Compound Detail
CHEMBL3356380
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c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/C[C@@H]2CCCN3CCCC[C@H]23)cc1
Basic Information
| ChEMBL ID | CHEMBL3356380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UESKUWXHNZXCQX-JLLHUNCQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
7.04
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.43 | 6.26 | 370.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 370.0 | nM | 6.43 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 25497962 |
| Plasmodium falciparum | IC50 | = | 810.0 | nM | 6.09 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 25497962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25497962 | 10.1016/j.bmc.2014.11.028 | Unchecked | 5 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Plasmodium falciparum | 3 |
| 25464882 | 10.1016/j.bmc.2014.10.035 | Mycobacterium tuberculosis | 2 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Leishmania infantum | 1 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Leishmania tropica | 1 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | Leishmania braziliensis | 1 |
| 25497962 | 10.1016/j.bmc.2014.11.028 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine