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Compound Detail

CHEMBL4290802

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Cc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290802
Phase Preclinical
Structure Type MOL
InChI Key MYJDILBEHQETMF-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)
4.23
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.77
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 C17H13BrO2
MW 329.19
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.24

Activity Summary

IC50 7 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.54 6.53 290.0 2
HL-60
CHEMBL383
 IC50 6.19 5.875 650.0 2
TERT-RPE1
CHEMBL615013
 IC50 6.01 5.55 970.0 2
MCF7
CHEMBL387
 IC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 290.0 nM 6.54 Induction of apoptosis in human K562 cells assessed as caspase 3/7 activity afte... 29223099
K562 IC50 = 300.0 nM 6.52 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 29223099
HL-60 IC50 = 650.0 nM 6.19 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 29223099
TERT-RPE1 IC50 = 970.0 nM 6.01 Cytotoxicity against human RPE1 cells assessed as reduction in cell viability af... 29223099
HL-60 IC50 = 2770.0 nM 5.56 Induction of apoptosis in human HL60 cells assessed as caspase 3/7 activity afte... 29223099
TERT-RPE1 IC50 = 8160.0 nM 5.09 Induction of apoptosis in human RPE1 cells assessed as caspase 3/7 activity afte... 29223099
MCF7 IC50 = 14800.0 nM 4.83 Cytotoxicity against human MCF7 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