Compound Detail
CHEMBL463820
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CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCCCNc4nc(N)nc(N)n4)cn1c23
Basic Information
| ChEMBL ID | CHEMBL463820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPQFJFDJEFPJKU-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
0.85
ALogP
13
HBA
3
HBD
166.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.5 | 4.4833 | 31500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 31600.0 | nM | 4.5 | Antitrypanosomal activity against wild type Trypanosoma brucei brucei s427 after... | 19250832 |
| Trypanosoma brucei brucei | IC50 | = | 31500.0 | nM | 4.5 | Antitrypanosomal activity against TbAT1 knock out and pentamidine-resistant Tryp... | 19250832 |
| Trypanosoma brucei brucei | IC50 | = | 35700.0 | nM | 4.45 | Antitrypanosomal activity against TbAT1 knock out Trypanosoma brucei brucei muta... | 19250832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250832 | 10.1016/j.bmc.2009.01.058 | Trypanosoma brucei brucei | 5 |
Data from ChEMBL 36 via Core Engine