Compound Detail
CHEMBL1814589
1-ISOTHIOCYANATOPENTANE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1814589 |
| Name | 1-ISOTHIOCYANATOPENTANE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGHJUJBYMSVAJY-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
129.2
MW (Da)
2.28
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 4.38 | 4.1467 | 41500.0 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.12 | 4.12 | 75200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 41500.0 | nM | 4.38 | Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay | 21704523 |
| NON-PROTEIN TARGET | IC50 | = | 75200.0 | nM | 4.12 | Antiproliferative activity against human LoVo/DX cells assessed as reduction in ... | 26639764 |
| LoVo | IC50 | = | 88300.0 | nM | 4.05 | Antiproliferative activity against human LoVo cells assessed as reduction in cel... | 26639764 |
| LoVo | IC50 | = | 98300.0 | nM | 4.01 | Antiproliferative activity against doxorubicin-resistant human LoVo cells after ... | 21704523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine