Compound Detail
CHEMBL4445381
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COc1cc(NC(C)CCCNC(=O)/C=C/C(=O)Nc2ccc(C(F)(F)F)cc2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4445381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRIVUDJNBWWZSZ-VAWYXSNFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
5.15
ALogP
5
HBA
3
HBD
92.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.11 | 5.11 | 7740.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 110.0 | nM | 6.96 | Antimalarial activity against Plasmodium berghei infected in human Huh7 cells af... | 31472472 |
| Plasmodium falciparum | IC50 | = | 7740.0 | nM | 5.11 | Antimalarial activity against erythrocytic stage of Plasmodium falciparum by HRP... | 31472472 |
| Plasmodium falciparum | IC50 | = | 7740.0 | nM | 5.11 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 by... | 31472472 |
| Plasmodium falciparum | IC50 | = | 7740.0 | nM | 5.11 | Antimalarial activity against Plasmodium falciparum Dd2 by HRP2 assay | 31472472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31472472 | 10.1016/j.ejmech.2019.111640 | Plasmodium falciparum | 3 |
| 32631537 | 10.1016/j.bmcl.2020.127336 | Unchecked | 2 |
| 32631537 | 10.1016/j.bmcl.2020.127336 | Chromobacterium violaceum | 2 |
| 31472472 | 10.1016/j.ejmech.2019.111640 | Plasmodium berghei | 1 |
Data from ChEMBL 36 via Core Engine