Compound Detail
CHEMBL4211248
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CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL4211248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POLJNYIJVUVTCT-NPTFYBNASA-N |
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1890.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Kd 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-degrading enzyme CHEMBL1293287 | Kd | 7.66 | 7.66 | 22.0 | 1 |
| Insulin-degrading enzyme CHEMBL3232680 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7600000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 327432.6 | nM | Mus musculus |
| F | 83.5 | % | Mus musculus |
| Tmax | 1.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-degrading enzyme | IC50 | = | 22.0 | nM | 7.66 | Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quenc... | 30148634 |
| Insulin-degrading enzyme | Kd | = | 22.0 | nM | 7.66 | Binding affinity to IDE E111Q mutant (unknown origin) using N-terminal FITC-labe... | 30148634 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30148634 | 10.1021/acs.jmedchem.8b00418 | Mus musculus | 15 |
| 30148634 | 10.1021/acs.jmedchem.8b00418 | ADMET | 6 |
| 30148634 | 10.1021/acs.jmedchem.8b00418 | Insulin-degrading enzyme | 5 |
| 30148634 | 10.1021/acs.jmedchem.8b00418 | Unchecked | 3 |
| 30148634 | 10.1021/acs.jmedchem.8b00418 | HeLa | 1 |
| 30148634 | 10.1021/acs.jmedchem.8b00418 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine