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Compound Detail

CHEMBL4203529

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CC(C)(C)CC1C=C(C(=O)O)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203529
Phase Preclinical
Structure Type MOL
InChI Key GQBXLSQNLJGEAP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

462.4
MW (Da)
6.18
ALogP
2
HBA
2
HBD
66.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22Cl2FNO3
MW 462.35
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.07

Activity Summary

IC50 4 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 8.51 7.39 3.1 2
SJSA-1
CHEMBL2366298
 IC50 5.11 5.11 7800.0 1
HCT-116
CHEMBL394
 IC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 3.1 nM 8.51 Inhibition of human MDM2 (1 to 125 residues) and p53 (unknown origin) interactio... 30221935
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 538.2 nM 6.27 Inhibition of human MDM2 (1 to 125 residues) and p53 (unknown origin) interactio... 30221935
SJSA-1 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human SJSA1 cells expressing wild type p53 in... 30221935
HCT-116 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30221935

Literature References

PubMed DOI Target Context # Activities
30221935 10.1021/acs.jmedchem.8b01137 Tumour suppressor p53/oncoprotein Mdm2 8
30221935 10.1021/acs.jmedchem.8b01137 HCT-116 2
30221935 10.1021/acs.jmedchem.8b01137 SJSA-1 1
30221935 10.1021/acs.jmedchem.8b01137 NCI-H1299 1

Data from ChEMBL 36 via Core Engine