Compound Detail
CHEMBL3314489
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Basic Information
| ChEMBL ID | CHEMBL3314489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVBOOIDXACFGEI-OAHLLOKOSA-N |
2
Targets
3
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
3.63
ALogP
5
HBA
2
HBD
68.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 7.17 | 6.97 | 67.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 90.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 50.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 600.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 13.0 | % | Rattus norvegicus |
| F | 79.0 | % | Rattus norvegicus |
| Fu | 0.085 | - | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 45.0 | nM | 7.35 | Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium ... | 24953819 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 67.0 | nM | 7.17 | Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells ta... | 36622903 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity at human TRPA1 assessed as inhibition of AITC-induced calciu... | 24953819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24953819 | 10.1016/j.bmcl.2014.05.069 | Rattus norvegicus | 10 |
| 36622903 | 10.1021/acs.jmedchem.2c01830 | Unchecked | 5 |
| 24953819 | 10.1016/j.bmcl.2014.05.069 | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 24953819 | 10.1016/j.bmcl.2014.05.069 | ADMET | 4 |
| 24953819 | 10.1016/j.bmcl.2014.05.069 | Plasma | 4 |
| 24953819 | 10.1016/j.bmcl.2014.05.069 | No relevant target | 2 |
| 24953819 | 10.1016/j.bmcl.2014.05.069 | Liver microsome | 2 |
| 24953819 | 10.1016/j.bmcl.2014.05.069 | Unchecked | 1 |
| 36622903 | 10.1021/acs.jmedchem.2c01830 | Transient receptor potential cation channel subfamily A member 1 | 1 |
Data from ChEMBL 36 via Core Engine