Compound Detail
CHEMBL194931
QUINALDINE 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 | CHEMBL194931 |
| Name | QUINALDINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMUQFGGVLNAIOZ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
143.2
MW (Da)
2.54
ALogP
1
HBA
0
HBD
12.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Cytochrome P450 2A5 CHEMBL4085 | IC50 | 4.1 | 4.1 | 79983.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 40000.0 | nM | 4.4 | Inhibitory concentration against recombinant human cytochrome P450 1A2 | 15916432 |
| Cytochrome P450 2A5 | IC50 | = | 80000.0 | nM | 4.1 | Inhibitory concentration against mouse cytochrome P450 2A5 | 15658857 |
| Cytochrome P450 2A5 | IC50 | = | 79983.43 | nM | 4.1 | Inhibition of mouse CYP2A5 | 19110342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31922756 | 10.1021/acs.jmedchem.9b01492 | Neutrophil cytosol factor 1 | 2 |
| 15916432 | 10.1021/jm0489713 | Cytochrome P450 1A2 | 1 |
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A6 | 1 |
| 15658857 | 10.1021/jm049536b | Cytochrome P450 2A5 | 1 |
| 15658857 | 10.1021/jm049536b | ADMET | 1 |
| 17154519 | 10.1021/jm060601m | Histone acetyltransferase GCN5 | 1 |
| 19110342 | 10.1016/j.ejmech.2008.11.010 | Cytochrome P450 2A5 | 1 |
| 19110342 | 10.1016/j.ejmech.2008.11.010 | Cytochrome P450 2A6 | 1 |
| 22608675 | 10.1016/j.ejmech.2012.04.029 | Leishmania donovani | 1 |
| 22608675 | 10.1016/j.ejmech.2012.04.029 | J774.A1 | 1 |
| 22608675 | 10.1016/j.ejmech.2012.04.029 | HepG2 | 1 |
| 24946216 | 10.1016/j.ejmech.2014.06.014 | Plasmodium falciparum | 1 |
| 24946216 | 10.1016/j.ejmech.2014.06.014 | HepG2 | 1 |
| 27112450 | 10.1016/j.bmc.2016.04.005 | Proteasome Macropain subunit MB1 | 1 |
Data from ChEMBL 36 via Core Engine