Compound Detail
CHEMBL309036
PHENYLISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL309036 |
| Name | PHENYLISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKFJKGMPGYROCL-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
135.2
MW (Da)
2.42
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas.
IC50 3 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.01 | 6.01 | 984.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 984.0 | nM | 6.01 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability b... | 30594028 |
| Macrophage migration inhibitory factor | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of macrophage migration inhibitory factor tautomerase activity in hum... | 25743213 |
| Unchecked | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of Escherichia coli MurA using UNAG and PEP as substrate preincubated... | 30321804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21370393 | 10.1002/ps.2126 | Sclerotinia sclerotiorum | 28 |
| 30321804 | 10.1016/j.ejmech.2018.10.010 | Unchecked | 5 |
| 21241062 | 10.1021/jm101199t | Cellular tumor antigen p53 | 3 |
| 3097318 | 10.1021/jm00161a040 | Aldo-keto reductase family 1 member B1 | 2 |
| - | 10.1016/j.cropro.2010.09.004 | Meloidogyne javanica | 2 |
| 26338358 | 10.1016/j.bmcl.2015.08.065 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 30321804 | 10.1016/j.ejmech.2018.10.010 | Cathepsin B | 2 |
| 20553011 | 10.1021/tx1000865 | Hepatotoxicity | 1 |
| 20843939 | 10.1124/dmd.110.035113 | Hepatotoxicity | 1 |
| 25743213 | 10.1016/j.ejmech.2015.02.012 | Macrophage migration inhibitory factor | 1 |
| 30594028 | 10.1016/j.ejmech.2018.11.026 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine