Compound Detail
CHEMBL127643
DIMETHISOQUIN 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL127643 |
| Name | DIMETHISOQUIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | XNMYNYSCEJBRPZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
3
Known Names
1
Indications
Molecular Properties
272.4
MW (Da)
3.52
ALogP
3
HBA
0
HBD
25.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Pruritus
ATC Classification
D04AB05
quinisocaine
Level 1: DERMATOLOGICALS
Level 2: ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC.
Activity Summary
IC50 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2096682 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 4.16 | 4.16 | 68680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel alpha subunits; brain (Types I, II, III) | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on vol... | 2579237 |
| Bile salt export pump | IC50 | = | 68680.0 | nM | 4.16 | Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... | 22961681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2579237 | 10.1021/jm00381a019 | Sodium channel alpha subunits; brain (Types I, II, III) | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 24332655 | 10.1016/j.bmc.2013.11.049 | Unchecked | 1 |
| 22961681 | 10.1124/dmd.112.047068 | Bile salt export pump | 1 |
| - | 10.1101/2020.04.21.054387 | SARS-CoV-2 | 1 |
| 38318365 | 10.1016/j.isci.2024.108907 | Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 | 1 |
Data from ChEMBL 36 via Core Engine