Compound Detail
CHEMBL3814633
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3814633 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JSBODLLKWVBBAV-CKNUHMDMSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1021.2
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.33
Ki 1 meas. best 8.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 9.33 | 9.33 | 0.5 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 8.88 | 8.88 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.9 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.47 | nM | 9.33 | Agonist activity at human oxytocin receptor expressed in CHO cells assessed as i... | 27297999 |
| Oxytocin receptor | Ki | = | 1.32 | nM | 8.88 | Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expresse... | 27297999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27297999 | 10.1016/j.bmc.2016.05.062 | Oxytocin receptor | 3 |
| 35420805 | 10.1021/acs.jmedchem.2c00094 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine