Compound Detail
CHEMBL4081540
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N#Cc1c(-c2ccc(C(F)(F)F)cc2)c(F)c(NCCN2CCC(O)C2)n2c1nc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL4081540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGZCJGDPIPHRNU-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.66
ALogP
6
HBA
2
HBD
76.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.77 | 6.745 | 170.0 | 2 |
| Plasmodium berghei CHEMBL612653 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 170.0 | nM | 6.77 | Anti-plasmodial activity against multidrug resistant Plasmodium falciparum K1 by... | 28094524 |
| Plasmodium falciparum | IC50 | = | 190.0 | nM | 6.72 | Anti-plasmodial activity against chloroquine-sensitive Plasmodium falciparum NF5... | 28094524 |
| Plasmodium berghei | IC50 | = | 1420.0 | nM | 5.85 | Antimalarial activity against GFP-fused Plasmodium berghei ANKA liver stage infe... | 28094524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Unchecked | 4 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Plasmodium falciparum | 3 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | No relevant target | 2 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Plasmodium berghei | 2 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | CHO | 1 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Liver | 1 |
| 28094524 | 10.1021/acs.jmedchem.6b01641 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine