Compound Detail
CHEMBL2391243
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COC(=O)c1ccc2nc3n(C)c4ccc(Br)cc4c(NCCCNC(=O)Nc4ccccc4)c-3c2c1
Basic Information
| ChEMBL ID | CHEMBL2391243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLNPYMNXDXIWSK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
6.00
ALogP
6
HBA
3
HBD
97.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| L6 CHEMBL614793 | IC50 | 5.17 | 5.17 | 6740.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 8.05 | nM | 8.09 | Antimalarial activity against chloroquine-sensitive erythrocytic stage of Plasmo... | 23685569 |
| L6 | IC50 | = | 6740.0 | nM | 5.17 | Cytotoxicity against rat L6 cells assessed as growth inhibition after 70 hrs by ... | 23685569 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of beta-haematin formation after 5 to 6 hrs by UV-vis spectamax plate... | 23685569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23685569 | 10.1016/j.ejmech.2013.03.072 | Unchecked | 2 |
| 23685569 | 10.1016/j.ejmech.2013.03.072 | L6 | 1 |
| 23685569 | 10.1016/j.ejmech.2013.03.072 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine