Compound Detail
CHEMBL169416
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Basic Information
| ChEMBL ID | CHEMBL169416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHUNFLIPSWZNCN-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names
Molecular Properties
433.4
MW (Da)
4.24
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | Ki | 8.21 | 8.12 | 6.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 63.27 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1362.89 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 7.383 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 30.7 | nM | Rattus norvegicus |
| Cmax | 545.8 | nM | Canis lupus familiaris |
| F | 21.0 | % | Rattus norvegicus |
| F | 53.1 | % | Canis lupus familiaris |
| T1/2 | 19.0 | hr | Canis lupus familiaris |
| Tmax | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 | Ki | = | 6.1 | nM | 8.21 | Binding affinity to recombinant human Corticotropin releasing factor receptor 1 ... | 10072681 |
| Corticotropin-releasing factor receptor 1 | Ki | = | 7.5 | nM | 8.12 | Binding affinity to recombinant human Corticotropin releasing factor receptor 1 ... | 10072681 |
| Corticotropin-releasing factor receptor 1 | Ki | = | 9.4 | nM | 8.03 | Binding affinity to recombinant human Corticotropin releasing factor receptor 1 ... | 10072681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10072681 | 10.1021/jm980224g | Canis familiaris | 6 |
| 10072681 | 10.1021/jm980224g | Corticotropin-releasing factor receptor 1 | 3 |
| 10072681 | 10.1021/jm980224g | Rattus norvegicus | 3 |
| 10072681 | 10.1021/jm980224g | ADMET | 2 |
| 10072681 | 10.1021/jm980224g | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine