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Compound Detail

CHEMBL5196857

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

Basic Information

ChEMBL ID CHEMBL5196857
Phase Preclinical
Structure Type MOL
InChI Key BOYCHYHLISHJKG-LJQIRTBHSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

605.5
MW (Da)
7.44
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32Cl2F2N2O4
MW 605.51
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.59

Activity Summary

IC50 9 meas. best 8.22
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
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 8.22 8.22 6.0 1
HCT-116
CHEMBL394
 IC50 7.22 7.22 60.1 1
NCI-H460
CHEMBL396
 IC50 6.57 6.57 270.0 1
RKO
CHEMBL614879
 IC50 6.3 6.3 500.0 1
U2OS
CHEMBL615023
 IC50 6.19 6.19 640.0 1
MCF7
CHEMBL387
 IC50 5.73 5.73 1870.0 1
HEK293
CHEMBL614818
 IC50 5.56 5.56 2730.0 1
Unchecked
CHEMBL612545
 Ki 5.37 5.37 4262.0 1
SW480
CHEMBL612544
 IC50 5.09 5.09 8190.0 1
HeLa
CHEMBL399
 IC50 4.98 4.98 10500.0 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
E3 ubiquitin-protein ligase Mdm2 IC50 = 6.0 nM 8.22 Inhibition of MDM2 (unknown origin) 35420431
HCT-116 IC50 = 60.1 nM 7.22 Cytotoxicity against human HCT-116 cells expressing wild type p53 and MDM2 asses... 35420431
NCI-H460 IC50 = 270.0 nM 6.57 Cytotoxicity against human NCI-H460 cells expressing wild type p53 assessed as c... 35420431
RKO IC50 = 500.0 nM 6.3 Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell g... 35420431
U2OS IC50 = 640.0 nM 6.19 Cytotoxicity against human U2OS cells expressing wild type p53 assessed as cell ... 35420431
MCF7 IC50 = 1870.0 nM 5.73 Cytotoxicity against human MCF7 cells expressing wild type p53 assessed as cell ... 35420431
HEK293 IC50 = 2730.0 nM 5.56 Cytotoxicity against HEK293 cells assessed as cell growth inhibition incubated f... 35420431
Unchecked Ki = 4262.0 nM 5.37 Displacement of 5-FAM labeled PDI peptide from MDM4 C17S mutant (14 to 111 resid... 35420431
SW480 IC50 = 8190.0 nM 5.09 Cytotoxicity against human SW480 cells harbouring mutant p53 assessed as cell gr... 35420431
HeLa IC50 = 10500.0 nM 4.98 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 RKO 15
35420431 10.1021/acs.jmedchem.2c00095 Unchecked 8
35420431 10.1021/acs.jmedchem.2c00095 E3 ubiquitin-protein ligase Mdm2 2
35420431 10.1021/acs.jmedchem.2c00095 HCT-116 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
35420431 10.1021/acs.jmedchem.2c00095 HEK293 1

Data from ChEMBL 36 via Core Engine