Compound Detail
CHEMBL4227031
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CN1CCN(Cc2ccc(-c3cncc(C(=O)N[C@@H](Cc4cccnc4)C(=O)NC4(C#N)CC4)c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4227031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZZSKROUIHBEPI-MHZLTWQESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
2.40
ALogP
7
HBA
2
HBD
114.2
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.7
IC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Falcipain 2 CHEMBL5800 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Falcipain 2 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of Plasmodium falciparum falcipain-2 | 29615344 |
| Plasmodium falciparum | EC50 | = | 2000.0 | nM | 5.7 | Antimalarial activity against Plasmodium falciparum infected in human erythrocyt... | 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 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | Plasmodium falciparum | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | HeLa | 1 |
| 29615344 | 10.1016/j.bmcl.2018.03.069 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine