Compound Detail
CHEMBL90812
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CCCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)Cc3ccc(C)cc3)c(C(=O)c3ccccc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL90812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQFOKUOZBOLAAB-HMMYKYKNSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
6.85
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.7 | 6.56 | 200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against Plasmodium falciparum Dd2 in erythrocytes | 11212126 |
| Plasmodium falciparum | IC50 | = | 250.0 | nM | 6.6 | Antimalarial activity against Plasmodium falciparum 3D7 in erythrocytes | 11844668 |
| Plasmodium falciparum | IC50 | = | 340.0 | nM | 6.47 | Antimalarial activity against Plasmodium falciparum Dd2 in erythrocytes | 11844668 |
| Plasmodium falciparum | IC50 | = | 340.0 | nM | 6.47 | Inhibitory concentration against multidrug-resistant Plasmodium falciparum Dd2. | 12217353 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844668 | 10.1016/s0960-894x(01)00798-3 | Plasmodium falciparum | 2 |
| 11212126 | 10.1016/s0960-894x(00)00684-3 | Plasmodium falciparum | 1 |
| 12217353 | 10.1016/s0960-894x(02)00555-3 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine