Compound Detail
CHEMBL1172156
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CCN(CC)CCNC(=O)c1cccc(-n2ccnc2Nc2cc(Nc3ccc(OC(F)(F)F)cc3)nc(C)n2)c1
Basic Information
| ChEMBL ID | CHEMBL1172156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROOYPSZUFDXWEH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
5.43
ALogP
9
HBA
3
HBD
109.2
PSA (Ų)
0.21
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.34 | 7.34 | 46.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 46.0 | nM | 7.34 | Antimalarial activity Plasmodium falciparum 3D7 | 20610151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20610151 | 10.1016/j.bmcl.2010.05.095 | ADMET | 3 |
| 20610151 | 10.1016/j.bmcl.2010.05.095 | Plasmodium falciparum | 1 |
| 20610151 | 10.1016/j.bmcl.2010.05.095 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine