Compound Detail
CHEMBL412742
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NCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL412742 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPVYQFBOSXXNLG-CXWHUAPYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1038.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.1
Kd 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL2659 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 6.37 | 6.37 | 430.0 | 1 |
| Oxytocin receptor CHEMBL2049 | Kd | 6.35 | 6.35 | 446.7 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 6.35 | 6.35 | 450.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 ce... | 17300166 |
| Oxytocin receptor | Ki | = | 430.0 | nM | 6.37 | Displacement of [3H]AVP from rat OT receptor expressed in CHO cells | 17300166 |
| Oxytocin receptor | Kd | = | 446.68 | nM | 6.35 | Activity at OT receptor assessed as oxytocic activity in absence of magnesium | 17300166 |
| Vasopressin V2 receptor | Ki | = | 450.0 | nM | 6.35 | Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes | 17300166 |
| Vasopressin V1a receptor | Ki | = | 4400.0 | nM | 5.36 | Displacement of [3H]AVP from vasopressin V1a receptor in rat liver membrane | 17300166 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300166 | 10.1021/jm060928n | Vasopressin V1b receptor | 3 |
| 17300166 | 10.1021/jm060928n | Vasopressin V2 receptor | 3 |
| 17300166 | 10.1021/jm060928n | Rattus norvegicus | 2 |
| 17300166 | 10.1021/jm060928n | Oxytocin receptor | 2 |
| 17300166 | 10.1021/jm060928n | Vasopressin V1a receptor | 1 |
| 17300166 | 10.1021/jm060928n | Vasopressin receptor | 1 |
| 17300166 | 10.1021/jm060928n | Vasopressin V1 receptor | 1 |
| 17300166 | 10.1021/jm060928n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine