Compound Detail
CHEMBL121896
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Basic Information
| ChEMBL ID | CHEMBL121896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKFWXFDMKRSYRD-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
3.89
ALogP
7
HBA
0
HBD
61.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.43
Ki 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | Ki | 8.47 | 8.47 | 3.4 | 2 |
| Rattus norvegicus CHEMBL376 | IC50 | 7.43 | 7.275 | 37.0 | 2 |
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | IC50 | 7.12 | 7.12 | 76.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1182.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1472.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 30.5 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| Vd | 4.7 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 | Ki | = | 3.4 | nM | 8.47 | Binding affinity to the cloned human corticotropin releasing factor receptor 1 | 15203140 |
| Corticotropin-releasing factor receptor 1 | Ki | = | 3.4 | nM | 8.47 | Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor | 15341493 |
| Rattus norvegicus | IC50 | = | 37.0 | nM | 7.43 | Inhibition of CRF-stimulated ACTH release in cultured rat anterior pituitary cel... | 15203140 |
| Rattus norvegicus | IC50 | = | 76.0 | nM | 7.12 | Inhibition of CRF-stimulated cAMP production in cultured rat anterior pituitary ... | 15203140 |
| Corticotropin-releasing factor receptor 1 | IC50 | = | 76.0 | nM | 7.12 | Inhibition of [125I]o-CRF binding to CHO cells expressing human CRF1 receptor | 15341493 |
| Corticotropin-releasing factor receptor 1 | IC50 | = | 76.0 | nM | 7.12 | Antagonist activity at human CRF1 receptor | 35033884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15203140 | 10.1016/j.bmcl.2004.05.019 | Rattus norvegicus | 9 |
| 15203140 | 10.1016/j.bmcl.2004.05.019 | No relevant target | 2 |
| 15341493 | 10.1021/jm040058e | Corticotropin-releasing factor receptor 1 | 2 |
| 35033884 | 10.1016/j.bmc.2022.116614 | No relevant target | 2 |
| 15203140 | 10.1016/j.bmcl.2004.05.019 | Corticotropin-releasing factor receptor 1 | 1 |
| 35033884 | 10.1016/j.bmc.2022.116614 | Corticotropin-releasing factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine