Compound Detail
CHEMBL1814588
BUTYL ISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1814588 |
| Name | BUTYL ISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIMQQADUEULBSO-UHFFFAOYSA-N |
1
Targets
14
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
115.2
MW (Da)
1.89
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas.
EC50 3 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sclerotinia sclerotiorum CHEMBL613280 | EC50 | 4.06 | 4.06 | 87300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sclerotinia sclerotiorum | EC50 | = | 87300.0 | nM | 4.06 | 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 | Pectobacterium carotovorum | 6 |
| - | 10.1007/s00044-012-0323-4 | Rhizoctonia solani | 6 |
| 21704523 | 10.1016/j.bmcl.2011.05.113 | LoVo | 2 |
| - | 10.1016/j.cropro.2010.09.004 | Meloidogyne javanica | 2 |
| 21704523 | 10.1016/j.bmcl.2011.05.113 | A549 | 1 |
| 21704523 | 10.1016/j.bmcl.2011.05.113 | T47D | 1 |
| 21704523 | 10.1016/j.bmcl.2011.05.113 | MCF7 | 1 |
| - | 10.1007/s00044-012-0323-4 | No relevant target | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | LoVo | 1 |
| 26639764 | 10.1016/j.bmcl.2015.11.045 | NON-PROTEIN TARGET | 1 |
| 28342398 | 10.1016/j.ejmech.2017.03.028 | LoVo | 1 |
| 28342398 | 10.1016/j.ejmech.2017.03.028 | Unchecked | 1 |
| 29945793 | 10.1016/j.bmcl.2018.06.042 | LoVo | 1 |
| 29945793 | 10.1016/j.bmcl.2018.06.042 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine