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Compound Detail

CHEMBL5205792

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COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccc(O)cc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205792
Phase Preclinical
Structure Type MOL
InChI Key KKSWCPFEKSWJCE-HYPAZGOZSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

726.6
MW (Da)
7.91
ALogP
6
HBA
5
HBD
119.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H39Cl2F2N3O5
MW 726.65
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.56

Activity Summary

IC50 7 meas. best 6.83
Ki 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 8.8 8.8 1.6 1
HCT-116
CHEMBL394
 IC50 6.83 6.83 147.0 1
U2OS
CHEMBL615023
 IC50 6.3 6.3 500.0 1
RKO
CHEMBL614879
 IC50 6.22 6.22 600.0 1
NCI-H460
CHEMBL396
 IC50 6.17 6.17 670.0 1
MCF7
CHEMBL387
 IC50 6.08 6.08 830.0 1
Unchecked
CHEMBL612545
 Ki 5.69 5.69 2035.0 1
SW480
CHEMBL612544
 IC50 5.43 5.43 3750.0 1
HeLa
CHEMBL399
 IC50 5.18 5.18 6560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Ki = 1.6 nM 8.8 Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown... 35420431
HCT-116 IC50 = 147.0 nM 6.83 Cytotoxicity against human HCT-116 cells expressing wild type p53 and MDM2 asses... 35420431
U2OS IC50 = 500.0 nM 6.3 Cytotoxicity against human U2OS cells expressing wild type p53 assessed as cell ... 35420431
RKO IC50 = 600.0 nM 6.22 Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell g... 35420431
NCI-H460 IC50 = 670.0 nM 6.17 Cytotoxicity against human NCI-H460 cells expressing wild type p53 assessed as c... 35420431
MCF7 IC50 = 830.0 nM 6.08 Cytotoxicity against human MCF7 cells expressing wild type p53 assessed as cell ... 35420431
Unchecked Ki = 2035.0 nM 5.69 Displacement of 5-FAM labeled PDI peptide from MDM4 C17S mutant (14 to 111 resid... 35420431
SW480 IC50 = 3750.0 nM 5.43 Cytotoxicity against human SW480 cells harbouring mutant p53 assessed as cell gr... 35420431
HeLa IC50 = 6560.0 nM 5.18 Cytotoxicity against human HeLa cells harbouring unstable p53 assessed as cell g... 35420431

Literature References

PubMed DOI Target Context # Activities
35420431 10.1021/acs.jmedchem.2c00095 HCT-116 1
35420431 10.1021/acs.jmedchem.2c00095 Unchecked 1
35420431 10.1021/acs.jmedchem.2c00095 E3 ubiquitin-protein ligase Mdm2 1
35420431 10.1021/acs.jmedchem.2c00095 RKO 1
35420431 10.1021/acs.jmedchem.2c00095 MCF7 1
35420431 10.1021/acs.jmedchem.2c00095 NCI-H460 1
35420431 10.1021/acs.jmedchem.2c00095 U2OS 1
35420431 10.1021/acs.jmedchem.2c00095 HeLa 1
35420431 10.1021/acs.jmedchem.2c00095 SW480 1

Data from ChEMBL 36 via Core Engine