Compound Detail
CHEMBL1945419
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O=C1C=CC(O)(c2cc3ccccc3n2S(=O)(=O)c2ccc(CCC(=O)N3CCOCC3)cc2)C=C1
Basic Information
| ChEMBL ID | CHEMBL1945419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIUOMGKOUVBPBX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.55
ALogP
7
HBA
1
HBD
105.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 7.17 | 7.17 | 67.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 36.0 | nM | 7.44 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ... | 22264753 |
| MRC5 | EC50 | = | 67.0 | nM | 7.17 | 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