Compound Detail
CHEMBL1237157
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Basic Information
| ChEMBL ID | CHEMBL1237157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKVDPZWVGJJNJY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL333534 |
| Active Moiety | CHEMBL333534 |
2
Targets
2
Activities
2
Assay Types
16
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.83
ALogP
7
HBA
2
HBD
120.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.57
Ki 1 meas. best 8.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094256 | Kd | 9.57 | 9.57 | 0.3 | 1 |
| Type-1 angiotensin II receptor A CHEMBL329 | Ki | 8.75 | 8.75 | 1.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2380.0 | ng.hr.mL-1 | - |
| AUC | 2830.0 | ng.hr.mL-1 | - |
| AUC | 6650.0 | ng.hr.mL-1 | - |
| Clp | 0.85 | ml min-1 | - |
| Cmax | 1187.48 | nM | - |
| Cmax | 1955.85 | nM | - |
| Cmax | 3422.74 | nM | - |
| F | 10.3 | % | Eutheria |
| F | 4.8 | % | Eutheria |
| F | 4.8 | % | Eutheria |
| T1/2 | 1.5 | hr | - |
| Tmax | 1.3 | hr | - |
| Tmax | 0.9 | hr | - |
| Tmax | 1.1 | hr | - |
| Vd | 0.08 | L.kg-1 | - |
| Vd | 0.42 | L.kg-1 | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | Kd | = | 0.2692 | nM | 9.57 | Potency to antagonize the ability of angiotensin II to contract rabbit aorta | 8410980 |
| Type-1 angiotensin II receptor A | Ki | = | 1.77 | nM | 8.75 | Binding affinity against angiotensin II receptor from rat liver | 8410980 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410980 | 10.1021/jm00070a012 | ADMET | 16 |
| 8410980 | 10.1021/jm00070a012 | Rattus norvegicus | 3 |
| 8410980 | 10.1021/jm00070a012 | Angiotensin II receptor | 1 |
| 8410980 | 10.1021/jm00070a012 | Type-1 angiotensin II receptor A | 1 |
Data from ChEMBL 36 via Core Engine