Compound Detail
CHEMBL2372311
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COc1ccc(C[C@@H]2NC(=O)CC(C)(C)SSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL2372311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNOGCDKPALYUIG-QJCLFNHPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1111.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 8.31 | 7.85 | 4.9 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | Kd | 7.61 | 7.61 | 24.6 | 1 |
| Oxytocin receptor CHEMBL3996 | Kd | 7.61 | 7.61 | 24.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 4.898 | nM | 8.31 | In vivo anti-vasopressor activity measured as the negative logarithm of the effe... | 4045923 |
| Rattus norvegicus | Kd | = | 10.96 | nM | 7.96 | Antivasopressor activity in iv dosed phenoxybenzamine treated rat assessed as in... | 722751 |
| Rattus norvegicus | Kd | = | 16.98 | nM | 7.77 | In vitro anti-oxytocic potency was evaluated in the absence of Mg2+ | 4045923 |
| Oxytocin receptor | Kd | = | 24.55 | nM | 7.61 | Antagonist activity at oxytocin receptor in rat uterus pretreated with diethylst... | 458806 |
| NON-PROTEIN TARGET | Kd | = | 24.55 | nM | 7.61 | Antioxytocic activity in isolated rat uterus assessed as inhibition of oxytocin-... | 722751 |
| Rattus norvegicus | Kd | = | 43.65 | nM | 7.36 | In vitro anti-oxytocic potency was evaluated in the presence of 0.5 mM of Mg2+ | 4045923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4045923 | 10.1021/jm00148a019 | Rattus norvegicus | 4 |
| - | 10.1007/s00044-013-0739-5 | Vasopressin V1a receptor | 2 |
| 722751 | 10.1021/jm00207a002 | Rattus norvegicus | 2 |
| 4045923 | 10.1021/jm00148a019 | Vasopressin receptor | 1 |
| 458806 | 10.1021/jm00191a019 | Oxytocin receptor | 1 |
| 722751 | 10.1021/jm00207a002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine