Compound Detail
CHEMBL4464531
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CCc1nn2c(/C=N/N=C3\SC(CCOC(C)=O)C(=O)N3c3ccc(O)cc3)c(-c3ccc(Br)cc3)nc2s1
Basic Information
| ChEMBL ID | CHEMBL4464531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRKPZJYSMSHFQV-QIZPUFOESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
627.5
MW (Da)
5.28
ALogP
11
HBA
1
HBD
121.8
PSA (Ų)
0.16
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.95 | 4.95 | 11160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | IC50 | = | 1000.0 | nM | 6.0 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei gambien... | 31051403 |
| Unchecked | IC50 | = | 11160.0 | nM | 4.95 | Cytotoxicity against human AB943 cells assessed as reduction in cell viability a... | 31051403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Unchecked | 2 |
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei gambiense | 1 |
Data from ChEMBL 36 via Core Engine