Compound Detail
CHEMBL196478
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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)cc1F
Basic Information
| ChEMBL ID | CHEMBL196478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGSYCKKZFPLTMQ-UBFVSLLYSA-N |
4
Targets
7
Activities
2
Assay Types
12
PK Parameters
18
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.69
ALogP
3
HBA
2
HBD
78.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.9
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxytocin receptor CHEMBL2049 | Ki | 8.9 | 8.9 | 1.3 | 3 |
| Vasopressin V2 receptor CHEMBL1790 | Ki | 6.2 | 6.2 | 631.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Vasopressin V1a receptor CHEMBL1889 | Ki | 5.2 | 5.2 | 6309.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 121.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 291.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2880.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 174.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 13.0 | % | Canis lupus familiaris |
| F | 33.0 | % | Canis lupus familiaris |
| F | 13.0 | % | Canis lupus familiaris |
| F | 46.0 | % | Rattus norvegicus |
| F | 46.0 | % | Rattus norvegicus |
| F | 13.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxytocin receptor | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]oxytocin from human OTR | 16821776 |
| Oxytocin receptor | Ki | = | 1.259 | nM | 8.9 | Binding affinity to human oxytocin receptor | 18032036 |
| Oxytocin receptor | Ki | = | 1.259 | nM | 8.9 | Displacement of [3H]-oxytocin from human oxytocin receptor | 20550119 |
| Vasopressin V2 receptor | Ki | = | 630.96 | nM | 6.2 | Displacement of [3H]oxytocin from human V2 vasopressin receptor | 16250654 |
| Vasopressin V2 receptor | Ki | = | 630.96 | nM | 6.2 | Displacement of [3H]vasopressin from human vasopressin V2 receptor | 20550119 |
| Cytochrome P450 3A4 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of CYP3A4 | 18032036 |
| Vasopressin V1a receptor | Ki | = | 6309.57 | nM | 5.2 | Displacement of [3H]vasopressin from human vasopressin V1a receptor | 20550119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16250654 | 10.1021/jm050557v | ADMET | 6 |
| 16821776 | 10.1021/jm060073e | Canis familiaris | 3 |
| 16821776 | 10.1021/jm060073e | Rattus norvegicus | 3 |
| 16821776 | 10.1021/jm060073e | No relevant target | 2 |
| 18032036 | 10.1016/j.bmcl.2007.11.008 | No relevant target | 2 |
| 20550119 | 10.1021/jm901812z | Vasopressin V2 receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1b receptor | 1 |
| 20550119 | 10.1021/jm901812z | Vasopressin V1a receptor | 1 |
| 20550119 | 10.1021/jm901812z | Oxytocin receptor | 1 |
| 20550119 | 10.1021/jm901812z | Canis familiaris | 1 |
| 20550119 | 10.1021/jm901812z | Rattus norvegicus | 1 |
| 18032036 | 10.1016/j.bmcl.2007.11.008 | Cytochrome P450 3A4 | 1 |
| 18032036 | 10.1016/j.bmcl.2007.11.008 | Serum | 1 |
| 18032036 | 10.1016/j.bmcl.2007.11.008 | Oxytocin receptor | 1 |
| 16821776 | 10.1021/jm060073e | Oxytocin receptor | 1 |
| 16250654 | 10.1021/jm050557v | Vasopressin V2 receptor | 1 |
| 16250654 | 10.1021/jm050557v | Vasopressin V1b receptor | 1 |
| 16250654 | 10.1021/jm050557v | Vasopressin V1a receptor | 1 |
Data from ChEMBL 36 via Core Engine