Compound Detail
CHEMBL3814229
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COc1ccnc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C(C)C)s4)n(C)c3)n(C)c2)c1
Basic Information
| ChEMBL ID | CHEMBL3814229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQALZFZCNBXRGD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
676.8
MW (Da)
3.35
ALogP
12
HBA
5
HBD
180.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.56 | 5.545 | 2731.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2731.0 | nM | 5.56 | Antimalarial activity against Plasmodium falciparum 3D7 incubated for 72 hours b... | 27212070 |
| Plasmodium falciparum | IC50 | = | 2970.0 | nM | 5.53 | Antimalarial activity against Plasmodium falciparum Dd2 incubated for 72 hours b... | 27212070 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27212070 | 10.1016/j.bmcl.2016.05.039 | Plasmodium falciparum | 2 |
| 27212070 | 10.1016/j.bmcl.2016.05.039 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine