Compound Detail
CHEMBL4462272
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N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4462272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYVWVNCGFIBINN-UVWIYOFSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1698.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumor necrosis factor ligand superfamily member 11 CHEMBL2364162 | Kd | 4.76 | 4.76 | 17300.0 | 1 |
| Tumor necrosis factor ligand superfamily member 11 CHEMBL3596084 | Kd | 4.76 | 4.76 | 17300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumor necrosis factor ligand superfamily member 11 | Kd | = | 17300.0 | nM | 4.76 | Binding affinity to human RANKL by surface plasmon resonance analysis | 31082234 |
| Tumor necrosis factor ligand superfamily member 11 | Kd | = | 17300.0 | nM | 4.76 | Binding affinity to mouse N-terminal His6-Trx-tagged RANKL ectodomain (157 to 31... | 31082234 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31082234 | 10.1021/acs.jmedchem.8b02027 | Tumor necrosis factor ligand superfamily member 11 | 2 |
Data from ChEMBL 36 via Core Engine