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Compound Detail

CHEMBL4439814

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COc1ccc(/C=C/c2cccc(NC(=O)Nc3cccc(Cl)c3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439814
Phase Preclinical
Structure Type MOL
InChI Key QQABRAFKWCVQPB-CMDGGOBGSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

378.9
MW (Da)
6.16
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClN2O2
MW 378.86
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 6 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HMEC-1
CHEMBL4296433
 IC50 5.7 5.7 2000.0 1
HEK293
CHEMBL614818
 IC50 5.62 5.62 2400.0 1
HT-29
CHEMBL384
 IC50 5.46 5.46 3500.0 1
MCF7
CHEMBL387
 IC50 5.37 5.37 4300.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7700.0 1
HeLa
CHEMBL399
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HMEC-1 IC50 = 2000.0 nM 5.7 Antiproliferative activity against HMEC1 cells incubated for 2 days by MTT assay 30878834
HEK293 IC50 = 2400.0 nM 5.62 Antiproliferative activity against HEK293 cells incubated for 2 days by MTT assa... 30878834
HT-29 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human HT-29 cells incubated for 2 days by MTT... 30878834
MCF7 IC50 = 4300.0 nM 5.37 Antiproliferative activity against human MCF7 cells incubated for 2 days by MTT ... 30878834
A549 IC50 = 7700.0 nM 5.11 Antiproliferative activity against human A549 cells incubated for 2 days by MTT ... 30878834
HeLa IC50 = 11300.0 nM 4.95 Antiproliferative activity against human HeLa cells incubated for 2 days by MTT ... 30878834

Literature References

PubMed DOI Target Context # Activities
30878834 10.1016/j.ejmech.2019.03.012 A549 8
30878834 10.1016/j.ejmech.2019.03.012 Vascular endothelial growth factor receptor 2 6
30878834 10.1016/j.ejmech.2019.03.012 HMEC-1 5
30878834 10.1016/j.ejmech.2019.03.012 HT-29 1
30878834 10.1016/j.ejmech.2019.03.012 MCF7 1
30878834 10.1016/j.ejmech.2019.03.012 HeLa 1
30878834 10.1016/j.ejmech.2019.03.012 HEK293 1
30878834 10.1016/j.ejmech.2019.03.012 Programmed cell death 1 ligand 1 1

Data from ChEMBL 36 via Core Engine