Compound Detail
CHEMBL396000
METHYLISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL396000 |
| Name | METHYLISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
73.1
MW (Da)
0.72
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sclerotinia sclerotiorum CHEMBL613280 | EC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sclerotinia sclerotiorum | EC50 | = | 79000.0 | nM | 4.1 | Fungistatic activity in Sclerotinia sclerotiorum assessed as inhibition of mycel... | 21370393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21370393 | 10.1002/ps.2126 | Sclerotinia sclerotiorum | 28 |
| - | 10.1007/s00044-012-0323-4 | Rhizoctonia solani | 6 |
| - | 10.1007/s00044-012-0323-4 | Pectobacterium carotovorum | 6 |
| 22769561 | 10.1021/jf302075w | Meloidogyne incognita | 2 |
| 26338358 | 10.1016/j.bmcl.2015.08.065 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 17126022 | 10.1016/j.bmc.2006.11.013 | Caenorhabditis elegans | 1 |
| - | 10.1007/s00044-012-0323-4 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine