Compound Detail
CHEMBL286895
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O=C(Cn1ccc(N2CCOCC2)nc1=O)NCc1cc2cc(C(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)ccc2o1
Basic Information
| ChEMBL ID | CHEMBL286895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYMAGDHTHBFHTQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
2.90
ALogP
10
HBA
1
HBD
139.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 1.0 | % | Rattus norvegicus |
| F | 2.0 | % | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 0.5012 | nM | 9.3 | Displacement of 3[H]oxytocin from human oxytocin receptor | 11992787 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Rattus norvegicus | 3 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Canis familiaris | 3 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Oxytocin receptor | 1 |
Data from ChEMBL 36 via Core Engine