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Compound Detail

CHEMBL3125703

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

Basic Information

ChEMBL ID CHEMBL3125703
Phase Preclinical
Structure Type MOL
InChI Key YXMPLWOFNMKAHB-KNZHSQOXSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
6.08
ALogP
3
HBA
2
HBD
77.8
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31Cl2NO4
MW 492.44
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.01

Activity Summary

IC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 IC50 8.85 8.2625 1.4 4
Tumour suppressor p53/oncoprotein Mdm2
CHEMBL1907611
 IC50 8.7 8.35 2.0 2
SJSA-1
CHEMBL2366298
 IC50 6.31 5.945 490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 IC50 = 1.4 nM 8.85 Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... 24456472
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 2.0 nM 8.7 Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... -
E3 ubiquitin-protein ligase Mdm2 IC50 = 2.0 nM 8.7 Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay co... -
Tumour suppressor p53/oncoprotein Mdm2 IC50 = 10.0 nM 8.0 Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay co... -
E3 ubiquitin-protein ligase Mdm2 IC50 = 10.0 nM 8.0 Homogenous Time-Resolved Fluorescence Assay (HTRF1 Assay): The standard assay co... -
E3 ubiquitin-protein ligase Mdm2 IC50 = 32.0 nM 7.5 Binding affinity to human GST-thrombin-tagged MDM2 assessed as inhibition of int... 24456472
SJSA-1 IC50 = 490.0 nM 6.31 Antiproliferative activity against human SJSA1 cells assessed as inhibition of E... 24456472
SJSA-1 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human SJSA1 cells assessed as induction of p2... 24456472

Literature References

PubMed DOI Target Context # Activities
24456472 10.1021/jm401753e SJSA-1 2
24456472 10.1021/jm401753e E3 ubiquitin-protein ligase Mdm2 2

Data from ChEMBL 36 via Core Engine