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Compound Detail

CHEMBL3125527

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

Basic Information

ChEMBL ID CHEMBL3125527
Phase Preclinical
Structure Type MOL
InChI Key AXQMSOFCQLTJGV-ZJTSJXPUSA-N
3
Targets
14
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

568.6
MW (Da)
6.52
ALogP
4
HBA
1
HBD
91.8
PSA (Ų)
0.39
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 C28H35Cl2NO5S
MW 568.56
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.31

Activity Summary

IC50 13 meas. best 10.0
Kd 1 meas. best 10.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 Kd 10.44 10.44 0.0 1
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 10.0 10.0 0.1 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 10.0 9.38 0.1 7
SJSA-1
CHEMBL2366298
 IC50 8.52 8.272 3.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 7.833 mL.min-1.kg-1 Rattus norvegicus
T1/2 3.4 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 = 0.036 nM 10.44 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24548297
E3 ubiquitin-protein ligase Mdm2 IC50 = 0.1 nM 10.0 Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... 24456472
E3 ubiquitin-protein ligase Mdm2 IC50 = 0.1 nM 10.0 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24601644
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 0.1 nM 10.0 Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... -
E3 ubiquitin-protein ligase Mdm2 IC50 = 0.1 nM 10.0 Inhibition of p53-MDM2 interaction (unknown origin) by HTRF assay 30253242
E3 ubiquitin-protein ligase Mdm2 IC50 = 0.1 nM 10.0 Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... -
E3 ubiquitin-protein ligase Mdm2 IC50 = 1.1 nM 8.96 Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... 24456472
E3 ubiquitin-protein ligase Mdm2 IC50 = 1.1 nM 8.96 Binding affinity to GST-thrombin-tagged human MDM2 (1 to 188) expressed in Esche... 24601644
SJSA-1 IC50 = 3.0 nM 8.52 Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... 24456472
SJSA-1 IC50 = 3.0 nM 8.52 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24601644
SJSA-1 IC50 = 3.0 nM 8.52 Antiproliferative activity against human SJSA1 cells by Edu incorporation assay 30253242
SJSA-1 IC50 = 3.2 nM 8.49 Cytotoxicity against human SJSA1 cells assessed as growth inhibition after 16 hr... 24548297
E3 ubiquitin-protein ligase Mdm2 IC50 = 18.4 nM 7.74 Binding affinity to MDM2 in human SJSA1 cells assessed as upregulation of p21 mR... 24548297
SJSA-1 IC50 = 49.0 nM 7.31 Antiproliferative activity against human SJSA1 cells assessed as induction of p2... 24456472

Literature References

PubMed DOI Target Context # Activities
24548297 10.1021/jm401767k Hepatocyte 3
24456472 10.1021/jm401753e Rattus norvegicus 2
24456472 10.1021/jm401753e SJSA-1 2
24456472 10.1021/jm401753e E3 ubiquitin-protein ligase Mdm2 2
24548297 10.1021/jm401767k E3 ubiquitin-protein ligase Mdm2 2
24601644 10.1021/jm401911v E3 ubiquitin-protein ligase Mdm2 2
24456472 10.1021/jm401753e Hepatocyte 1
24456472 10.1021/jm401753e Nuclear receptor subfamily 1 group I member 2 1
24456472 10.1021/jm401753e Cytochrome P450 3A4 1
24548297 10.1021/jm401767k SJSA-1 1
24548297 10.1021/jm401767k ADMET 1
24601644 10.1021/jm401911v SJSA-1 1
24601644 10.1021/jm401911v Cytochrome P450 3A4 1
30253242 10.1016/j.ejmech.2018.09.044 E3 ubiquitin-protein ligase Mdm2 1
30253242 10.1016/j.ejmech.2018.09.044 SJSA-1 1

Data from ChEMBL 36 via Core Engine