Compound Detail
CHEMBL213112
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CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1ccc(N2CCC(O)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL213112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPZRAHKWYHNWAB-IDZRBWSNSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
3.76
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 26.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 24.0 | % | Rattus norvegicus |
| F | 10.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]oxytocin from human OTR | 16821776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821776 | 10.1021/jm060073e | Rattus norvegicus | 2 |
| 16821776 | 10.1021/jm060073e | Canis familiaris | 2 |
| 16821776 | 10.1021/jm060073e | Oxytocin receptor | 1 |
| 16821776 | 10.1021/jm060073e | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine