Compound Detail
CHEMBL513130
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL513130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTGYAMJYVHWJJD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
3.89
ALogP
9
HBA
1
HBD
113.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 5.61 | 1000.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.31 | 5.31 | 4860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of voltage-gated sodium channel in Wistar rat forebrain synaptosomes ... | 19341281 |
| Cytochrome P450 2D6 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human recombinant CYP2D6 | 19341281 |
| Cytochrome P450 1A2 | IC50 | = | 4860.0 | nM | 5.31 | Inhibition of human recombinant CYP1A2 | 19341281 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Displacement of [3H]sipatrigine from Wistar rat brain synaptosomes voltage-gated... | 24601592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24480469 | 10.1016/j.bmcl.2014.01.015 | Soluble guanylate cyclase alpha1/beta1 complex | 3 |
| 19341281 | 10.1021/jm801180p | Hippocampus | 1 |
| 19341281 | 10.1021/jm801180p | Unchecked | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 2D6 | 1 |
| 19341281 | 10.1021/jm801180p | Cytochrome P450 1A2 | 1 |
| 24601592 | 10.1021/jm401881q | Unchecked | 1 |
| 24601592 | 10.1021/jm401881q | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine