Compound Detail
CHEMBL1774611
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COc1ccc(C(=O)/C=C/c2ccc(O)c(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)c2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL1774611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVOHORZSLVQNDN-ONNFQVAWSA-N |
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
544.0
MW (Da)
5.83
ALogP
7
HBA
1
HBD
75.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.52 | 6.3467 | 300.0 | 6 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7567 | hr | Mus musculus |
| T1/2 | 0.9767 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 300.0 | nM | 6.52 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 b... | 21500839 |
| Plasmodium falciparum | IC50 | = | 300.0 | nM | 6.52 | Antimalarial activity against Plasmodium falciparum W2 assessed as inhibition of... | 25913864 |
| Plasmodium falciparum | IC50 | = | 500.0 | nM | 6.3 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... | 21500839 |
| Plasmodium falciparum | IC50 | = | 500.0 | nM | 6.3 | Antimalarial activity against Plasmodium falciparum Dd2 assessed as inhibition o... | 25913864 |
| Plasmodium falciparum | IC50 | = | 600.0 | nM | 6.22 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 21500839 |
| Plasmodium falciparum | IC50 | = | 600.0 | nM | 6.22 | Antimalarial activity against Plasmodium falciparum D10 assessed as inhibition o... | 25913864 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Plasmodium falciparum falcipain 2 assessed as benzyloxycarbonyl-Ph... | 21500839 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21500839 | 10.1021/jm200149e | No relevant target | 4 |
| 21500839 | 10.1021/jm200149e | Plasmodium falciparum | 4 |
| 25913864 | 10.1016/j.bmc.2015.04.017 | Plasmodium falciparum | 3 |
| 21500839 | 10.1021/jm200149e | Unchecked | 2 |
| 21500839 | 10.1021/jm200149e | Liver | 1 |
| 21500839 | 10.1021/jm200149e | Liver microsomes | 1 |
| 21500839 | 10.1021/jm200149e | CHO | 1 |
Data from ChEMBL 36 via Core Engine