Compound Detail
CHEMBL4537622
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CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C2CCN(CCC(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4537622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYVBCXDVWVZUQX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
9.14
ALogP
3
HBA
0
HBD
36.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmepsin II CHEMBL4414 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| Plasmepsin 4 CHEMBL3988607 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Plasmepsin I CHEMBL4687 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.11 | 6.11 | 774.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmepsin II | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 | 31913032 |
| Plasmepsin 4 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 | 31913032 |
| Plasmepsin I | IC50 | = | 104.0 | nM | 6.98 | Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 | 31913032 |
| Plasmodium falciparum | IC50 | = | 774.0 | nM | 6.11 | Antimalarial activity against Plasmodium falciparum K1 | 31913032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin II | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin I | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmepsin 4 | 1 |
| 31913032 | 10.1021/acs.jmedchem.9b01622 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine