Compound Detail
CHEMBL4458745
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CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4458745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXXUQIQFHGYPLZ-OHLZCOAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
2219.5
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1 CHEMBL3307223 | Kd | 5.5 | 5.5 | 3140.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.5 | 5.5 | 3140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1 | Kd | = | 3140.0 | nM | 5.5 | Binding affinity to human PD1 (34 to 150 residues) expressed in Escherichia coli... | 30247903 |
| Unchecked | Kd | = | 3140.0 | nM | 5.5 | Binding affinity to human PD-1 | 31761384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30247903 | 10.1021/acs.jmedchem.8b00990 | Programmed cell death protein 1 | 1 |
| 31761384 | 10.1016/j.ejmech.2019.111876 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine