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Compound Detail

CHEMBL3233130

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CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233130
Phase Preclinical
Structure Type MOL
InChI Key UQONPZNBMIQADI-XWVZOOPGSA-N
2
Targets
7
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

556.5
MW (Da)
5.47
ALogP
5
HBA
1
HBD
101.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31Cl2NO6S
MW 556.51
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.28

Activity Summary

IC50 6 meas. best 9.3
Kd 1 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Kd 9.41 9.41 0.4 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 9.3 8.33 0.5 4
SJSA-1
CHEMBL2366298
 IC50 7.43 7.43 37.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 3.833 mL.min-1.kg-1 Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 Kd = 0.392 nM 9.41 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24548297
E3 ubiquitin-protein ligase Mdm2 IC50 = 0.5 nM 9.3 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24548297
E3 ubiquitin-protein ligase Mdm2 IC50 = 2.0 nM 8.7 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24548297
E3 ubiquitin-protein ligase Mdm2 IC50 = 2.0 nM 8.7 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24601644
SJSA-1 IC50 = 37.0 nM 7.43 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24548297
SJSA-1 IC50 = 37.0 nM 7.43 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24601644
E3 ubiquitin-protein ligase Mdm2 IC50 = 240.0 nM 6.62 Binding affinity to MDM2 in human SJSA1 cells assessed as upregulation of p21 mR... 24548297

Literature References

PubMed DOI Target Context # Activities
24548297 10.1021/jm401767k E3 ubiquitin-protein ligase Mdm2 4
24548297 10.1021/jm401767k Hepatocyte 3
24548297 10.1021/jm401767k Rattus norvegicus 2
24548297 10.1021/jm401767k SJSA-1 1
24548297 10.1021/jm401767k ADMET 1
24548297 10.1021/jm401767k Nuclear receptor subfamily 1 group I member 2 1
24548297 10.1021/jm401767k Cytochrome P450 3A4 1
24601644 10.1021/jm401911v E3 ubiquitin-protein ligase Mdm2 1
24601644 10.1021/jm401911v SJSA-1 1

Data from ChEMBL 36 via Core Engine