Compound Detail
CHEMBL1945422
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CN1CCN(CCCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1945422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSJMZVJFLOQGCD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
2.94
ALogP
7
HBA
1
HBD
82.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 16.0 | nM | 7.8 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ... | 22264753 |
| MRC5 | EC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescen... | 22264753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264753 | 10.1016/j.bmc.2011.12.018 | Trypanosoma brucei | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | MRC5 | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine