Compound Detail
CHEMBL4743985
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COc1ccc(CN2CCOCC2)cc1-c1cc2c(-c3ccc(C(=O)O)c(C(C)C)c3)ccnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL4743985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIELWRKALXQOOB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
5.56
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.9
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.05 | 8.025 | 9.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.9 | 5.885 | 1258.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... | 32787140 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... | 32787140 |
| Plasmodium falciparum | EC50 | = | 1258.93 | nM | 5.9 | Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... | 32787140 |
| Plasmodium falciparum | EC50 | = | 1339.0 | nM | 5.87 | Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... | 32787140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787140 | 10.1021/acs.jmedchem.0c00451 | Unchecked | 2 |
| 32787140 | 10.1021/acs.jmedchem.0c00451 | Plasmodium falciparum | 2 |
| 32787140 | 10.1021/acs.jmedchem.0c00451 | No relevant target | 1 |
| 32787140 | 10.1021/acs.jmedchem.0c00451 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine