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Compound Detail

CHEMBL5176086

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COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccccn2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5176086
Phase Preclinical
Structure Type MOL
InChI Key MKFAZOWTXPCVFJ-GXFZAZKKSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

711.6
MW (Da)
7.60
ALogP
6
HBA
4
HBD
112.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H38Cl2F2N4O4
MW 711.64
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.92

Activity Summary

IC50 7 meas. best 6.82
Ki 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Ki 8.66 8.66 2.2 1
HCT-116
CHEMBL394
 IC50 6.82 6.82 153.0 1
NCI-H460
CHEMBL396
 IC50 6.33 6.33 470.0 1
MCF7
CHEMBL387
 IC50 6.14 6.14 720.0 1
RKO
CHEMBL614879
 IC50 6.14 6.14 720.0 1
U2OS
CHEMBL615023
 IC50 6.09 6.09 820.0 1
Unchecked
CHEMBL612545
 Ki 5.95 5.95 1122.0 1
SW480
CHEMBL612544
 IC50 5.15 5.15 7050.0 1
HeLa
CHEMBL399
 IC50 5.0 5.0 9900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Ki = 2.2 nM 8.66 Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown... 35420431
HCT-116 IC50 = 153.0 nM 6.82 Cytotoxicity against human HCT-116 cells expressing wild type p53 and MDM2 asses... 35420431
NCI-H460 IC50 = 470.0 nM 6.33 Cytotoxicity against human NCI-H460 cells expressing wild type p53 assessed as c... 35420431
RKO IC50 = 720.0 nM 6.14 Cytotoxicity against human RKO cells expressing wild type p53 assessed as cell g... 35420431
MCF7 IC50 = 720.0 nM 6.14 Cytotoxicity against human MCF7 cells expressing wild type p53 assessed as cell ... 35420431
U2OS IC50 = 820.0 nM 6.09 Cytotoxicity against human U2OS cells expressing wild type p53 assessed as cell ... 35420431
Unchecked Ki = 1122.0 nM 5.95 Displacement of 5-FAM labeled PDI peptide from MDM4 C17S mutant (14 to 111 resid... 35420431
SW480 IC50 = 7050.0 nM 5.15 Cytotoxicity against human SW480 cells harbouring mutant p53 assessed as cell gr... 35420431
HeLa IC50 = 9900.0 nM 5.0 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