Compound Detail
CHEMBL4747064
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O=C(CC1S/C(=N\N=C/C=C/c2ccccc2)N(Cc2ccco2)C1=O)Nc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4747064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKLMBSMJKSPHHB-OSNCDDNRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
5.83
ALogP
6
HBA
1
HBD
87.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | IC50 | 4.92 | 4.92 | 12020.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.81 | 4.81 | 15580.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 4.74 | 4.74 | 18390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | IC50 | = | 12020.0 | nM | 4.92 | Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ... | 33091607 |
| BJ | IC50 | = | 15580.0 | nM | 4.81 | Cytotoxicity against human BJ cells after 24 hrs by redox-sensitive dye based fl... | 33091607 |
| Leishmania major | IC50 | = | 18390.0 | nM | 4.74 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei brucei | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei gambiense | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Leishmania major | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | BJ | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | MRC5 | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine