Compound Detail
CHEMBL2331690
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COc1cc(NC(C)CCCNC(c2cccc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)c2)c2nnnn2C(C)(C)C)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL2331690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSFKMVHCMLIAMJ-KLTALTENSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
670.8
MW (Da)
5.03
ALogP
14
HBA
2
HBD
169.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.01 | 6.01 | 985.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 985.0 | nM | 6.01 | Antimalarial activity against Plasmodium falciparum K1 assessed as inhibition of... | 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