Compound Detail
CHEMBL401514
PROPARGYL ISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL401514 |
| Name | PROPARGYL ISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCXOHPXTLZMKQJ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
97.1
MW (Da)
0.72
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | EC50 | 4.74 | 4.74 | 18400.0 | 2 |
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 | EC50 | = | 18400.0 | nM | 4.74 | Activation of TRPA1 | 17237762 |
| Transient receptor potential cation channel subfamily A member 1 | EC50 | = | 18400.0 | nM | 4.74 | Activation of TRPA1 channel | 20356305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17237762 | 10.1038/nature05544 | Transient receptor potential cation channel subfamily A member 1 | 2 |
| 20356305 | 10.1021/jm100062h | Transient receptor potential cation channel subfamily A member 1 | 1 |
Data from ChEMBL 36 via Core Engine