Compound Detail
CHEMBL504195
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C[C@H]1[C@H](OC(=O)CCC(=O)NCCCNc2nc(N)nc(N)n2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL504195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRCZARHDTXQQAQ-SBXHQFDBSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
1.49
ALogP
13
HBA
4
HBD
195.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.58 | 5.4233 | 2600.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 2600.0 | nM | 5.58 | Antitrypanosomal activity against wild type Trypanosoma brucei brucei s427 after... | 19250832 |
| Trypanosoma brucei brucei | IC50 | = | 2900.0 | nM | 5.54 | Antitrypanosomal activity against TbAT1 knock out Trypanosoma brucei brucei muta... | 19250832 |
| Trypanosoma brucei brucei | IC50 | = | 7100.0 | nM | 5.15 | Antitrypanosomal activity against TbAT1 knock out and pentamidine-resistant Tryp... | 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