Compound Detail
CHEMBL197793
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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)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL197793 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNJSBDNZKQDHAG-UBFVSLLYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
14
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.55
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 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 | 2 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 5.9 | 5.9 | 1258.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 421.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 259.0 | ng.hr.mL-1 | Canis lupus familiaris |
| F | 13.0 | % | Canis lupus familiaris |
| F | 13.0 | % | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| F | 13.0 | % | Canis lupus familiaris |
| T1/2 | 0.9 | hr | Rattus norvegicus |
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 Oxytocin receptor | 16250654 |
| Oxytocin receptor | Ki | = | 3.981 | nM | 8.4 | Displacement of [3H]-oxytocin from human oxytocin receptor | 20550119 |
| Vasopressin V2 receptor | Ki | = | 1258.93 | nM | 5.9 | Displacement of [3H]vasopressin from human vasopressin V2 receptor | 20550119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250654 | 10.1021/jm050557v | ADMET | 9 |
| 20550119 | 10.1021/jm901812z | Unchecked | 3 |
| 16250654 | 10.1021/jm050557v | Oxytocin receptor | 1 |
| 16250654 | 10.1021/jm050557v | Vasopressin V1a receptor | 1 |
| 16250654 | 10.1021/jm050557v | Vasopressin V1b receptor | 1 |
| 16250654 | 10.1021/jm050557v | Vasopressin V2 receptor | 1 |
| 16250654 | 10.1021/jm050557v | No relevant target | 1 |
| 16821776 | 10.1021/jm060073e | No relevant target | 1 |
| 20550119 | 10.1021/jm901812z | Rattus norvegicus | 1 |
| 20550119 | 10.1021/jm901812z | Canis familiaris | 1 |
| 20550119 | 10.1021/jm901812z | Oxytocin receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1a receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1b receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V2 receptor | 1 |
Data from ChEMBL 36 via Core Engine