Compound Detail
CHEMBL373968
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CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL373968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZAOGZAMKKBQERK-NXBWRCJVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
984.2
MW (Da)
-2.66
ALogP
14
HBA
11
HBD
356.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1b receptor CHEMBL2659 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Oxytocin receptor CHEMBL3996 | Ki | 6.87 | 6.87 | 134.0 | 1 |
| Vasopressin V2 receptor CHEMBL3766 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1b receptor | Ki | = | 0.38 | nM | 9.42 | Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in At-T20 ce... | 17300166 |
| Oxytocin receptor | Ki | = | 134.0 | nM | 6.87 | Displacement of [3H]AVP from rat OT receptor expressed in CHO cells | 17300166 |
| Vasopressin V2 receptor | Ki | = | 240.0 | nM | 6.62 | Displacement of [3H]AVP from vasopressin V2 receptor in rat kidney membranes | 17300166 |
| Vasopressin V1a receptor | Ki | = | 3300.0 | nM | 5.48 | 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