMBL1950387

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COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1950387
Phase Preclinical
Structure Type MOL
InChI Key YKKLGUWECWKQPJ-JXMROGBWSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
4.35
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13BrO2
MW 317.18
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.43

Activity Summary

EC50 2 meas. best 4.65
IC50 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C6
CHEMBL614657
 EC50 4.65 4.65 22300.0 1
U-251
CHEMBL615022
 EC50 4.49 4.49 32100.0 1
A549
CHEMBL392
 IC50 4.47 4.47 34210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C6 EC50 = 22300.0 nM 4.65 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-251 EC50 = 32100.0 nM 4.49 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780
A549 IC50 = 34210.0 nM 4.47 Cytotoxicity against human A549 cells assessed as total cell protein after 48 hr... 22386368

Literature References

PubMed DOI Target Context # Activities
28582669 10.1016/j.ejmech.2017.05.026 Mycobacterium tuberculosis 4
31978780 10.1016/j.ejmech.2019.111981 Unchecked 3
28434763 10.1016/j.bmcl.2017.04.010 Unchecked 2
28434763 10.1016/j.bmcl.2017.04.010 Vero 1
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides chelonae 1
28582669 10.1016/j.ejmech.2017.05.026 Mycobacteroides abscessus 1
28582669 10.1016/j.ejmech.2017.05.026 Unchecked 1
28582669 10.1016/j.ejmech.2017.05.026 Mycolicibacterium smegmatis 1
28582669 10.1016/j.ejmech.2017.05.026 Staphylococcus aureus 1
28582669 10.1016/j.ejmech.2017.05.026 Escherichia coli 1
28582669 10.1016/j.ejmech.2017.05.026 Candida albicans 1
22386368 10.1016/j.ejmech.2012.02.023 MCF7 1
28434763 10.1016/j.bmcl.2017.04.010 THP-1 1
28434763 10.1016/j.bmcl.2017.04.010 Leishmania infantum 1
22608392 10.1016/j.bmcl.2012.04.108 3T3-L1 1
22386368 10.1016/j.ejmech.2012.02.023 SW480 1
22386368 10.1016/j.ejmech.2012.02.023 NON-PROTEIN TARGET 1
22386368 10.1016/j.ejmech.2012.02.023 A549 1
22386368 10.1016/j.ejmech.2012.02.023 Transcription factor p65 1

Data from ChEMBL 36 via Core Engine