Compound Detail
CHEMBL90496
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COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)c2c1
Basic Information
| ChEMBL ID | CHEMBL90496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRDILVFOZFUIBO-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
599.6
MW (Da)
9.50
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.8
Kd 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.8 | 6.114 | 16.0 | 5 |
| KB CHEMBL398 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 16.0 | nM | 7.8 | In vitro sensitivity for Plasmodium falciparum FcB1R | 10893302 |
| KB | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human KB cells after 72 hrs by MTS assay | 19879150 |
| Plasmodium falciparum | IC50 | = | 1010.0 | nM | 6.0 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR3... | 19879150 |
| Plasmodium falciparum | IC50 | = | 1110.0 | nM | 5.96 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Bre1... | 19879150 |
| Plasmodium falciparum | IC50 | = | 3390.0 | nM | 5.47 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 19879150 |
| Plasmodium falciparum | IC50 | = | 4550.0 | nM | 5.34 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 19879150 |
| Unchecked | Kd | = | 20000.0 | nM | 4.7 | Binding affinity to synthetic hematin by spectrophotometry | 19879150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19879150 | 10.1016/j.bmc.2009.10.005 | Unchecked | 6 |
| 10893302 | 10.1021/jm990946n | MRC5 | 4 |
| 10893302 | 10.1021/jm990946n | Trypanosoma brucei | 4 |
| 10893302 | 10.1021/jm990946n | Trypanosoma cruzi | 4 |
| 10893302 | 10.1021/jm990946n | Leishmania infantum | 4 |
| 19879150 | 10.1016/j.bmc.2009.10.005 | Plasmodium falciparum | 4 |
| 10893302 | 10.1021/jm990946n | Plasmodium falciparum | 1 |
| 19879150 | 10.1016/j.bmc.2009.10.005 | No relevant target | 1 |
| 19879150 | 10.1016/j.bmc.2009.10.005 | KB | 1 |
Data from ChEMBL 36 via Core Engine