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Compound Detail

CHEMBL5418298

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O=C(c1ccc(Cl)cc1)C(c1ccc(F)cc1Cl)N(C(=O)CCC(=O)N1CCNCC1)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418298
Phase Preclinical
Structure Type MOL
InChI Key POLUTPKUGFNVJI-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

576.9
MW (Da)
5.96
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25Cl3FN3O3
MW 576.88
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 6.27
Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 6.64 6.64 230.0 1
SH-SY5Y
CHEMBL614910
 IC50 6.27 6.27 540.0 1
SJSA-1
CHEMBL2366298
 IC50 6.24 6.24 580.0 1
HCT-116
CHEMBL394
 IC50 6.17 6.17 680.0 1
Protein Mdm4
CHEMBL1255126
 Ki 5.61 5.61 2450.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14010.0 1
L02
CHEMBL4296457
 IC50 4.8 4.8 15930.0 1
BEAS-2B
CHEMBL4296403
 IC50 4.75 4.75 17960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Ki = 230.0 nM 6.64 Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibi... 36989812
SH-SY5Y IC50 = 540.0 nM 6.27 Antiproliferative activity against human SH-SY5Y cells overexpressing MDMX asses... 36989812
SJSA-1 IC50 = 580.0 nM 6.24 Antiproliferative activity against human SJSA-1 cells overexpressing MDM2 assess... 36989812
HCT-116 IC50 = 680.0 nM 6.17 Antiproliferative activity against human HCT-116 cells overexpressing MDM2 asses... 36989812
Protein Mdm4 Ki = 2450.0 nM 5.61 Binding affinity to MDMX (1 to 118 residues) (unknown origin) assessed as inhibi... 36989812
Unchecked IC50 = 14010.0 nM 4.85 Antiproliferative activity against human HCT116-p53-null cells overexpressing MD... 36989812
L02 IC50 = 15930.0 nM 4.8 Cytotoxicity against human LO2 cells incubated for 72 hrs by CCK-8 assay 36989812
BEAS-2B IC50 = 17960.0 nM 4.75 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 8
36989812 10.1016/j.ejmech.2023.115282 SH-SY5Y 8
36989812 10.1016/j.ejmech.2023.115282 Unchecked 8
36989812 10.1016/j.ejmech.2023.115282 Cellular tumor antigen p53 3
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 SJSA-1 1
36989812 10.1016/j.ejmech.2023.115282 BEAS-2B 1
36989812 10.1016/j.ejmech.2023.115282 L02 1
36989812 10.1016/j.ejmech.2023.115282 Tumour suppressor p53/oncoprotein Mdm2 1

Data from ChEMBL 36 via Core Engine