Compound Detail
CHEMBL2208211
ISOPROPYL ISOTHIOCYANATE Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2208211 |
| Name | ISOPROPYL ISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHBFEIBMZHEWSX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
101.2
MW (Da)
1.50
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily A member 1 CHEMBL6007 | EC50 | 6.28 | 6.28 | 530.0 | 1 |
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
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 | = | 530.0 | nM | 6.28 | Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2... | 26263397 |
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 100000.0 | nM | 4.0 | Activation of human TRPV1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2... | 26263397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23193942 | 10.1021/np300244q | Escherichia coli | 15 |
| 26263397 | 10.1021/acs.jnatprod.5b00272 | Transient receptor potential cation channel subfamily A member 1 | 4 |
| 26263397 | 10.1021/acs.jnatprod.5b00272 | Transient receptor potential cation channel subfamily V member 1 | 4 |
| - | 10.1016/j.cropro.2010.09.004 | Meloidogyne javanica | 2 |
| 26263397 | 10.1021/acs.jnatprod.5b00272 | ADMET | 2 |
| 23193942 | 10.1021/np300244q | No relevant target | 1 |
| 26263397 | 10.1021/acs.jnatprod.5b00272 | Transient receptor potential cation channel subfamily M member 8 | 1 |
Data from ChEMBL 36 via Core Engine