Compound Detail
CHEMBL3314488
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Basic Information
| ChEMBL ID | CHEMBL3314488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXBSEULNTNAFNO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
4.38
ALogP
4
HBA
2
HBD
55.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL5160 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 70.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 140.0 | mL.min-1.g-1 | 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 | = | 140.0 | nM | 6.85 | Antagonist activity at rat TRPA1 assessed as inhibition of AITC-induced calcium ... | 24953819 |
| Transient receptor potential cation channel subfamily A member 1 | IC50 | = | 200.0 | nM | 6.7 | 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 | Transient receptor potential cation channel subfamily A member 1 | 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine