Compound Detail
CHEMBL77670
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CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(S(=O)(=O)c2ccc(N=C3N(C(=O)OC(C)(C)C)CCN3C(=O)OC(C)(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL77670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHZOOSRNWIFRHB-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
784.9
MW (Da)
7.47
ALogP
12
HBA
0
HBD
177.0
PSA (Ų)
0.28
QED
3
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.58 | 5.58 | 2600.0 | 2 |
| L6 CHEMBL614793 | IC50 | 4.25 | 4.25 | 56400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 55.0 | nM | 7.26 | Antiplasmodial activity against Plasmodium falciparum K1 in [3H]hypoxanthine inc... | 18247550 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2600.0 | nM | 5.58 | In vitro antitrypanosomal activity against Trypanosoma brucei rhodesiense | 15084128 |
| Trypanosoma brucei rhodesiense | IC50 | = | 2600.0 | nM | 5.58 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 | 18247550 |
| L6 | IC50 | = | 56400.0 | nM | 4.25 | Cytotoxicity against rat L6 cells | 18247550 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084128 | 10.1021/jm031024u | L6 | 2 |
| 15084128 | 10.1021/jm031024u | Trypanosoma brucei rhodesiense | 1 |
| 18247550 | 10.1021/jm7013088 | Trypanosoma brucei rhodesiense | 1 |
| 18247550 | 10.1021/jm7013088 | Plasmodium falciparum | 1 |
| 18247550 | 10.1021/jm7013088 | L6 | 1 |
| 18247550 | 10.1021/jm7013088 | Unchecked | 1 |
| 18247550 | 10.1021/jm7013088 | Ferriprotoporphyrin IX | 1 |
Data from ChEMBL 36 via Core Engine