Compound Detail
CHEMBL2115364
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CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL2115364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXRKRODRLZRAGZ-HSLJZQCHSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1171.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 9.32
Ki 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vasopressin V1a receptor CHEMBL2868 | Kd | 9.32 | 9.27 | 0.5 | 4 |
| Vasopressin V1a receptor CHEMBL2868 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Vasopressin V2 receptor CHEMBL3944 | Kd | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vasopressin V1a receptor | Kd | = | 0.48 | nM | 9.32 | Binding potency against V1 receptor in rat liver cells | 1732523 |
| Vasopressin V1a receptor | Kd | = | 0.4786 | nM | 9.32 | Negative log of Kd. | 1732523 |
| Vasopressin V1a receptor | Kd | = | 0.6 | nM | 9.22 | Binding potency against Vasopressin V1 receptor in rat liver cells. | 1732523 |
| Vasopressin V1a receptor | Kd | = | 0.6026 | nM | 9.22 | Negative log of Kd for Vasopressin V1 receptor | 1732523 |
| Vasopressin V1a receptor | Ki | = | 1.9 | nM | 8.72 | Inhibition of the 3 nM VP stimulation of phospholipase-C in cultured WRK cells w... | 1732523 |
| Vasopressin V2 receptor | Kd | = | 100.0 | nM | 7.0 | Binding affinity towards V2-receptor in LLCPK cells | 1732523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1732523 | 10.1021/jm00079a020 | Vasopressin V1a receptor | 7 |
| 1732523 | 10.1021/jm00079a020 | Vasopressin V2 receptor | 3 |
| 1732523 | 10.1021/jm00079a020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine