Compound Detail
CHEMBL439458
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CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](/C=C(\F)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL439458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWCLVNKLLTWVBX-BUZWNAHUSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
4272.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.82
Kd 1 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Parathyroid hormone/parathyroid hormone-related peptide receptor CHEMBL1793 | Kd | 8.9 | 8.9 | 1.3 | 1 |
| SAOS-2 CHEMBL614894 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| UMR106-06 CHEMBL613502 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Parathyroid hormone/parathyroid hormone-related peptide receptor CHEMBL1793 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
| OK-1 CHEMBL614209 | EC50 | 8.36 | 8.36 | 4.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Parathyroid hormone/parathyroid hormone-related peptide receptor | Kd | = | 1.259 | nM | 8.9 | Binding affinity to human PTH receptor expressed in OK-1 cells | 29400967 |
| SAOS-2 | EC50 | = | 1.5 | nM | 8.82 | Compound was evaluated for the accumulation of cyclic AMP in SaOS-2 (human osteo... | - |
| UMR106-06 | EC50 | = | 1.6 | nM | 8.8 | Compound was evaluated for the accumulation of cyclic AMP in UMR10606 (rat osteo... | - |
| OK-1 | EC50 | = | 4.4 | nM | 8.36 | Accumulation of cyclic AMP in OK-1 cells. | - |
| Parathyroid hormone/parathyroid hormone-related peptide receptor | EC50 | = | 4.4 | nM | 8.36 | Partial agonist activity at human PTH receptor expressed in OK-1 cells assessed ... | 29400967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00188-6 | OK-1 | 3 |
| 29400967 | 10.1021/acs.jmedchem.7b01788 | Parathyroid hormone/parathyroid hormone-related peptide receptor | 3 |
| - | 10.1016/0960-894X(96)00188-6 | UMR106-06 | 2 |
| - | 10.1016/0960-894X(96)00188-6 | SAOS-2 | 2 |
Data from ChEMBL 36 via Core Engine