Compound Detail
CHEMBL2114228
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COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc34)C(=O)[C@@H](C)NC(=O)OC(C)(C)C)c2c1
Basic Information
| ChEMBL ID | CHEMBL2114228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMCOXUHLGWSJFH-RUZDIDTESA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
785.8
MW (Da)
9.46
ALogP
9
HBA
3
HBD
126.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.96 | 7.475 | 11.0 | 8 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 11.0 | nM | 7.96 | Parasite growth inhibition against Plasmodium falciparum FCM29 | 10893302 |
| Plasmodium falciparum | IC50 | = | 18.0 | nM | 7.75 | Parasite growth inhibition against Plasmodium falciparum W2 | 10893302 |
| Plasmodium falciparum | IC50 | = | 23.0 | nM | 7.64 | Parasite growth inhibition against Plasmodium falciparum K1 | 10893302 |
| Plasmodium falciparum | IC50 | = | 32.0 | nM | 7.5 | Parasite growth inhibition against Plasmodium falciparum FCR3 | 10893302 |
| Plasmodium falciparum | IC50 | = | 33.0 | nM | 7.48 | In vitro sensitivity for Plasmodium falciparum FcB1R | 10893302 |
| Plasmodium falciparum | IC50 | = | 57.0 | nM | 7.24 | Growth inhibition of chloroquine-resistant Plasmodium falciparum 3D7 | 10893302 |
| Plasmodium falciparum | IC50 | = | 66.0 | nM | 7.18 | Parasite growth inhibition against Plasmodium falciparum GP1 | 10893302 |
| Plasmodium falciparum | IC50 | = | 89.0 | nM | 7.05 | Parasite growth inhibition against Plasmodium falciparum F32A | 10893302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893302 | 10.1021/jm990946n | Plasmodium falciparum | 8 |
| 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 |
Data from ChEMBL 36 via Core Engine