Compound Detail
CHEMBL497653
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Basic Information
| ChEMBL ID | CHEMBL497653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYWWMZUBZXRENK-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.9
MW (Da)
4.70
ALogP
6
HBA
0
HBD
62.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.05
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Corticotropin-releasing factor receptor 1 CHEMBL1800 | Ki | 8.05 | 8.05 | 9.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 509.36 | nM | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| F | 6.0 | % | Rattus norvegicus |
| T1/2 | 8.3 | hr | Rattus norvegicus |
| Tmax | 1.8 | hr | Rattus norvegicus |
| Vd | 14.0 | 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 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at CRF1 receptor expressed in mouse AtT20 cells assessed as ... | 18672365 |
| Corticotropin-releasing factor receptor 1 | Ki | = | 9.0 | nM | 8.05 | Displacement of [125I]sauvagine from human CRF1 receptor expressed in IMR32 cell... | 18672365 |
| Corticotropin-releasing factor receptor 1 | Ki | = | 9.0 | nM | 8.05 | Antagonist activity at human CRF-1 receptor | 21618986 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18672365 | 10.1016/j.bmcl.2008.07.063 | Rattus norvegicus | 6 |
| 18672365 | 10.1016/j.bmcl.2008.07.063 | Corticotropin-releasing factor receptor 1 | 2 |
| 18672365 | 10.1016/j.bmcl.2008.07.063 | No relevant target | 1 |
| 21618986 | 10.1021/jm200365y | Rattus norvegicus | 1 |
| 21618986 | 10.1021/jm200365y | Corticotropin-releasing factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine