Compound Detail
CHEMBL4474284
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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)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4474284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYOXLDYEYWIIIM-WUZPERASSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1075.3
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 10.55
Ki 1 meas. best 9.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | EC50 | 10.55 | 10.55 | 0.0 | 1 |
| Vasopressin V1b receptor CHEMBL1921 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Oxytocin receptor CHEMBL2049 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.04733 | hr | Mus musculus |
| T1/2 | 0.04767 | hr | Mus musculus |
| T1/2 | 0.1063 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | EC50 | = | 0.028 | nM | 10.55 | Agonist activity at recombinant human OTR expressed in HEK293 cells assessed as ... | 30896946 |
| Vasopressin V1b receptor | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at recombinant human V1b receptor expressed in HEK293 cells ass... | 30896946 |
| Oxytocin receptor | Ki | = | 0.51 | nM | 9.29 | Displacement of [3H]OT from recombinant human OTR expressed in HEK293 cell membr... | 30896946 |
| Vasopressin V1a receptor | EC50 | = | 2.2 | nM | 8.66 | Agonist activity at recombinant human V1a receptor expressed in HEK293 cells ass... | 30896946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Mus musculus | 8 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | ADMET | 7 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Oxytocin receptor | 6 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Unchecked | 2 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Vasopressin V1a receptor | 1 |
| 30896946 | 10.1021/acs.jmedchem.8b01691 | Vasopressin V1b receptor | 1 |
Data from ChEMBL 36 via Core Engine