Compound Detail
CHEMBL1381098
1-NAPHTHYLISOTHIOCYANATE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1381098 |
| Name | 1-NAPHTHYLISOTHIOCYANATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBDOSUUXMYMWQH-UHFFFAOYSA-N |
12
Targets
22
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
185.2
MW (Da)
3.57
ALogP
2
HBA
0
HBD
12.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 13 meas. best 6.0
Ki 9 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 5.63 | 5.63 | 2352.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 5.59 | 5.59 | 2589.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.46 | 5.46 | 3448.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 5.2 | 5.2 | 6272.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 5.17 | 5.17 | 6699.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 5.16 | 5.16 | 7001.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.12 | 5.12 | 7593.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 5.1 | 5.1 | 7924.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 4.86 | 4.86 | 13788.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 4.84 | 4.84 | 14293.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 4.81 | 4.81 | 15403.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 4.8 | 4.8 | 16009.0 | 1 |
| Androgen receptor CHEMBL3072 | Ki | 4.77 | 4.77 | 17009.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.65 | 4.65 | 22442.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | IC50 | 4.6 | 4.6 | 25158.0 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 4.59 | 4.59 | 25513.0 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | IC50 | 4.56 | 4.56 | 27576.0 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | IC50 | 4.26 | 4.26 | 54539.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.22 | 4.19 | 60000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885861 | Rattus norvegicus | 1448 |
| - | 10.6019/CHEMBL3885881 | Rattus norvegicus | 1187 |
| 17428028 | 10.1021/ci6004542 | Phospholipidosis | 1 |
| 20799726 | 10.1021/mp100103e | Phospholipidosis | 1 |
| 20553011 | 10.1021/tx1000865 | Hepatotoxicity | 1 |
| 20843939 | 10.1124/dmd.110.035113 | Hepatotoxicity | 1 |
| 22194678 | 10.1371/journal.pcbi.1002310 | Hepatotoxicity | 1 |
| 15176077 | 10.1002/jps.20101 | ATP-dependent translocase ABCB1 | 1 |
| 12425469 | 10.1023/a:1020460700877 | Multidrug resistance-associated protein 1 | 1 |
| 12425469 | 10.1023/a:1020460700877 | ATP-dependent translocase ABCB1 | 1 |
| 20829430 | 10.1093/toxsci/kfq269 | Bile salt export pump | 1 |
| 23956101 | 10.1093/toxsci/kft176 | Bile salt export pump | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 2 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 3 | 1 |
| 23956101 | 10.1093/toxsci/kft176 | ATP-binding cassette sub-family C member 4 | 1 |
Data from ChEMBL 36 via Core Engine