Compound Detail
CHEMBL5597024
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Basic Information
| ChEMBL ID | CHEMBL5597024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTYWGUNWQBPKKY-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
21
PK Parameters
10
Publications
0
Known Names
Molecular Properties
424.3
MW (Da)
3.17
ALogP
6
HBA
1
HBD
76.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Short transient receptor potential channel 5 CHEMBL1250411 | IC50 | 8.3 | 7.76 | 5.0 | 3 |
| Short transient receptor potential channel 4 CHEMBL4295971 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.7 | mL.min-1.g-1 | Homo sapiens |
| CL | 17.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 97.3 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 142.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.g-1 | Mus musculus |
| CL | 41.8 | mL.min-1.g-1 | Mus musculus |
| Cmax | 1.147 | ug.mL-1 | Mus musculus |
| F | 52.5 | % | Homo sapiens |
| F | 52.9 | % | Homo sapiens |
| F | 31.4 | % | Rattus norvegicus |
| F | 23.9 | % | Rattus norvegicus |
| F | 49.7 | % | Mus musculus |
| F | 51.5 | % | Mus musculus |
| T1/2 | 1.983 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 0.36 | hr | Rattus norvegicus |
| T1/2 | 0.2467 | hr | Rattus norvegicus |
| T1/2 | 0.7783 | hr | Mus musculus |
| T1/2 | 0.8383 | hr | Mus musculus |
| T1/2 | 1.97 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Short transient receptor potential channel 5 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduc... | 38878518 |
| Short transient receptor potential channel 5 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduc... | 38878518 |
| Short transient receptor potential channel 4 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of TRPC4 (unknown origin) expressed in HEK293 cells assessed as reduc... | 38878518 |
| Short transient receptor potential channel 5 | IC50 | = | 132.0 | nM | 6.88 | Inhibition of TRPC5 (unknown origin) expressed in HEK293 cells assessed as reduc... | 38878518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38878518 | 10.1016/j.ejmech.2024.116565 | ADMET | 32 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Rattus norvegicus | 7 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Short transient receptor potential channel 5 | 3 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Hepatocyte | 1 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | HK-2 | 1 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Short transient receptor potential channel 3 | 1 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Short transient receptor potential channel 4 | 1 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Short transient receptor potential channel 6 | 1 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Short transient receptor potential channel 7 | 1 |
| 38878518 | 10.1016/j.ejmech.2024.116565 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine