Compound Detail
CHEMBL4537162
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CSCC(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4537162 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMJWWKSVZDCPRM-XFINMAAGSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1725.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 8.59 | 7.65 | 2.6 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | EC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 350167.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 5280.82 | nM | Mus musculus |
| T1/2 | 24.2 | hr | Mus musculus |
| Tmax | 7.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 2.58 | nM | 8.59 | Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells... | 31850759 |
| Oxytocin receptor | EC50 | = | 192.6 | nM | 6.71 | Agonist activity at recombinant human Gi/Go-coupled OTR expressed in CHOK1 cells... | 31850759 |
| Vasopressin V2 receptor | EC50 | = | 1800.0 | nM | 5.75 | Agonist activity at recombinant human V2 receptor expressed in CHOK1 cells asses... | 31850759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31850759 | 10.1021/acs.jmedchem.9b01862 | ADMET | 7 |
| 31850759 | 10.1021/acs.jmedchem.9b01862 | Oxytocin receptor | 4 |
| 31850759 | 10.1021/acs.jmedchem.9b01862 | Mus musculus | 4 |
| 31850759 | 10.1021/acs.jmedchem.9b01862 | No relevant target | 1 |
| 31850759 | 10.1021/acs.jmedchem.9b01862 | Vasopressin V1a receptor | 1 |
| 31850759 | 10.1021/acs.jmedchem.9b01862 | Vasopressin V1b receptor | 1 |
| 31850759 | 10.1021/acs.jmedchem.9b01862 | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine