Compound Detail
CHEMBL4161190
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COc1cc(NC(C)CCCNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4161190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTABLQWNIXFKFL-BQYQJAHWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
525.5
MW (Da)
6.69
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium berghei CHEMBL612653 | IC50 | 5.62 | 5.265 | 2393.3 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium berghei | IC50 | = | 2393.3 | nM | 5.62 | Antimalarial activity against liver stage of firefly luciferase-expressing Plasm... | 29220797 |
| Plasmodium falciparum | IC50 | = | 11300.0 | nM | 4.95 | Antiplasmodial activity against erythrocytic stage of Plasmodium falciparum NF54... | 29407988 |
| Plasmodium berghei | IC50 | = | 12400.0 | nM | 4.91 | Antimalarial activity against erythrocyte stage of firefly luciferase-expressing... | 29220797 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Plasmodium berghei | 3 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Plasmodium falciparum | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | L6 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Unchecked | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium tuberculosis | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium complex sp. | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | Mycobacterium avium | 1 |
| 29220797 | 10.1016/j.ejmech.2017.11.083 | L6 | 1 |
Data from ChEMBL 36 via Core Engine