Compound Detail
CHEMBL2331631
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CC(C)(C)n1nnnc1C(NCCNc1ccnc2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL2331631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRNDJPCKZDMODY-YMQLSTQVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
633.1
MW (Da)
4.50
ALogP
13
HBA
2
HBD
160.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.61 | 4.61 | 24600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 100.0 | nM | 7.0 | Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of... | 24900574 |
| L6 | IC50 | = | 24600.0 | nM | 4.61 | Cytotoxicity against rat L6 cells after 72 hrs by fluorometric analysis | 24900574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900574 | 10.1021/ml300362a | Unchecked | 1 |
| 24900574 | 10.1021/ml300362a | L6 | 1 |
| 24900574 | 10.1021/ml300362a | Mycobacterium tuberculosis | 1 |
| 24900574 | 10.1021/ml300362a | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine