Compound Detail
CHEMBL438387
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CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@@H](C(=O)N(C)CC(=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 | CHEMBL438387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDGHQNNQRUGCLN-JPRYDEJLSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1139.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1 receptor CHEMBL2095221 | Kd | 9.49 | 9.49 | 0.3 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 8.4 | 7.8333 | 4.0 | 3 |
| Oxytocin receptor CHEMBL2049 | Kd | 7.68 | 7.68 | 21.0 | 1 |
| Vasopressin V2 receptor CHEMBL2344 | Kd | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1 receptor | Kd | = | 0.32 | nM | 9.49 | Inhibition of radioligand [3H]AVP binding to V1 receptor in rat liver plasma mem... | 7507528 |
| Rattus norvegicus | Kd | = | 3.981 | nM | 8.4 | In vitro antiuterotonic activity in rat oxytocic bioassay in the absence of Mg2+ | 7507528 |
| Rattus norvegicus | Kd | = | 10.0 | nM | 8.0 | Inhibition of pressor response to exogenous AVP in the pitched rat preparation | 7507528 |
| Oxytocin receptor | Kd | = | 21.0 | nM | 7.68 | Inhibition of radioligand [3H]OT binding to oxytocin receptor (OT) in guinea pig... | 7507528 |
| Vasopressin V2 receptor | Kd | = | 29.0 | nM | 7.54 | Inhibition of radioligand [3H]AVP binding to V2 receptor in bovine kidney inner ... | 7507528 |
| Rattus norvegicus | Kd | = | 79.43 | nM | 7.1 | In vivo antiuterotonic activity in the rat uterotonic assay | 7507528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7507528 | 10.1021/jm00028a008 | Rattus norvegicus | 3 |
| 7507528 | 10.1021/jm00028a008 | Oxytocin receptor | 1 |
| 7507528 | 10.1021/jm00028a008 | Vasopressin V2 receptor | 1 |
| 7507528 | 10.1021/jm00028a008 | Vasopressin V1 receptor | 1 |
| 7507528 | 10.1021/jm00028a008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine