Compound Detail
CHEMBL3407575
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COc1cc(NC(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)c(F)c3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3407575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGOICCMBEDDFCI-NXQGQTBASA-N |
3
Targets
4
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
747.7
MW (Da)
7.92
ALogP
6
HBA
2
HBD
130.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.48
Kd 1 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | Kd | 9.59 | 9.59 | 0.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.4333 | mL.min-1.kg-1 | Mus musculus |
| F | 45.0 | % | Canis lupus familiaris |
| F | 30.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | Kd | = | 0.257 | nM | 9.59 | Binding affinity to human MDM2 by by isothermal titration calorimetry | 25384157 |
| Cytochrome P450 3A4 | IC50 | = | 0.33 | nM | 9.48 | Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay condition... | - |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 0.6 | nM | 9.22 | Binding affinity to human GST-thrombin-tagged MDM2 ( 1 to 188 aa) assessed as in... | 25384157 |
| NON-PROTEIN TARGET | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human HCT116 cells expressing p53 wild type a... | 25384157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25384157 | 10.1021/jm501550p | ADMET | 8 |
| 25384157 | 10.1021/jm501550p | NON-PROTEIN TARGET | 5 |
| 25384157 | 10.1021/jm501550p | Mus musculus | 5 |
| 25384157 | 10.1021/jm501550p | SJSA-1 | 3 |
| 25384157 | 10.1021/jm501550p | Cytochrome P450 3A4 | 2 |
| 25384157 | 10.1021/jm501550p | E3 ubiquitin-protein ligase Mdm2 | 2 |
| 25384157 | 10.1021/jm501550p | Canis familiaris | 2 |
| 25384157 | 10.1021/jm501550p | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 25384157 | 10.1021/jm501550p | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine