Compound Detail
CHEMBL281243
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COc1cccn(CC(=O)NCc2cc3cc(C(=O)N4CCC(N5C(=O)OCc6ccccc65)CC4)ccc3o2)c1=O
Basic Information
| ChEMBL ID | CHEMBL281243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDFPQJNPOJGFMM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
570.6
MW (Da)
3.68
ALogP
8
HBA
1
HBD
123.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 3.0 | % | Rattus norvegicus |
| F | 68.0 | % | Canis lupus familiaris |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 2.512 | nM | 8.6 | Displacement of 3[H]oxytocin from human oxytocin receptor | 11992787 |
| Vasopressin V1a receptor | Ki | = | 1584.89 | nM | 5.8 | Compound was tested for its ability to displace vasopressin from human Vasopress... | 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 |
| 11992787 | 10.1016/s0960-894x(02)00160-9 | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine