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Compound Detail

CHEMBL3347643

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CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(Cl)c1OCC(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347643
Phase Preclinical
Structure Type MOL
InChI Key RKKFQJXGAQWHBZ-YVLHZVERSA-N
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

428.9
MW (Da)
4.10
ALogP
6
HBA
0
HBD
77.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClN2O5
MW 428.87
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 6.07
EC50 1 meas. best 6.08
Ki 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Mdm4
CHEMBL1255126
 Ki 6.11 6.11 780.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 EC50 6.08 6.08 840.0 1
Protein Mdm4
CHEMBL1255126
 IC50 6.07 6.07 847.4 1
SH-SY5Y
CHEMBL614910
 IC50 4.89 4.89 12940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein Mdm4 Ki = 780.0 nM 6.11 Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibi... 36989812
E3 ubiquitin-protein ligase Mdm2 EC50 = 840.0 nM 6.08 Inhibition of human recombinant MDMX (1 to 185) after 30 mins by fluorescence po... -
Protein Mdm4 IC50 = 847.4 nM 6.07 Inhibition of MDM4 in human SH-SY5Y cells assessed as reduction in MDM4 interact... 28921985
SH-SY5Y IC50 = 12940.0 nM 4.89 Antiproliferative activity against human SH-SY5Y cells overexpressing MDMX asses... 36989812

Literature References

PubMed DOI Target Context # Activities
28921985 10.1021/acs.jmedchem.7b00912 Protein Mdm4 8
29775303 10.1021/acs.jmedchem.8b00004 Protein Mdm4 8
29775303 10.1021/acs.jmedchem.8b00004 U-87 MG 6
28921985 10.1021/acs.jmedchem.7b00912 SH-SY5Y 2
29775303 10.1021/acs.jmedchem.8b00004 E3 ubiquitin-protein ligase Mdm2 2
- 10.1039/C0MD00238K E3 ubiquitin-protein ligase Mdm2 1
28921985 10.1021/acs.jmedchem.7b00912 U-87 MG 1
28921985 10.1021/acs.jmedchem.7b00912 E3 ubiquitin-protein ligase Mdm2 1
36989812 10.1016/j.ejmech.2023.115282 SH-SY5Y 1
36989812 10.1016/j.ejmech.2023.115282 Protein Mdm4 1

Data from ChEMBL 36 via Core Engine