Compound Detail
CHEMBL3426272
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
Nc1nccc(-c2cn(S(=O)(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])c3ccc(Br)cc23)n1
Basic Information
| ChEMBL ID | CHEMBL3426272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZKOEECWYVUHSS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
542.3
MW (Da)
4.61
ALogP
8
HBA
1
HBD
134.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.59 | 5.53 | 2558.6 | 4 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | IC50 | = | 530.0 | nM | 6.28 | Inhibition of Dyrk1A (unknown origin) using Woodtide as substrate after 30 mins ... | 26048785 |
| Plasmodium falciparum | IC50 | = | 2560.0 | nM | 5.59 | Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a... | 26005918 |
| Plasmodium falciparum | IC50 | = | 2558.59 | nM | 5.59 | Antiplasmodial activity against Plasmodium falciparum D6 infected in human RBC a... | 26005918 |
| Plasmodium falciparum | IC50 | = | 3410.0 | nM | 5.47 | Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a... | 26005918 |
| Plasmodium falciparum | IC50 | = | 3411.93 | nM | 5.47 | Antiplasmodial activity against Plasmodium falciparum W2 infected in human RBC a... | 26005918 |
| SH-SY5Y | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 24 hrs... | 26048785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005918 | 10.1016/j.ejmech.2015.05.020 | Plasmodium falciparum | 4 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | Unchecked | 4 |
| 26048785 | 10.1016/j.bmcl.2015.05.034 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 2 |
| 26048785 | 10.1016/j.bmcl.2015.05.034 | SH-SY5Y | 2 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | Mycobacterium tuberculosis | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | SK-MEL | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | KB | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | SK-OV-3 | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | BT-549 | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | LLC-PK1 | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | Vero | 1 |
| 26005918 | 10.1016/j.ejmech.2015.05.020 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine