Compound Detail
CHEMBL5093753
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Basic Information
| ChEMBL ID | CHEMBL5093753 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVMBHIKCHPFTIX-HDJSIYSDSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
1.45
ALogP
9
HBA
0
HBD
100.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
EC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.13 | 7.99 | 7.4 | 2 |
| Rattus norvegicus CHEMBL376 | EC50 | 7.31 | 7.31 | 49.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.9 | mL.min-1.kg-1 | Homo sapiens |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.4 | nM | 8.13 | Antagonist activity at human TRPA1 expressed in CHO cells assessed as cinnamalde... | 33749283 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at rat TRPA1 expressed in CHO cells assessed as cinnamaldehy... | 33749283 |
| Rattus norvegicus | EC50 | = | 49.0 | nM | 7.31 | Antinociceptive activity against AITC-induced rat pain model assessed as nocifen... | 33749283 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 168.0 | nM | 6.78 | FLIPR Assay: The IC50 (effective concentration) of compounds on the human and ra... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33749283 | 10.1021/acs.jmedchem.0c02023 | ADMET | 12 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | Transient receptor potential cation channel subfamily A member 1 | 3 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | Unchecked | 2 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | No relevant target | 2 |
| 33749283 | 10.1021/acs.jmedchem.0c02023 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine