Compound Detail
CHEMBL538934
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL538934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGNJZHKQNIASIY-MIKGUVKESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1129.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL3996 | Kd | 7.8 | 7.5 | 15.8 | 2 |
| Vasopressin V1a receptor CHEMBL2868 | Kd | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Kd | = | 15.85 | nM | 7.8 | Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibi... | 19418631 |
| Oxytocin receptor | Kd | = | 63.1 | nM | 7.2 | Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibi... | 19418631 |
| Vasopressin V1a receptor | Kd | = | 630.96 | nM | 6.2 | Antagonist activity at vasopressin V1a receptor in phenoxybenzamine-treated Wist... | 19418631 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19418631 | 10.1016/j.ejmech.2008.12.010 | Rattus norvegicus | 11 |
| 19418631 | 10.1016/j.ejmech.2008.12.010 | Oxytocin receptor | 2 |
| 19418631 | 10.1016/j.ejmech.2008.12.010 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine