Compound Detail
CHEMBL224025
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O=C(NCCNc1ccnc2cc(Cl)ccc12)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O
Basic Information
| ChEMBL ID | CHEMBL224025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCIHFKPTZSJTPV-XLDFTUSDSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
659.6
MW (Da)
5.57
ALogP
9
HBA
5
HBD
138.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.11 | 7.11 | 77.0 | 3 |
| Falcipain 2 CHEMBL5800 | IC50 | 5.5 | 5.5 | 3160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3160.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 77.0 | nM | 7.11 | Antiparasitic activity against Plasmodium falciparum W2 | 17052908 |
| Plasmodium falciparum | IC50 | = | 77.0 | nM | 7.11 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 | 19361896 |
| Plasmodium falciparum | IC50 | = | 77.0 | nM | 7.11 | Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... | 25913864 |
| Falcipain 2 | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of Plasmodium falciparum recombinant falcipain-2 | 17052908 |
| Unchecked | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of Plasmodium falciparum falcipain-2 | 19361896 |
| Unchecked | IC50 | = | 3160.0 | nM | 5.5 | Inhibition of Plasmodium falciparum FP2 | 25913864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17052908 | 10.1016/j.bmc.2006.09.055 | Falcipain 2 | 1 |
| 17052908 | 10.1016/j.bmc.2006.09.055 | Plasmodium falciparum | 1 |
| 19361896 | 10.1016/j.ejmech.2009.02.024 | Plasmodium falciparum | 1 |
| 19361896 | 10.1016/j.ejmech.2009.02.024 | Unchecked | 1 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Unchecked | 1 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine