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Compound Detail

CHEMBL4282943

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O=C1OCC(c2ccc(C(F)(F)F)cc2)=C1c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282943
Phase Preclinical
Structure Type MOL
InChI Key QKICFKFWESGFAQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

383.2
MW (Da)
4.94
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10BrF3O2
MW 383.16
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.2 5.2 6370.0 1
HepG2
CHEMBL395
 IC50 4.95 4.95 11360.0 1
TERT-RPE1
CHEMBL615013
 IC50 4.79 4.79 16410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6370.0 nM 5.2 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 29223099
HepG2 IC50 = 11360.0 nM 4.95 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29223099
TERT-RPE1 IC50 = 16410.0 nM 4.79 Cytotoxicity against human RPE1 cells assessed as reduction in cell viability af... 29223099

Literature References

PubMed DOI Target Context # Activities
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus aureus 4
29223099 10.1016/j.ejmech.2017.11.078 Klebsiella pneumoniae 4
29223099 10.1016/j.ejmech.2017.11.078 TERT-RPE1 2
29223099 10.1016/j.ejmech.2017.11.078 K562 2
29223099 10.1016/j.ejmech.2017.11.078 HL-60 2
29223099 10.1016/j.ejmech.2017.11.078 PC-3 2
29223099 10.1016/j.ejmech.2017.11.078 HepG2 2
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus epidermidis 2
29223099 10.1016/j.ejmech.2017.11.078 Enterococcus sp. 2
29223099 10.1016/j.ejmech.2017.11.078 Escherichia coli 2
29223099 10.1016/j.ejmech.2017.11.078 Pseudomonas aeruginosa 2
29223099 10.1016/j.ejmech.2017.11.078 BJ 1
29223099 10.1016/j.ejmech.2017.11.078 MCF7 1

Data from ChEMBL 36 via Core Engine