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Compound Detail

CHEMBL4277580

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Cc1ccc(C2=C(c3ccc(Cl)cc3Cl)C(=O)OC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277580
Phase Preclinical
Structure Type MOL
InChI Key QDKXGCHYNLQUSI-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
4.77
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.75
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 C17H12Cl2O2
MW 319.19
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.17

Activity Summary

IC50 6 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.72 6.72 190.0 1
HL-60
CHEMBL383
 IC50 6.57 6.465 270.0 2
TERT-RPE1
CHEMBL615013
 IC50 6.04 5.52 910.0 2
MCF7
CHEMBL387
 IC50 4.62 4.62 23920.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 190.0 nM 6.72 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 29223099
HL-60 IC50 = 270.0 nM 6.57 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 29223099
HL-60 IC50 = 440.0 nM 6.36 Induction of apoptosis in human HL60 cells assessed as caspase 3/7 activity afte... 29223099
TERT-RPE1 IC50 = 910.0 nM 6.04 Cytotoxicity against human RPE1 cells assessed as reduction in cell viability af... 29223099
TERT-RPE1 IC50 = 10090.0 nM 5.0 Induction of apoptosis in human RPE1 cells assessed as caspase 3/7 activity afte... 29223099
MCF7 IC50 = 23920.0 nM 4.62 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 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 BJ 1
29223099 10.1016/j.ejmech.2017.11.078 MCF7 1

Data from ChEMBL 36 via Core Engine