Compound Detail
CHEMBL461242
PHENYLHEXYL ISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL461242 |
| Name | PHENYLHEXYL ISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJNWEQGIPZMBMA-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
219.3
MW (Da)
3.89
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| UACC-903 CHEMBL612446 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| T98G CHEMBL614775 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage migration inhibitory factor | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of macrophage migration inhibitory factor tautomerase activity in hum... | 25743213 |
| UACC-903 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human UACC-903 cells after 72 hrs by MTS assay | 19053750 |
| PC-3 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human PC-3 cells after 72 hrs by MTS assay | 19053750 |
| MDA-MB-231 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay | 19053750 |
| T98G | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human T98G cells after 72 hrs by MTS assay | 19053750 |
| HT-1080 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against human HT1080 cells after 72 hrs by MTS assay | 19053750 |
| Caco-2 | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human Caco-2 cells after 72 hrs by MTS assay | 19053750 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053750 | 10.1021/jm800993r | UACC-903 | 7 |
| 21241062 | 10.1021/jm101199t | Cellular tumor antigen p53 | 2 |
| 19053750 | 10.1021/jm800993r | T98G | 1 |
| 19053750 | 10.1021/jm800993r | PC-3 | 1 |
| 19053750 | 10.1021/jm800993r | Caco-2 | 1 |
| 19053750 | 10.1021/jm800993r | HT-1080 | 1 |
| 19053750 | 10.1021/jm800993r | MDA-MB-231 | 1 |
| 19053750 | 10.1021/jm800993r | Mus musculus | 1 |
| 12425469 | 10.1023/a:1020460700877 | Multidrug resistance-associated protein 1 | 1 |
| 12425469 | 10.1023/a:1020460700877 | ATP-dependent translocase ABCB1 | 1 |
| 25743213 | 10.1016/j.ejmech.2015.02.012 | Macrophage migration inhibitory factor | 1 |
Data from ChEMBL 36 via Core Engine