Compound Detail
CHEMBL4224764
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Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)N[C@@H](Cc2cccnc2)C(=O)NC2(C#N)CC2)s1
Basic Information
| ChEMBL ID | CHEMBL4224764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SLEOPCUPIURCHM-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
3.08
ALogP
7
HBA
2
HBD
112.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of Plasmodium falciparum falcipain-2 | 29615344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Unchecked | 4 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Falcipain 2 | 1 |
Data from ChEMBL 36 via Core Engine