Compound Detail
CHEMBL31163
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O=C(Cc1cccnc1)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL31163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNANBBILBWSYKI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.45
ALogP
6
HBA
1
HBD
105.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 49.0 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 25.12 | nM | 7.6 | Ability to displace [3H]oxytocin from human OT receptor (hOT) | 11992786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992786 | 10.1016/s0960-894x(02)00159-2 | Oxytocin receptor | 1 |
| 11992786 | 10.1016/s0960-894x(02)00159-2 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine