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Compound Detail

CHEMBL4445564

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COc1ccc(CCc2cccc(NC(=O)Nc3cccc(Cl)c3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445564
Phase Preclinical
Structure Type MOL
InChI Key BOKXCVANLRHTQS-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
5.78
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O2
MW 380.88
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 5 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 IC50 5.28 5.28 5300.0 1
MCF7
CHEMBL387
 IC50 5.09 5.09 8200.0 1
HT-29
CHEMBL384
 IC50 4.85 4.85 14000.0 1
HeLa
CHEMBL399
 IC50 4.78 4.78 16500.0 1
HMEC-1
CHEMBL4296433
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 IC50 = 5300.0 nM 5.28 Antiproliferative activity against HEK293 cells incubated for 2 days by MTT assa... 30878834
MCF7 IC50 = 8200.0 nM 5.09 Antiproliferative activity against human MCF7 cells incubated for 2 days by MTT ... 30878834
HT-29 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human HT-29 cells incubated for 2 days by MTT... 30878834
HeLa IC50 = 16500.0 nM 4.78 Antiproliferative activity against human HeLa cells incubated for 2 days by MTT ... 30878834
HMEC-1 IC50 = 50000.0 nM 4.3 Antiproliferative activity against HMEC1 cells incubated for 2 days by MTT assay 30878834

Literature References

PubMed DOI Target Context # Activities
30878834 10.1016/j.ejmech.2019.03.012 A549 6
30878834 10.1016/j.ejmech.2019.03.012 HMEC-1 2
30878834 10.1016/j.ejmech.2019.03.012 Vascular endothelial growth factor receptor 2 2
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