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Compound Detail

CHEMBL5426939

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CN(C)C1CCN(C(=O)CCC(=O)N(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)c2ccc(F)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426939
Phase Preclinical
Structure Type MOL
InChI Key AOHYGLVYDHZUJK-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

619.0
MW (Da)
7.08
ALogP
4
HBA
0
HBD
60.9
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31Cl3FN3O3
MW 618.96
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.40

Activity Summary

IC50 6 meas. best 6.19
Ki 2 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 6.55 6.55 280.0 1
SJSA-1
CHEMBL2366298
 IC50 6.19 6.19 640.0 1
SH-SY5Y
CHEMBL614910
 IC50 6.16 6.16 690.0 1
HCT-116
CHEMBL394
 IC50 6.14 6.14 720.0 1
Protein Mdm4
CHEMBL1255126
 Ki 5.46 5.46 3460.0 1
L02
CHEMBL4296457
 IC50 4.9 4.9 12650.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.87 13620.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.79 4.79 16310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Ki = 280.0 nM 6.55 Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibi... 36989812
SJSA-1 IC50 = 640.0 nM 6.19 Antiproliferative activity against human SJSA-1 cells overexpressing MDM2 assess... 36989812
SH-SY5Y IC50 = 690.0 nM 6.16 Antiproliferative activity against human SH-SY5Y cells overexpressing MDMX asses... 36989812
HCT-116 IC50 = 720.0 nM 6.14 Antiproliferative activity against human HCT-116 cells overexpressing MDM2 asses... 36989812
Protein Mdm4 Ki = 3460.0 nM 5.46 Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibi... 36989812
L02 IC50 = 12650.0 nM 4.9 Cytotoxicity against human LO2 cells incubated for 72 hrs by CCK-8 assay 36989812
Unchecked IC50 = 13620.0 nM 4.87 Antiproliferative activity against human HCT116-p53-null cells overexpressing MD... 36989812
BEAS-2B IC50 = 16310.0 nM 4.79 Cytotoxicity against human BEAS-2B cells incubated for 72 hrs by CCK-8 assay 36989812

Literature References

PubMed DOI Target Context # Activities
36989812 10.1016/j.ejmech.2023.115282 HCT-116 4
36989812 10.1016/j.ejmech.2023.115282 SH-SY5Y 4
36989812 10.1016/j.ejmech.2023.115282 E3 ubiquitin-protein ligase Mdm2 1
36989812 10.1016/j.ejmech.2023.115282 Protein Mdm4 1
36989812 10.1016/j.ejmech.2023.115282 Unchecked 1
36989812 10.1016/j.ejmech.2023.115282 SJSA-1 1
36989812 10.1016/j.ejmech.2023.115282 BEAS-2B 1
36989812 10.1016/j.ejmech.2023.115282 L02 1

Data from ChEMBL 36 via Core Engine