Compound Detail
CHEMBL4526853
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O=C(CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL4526853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNDSOHVPPDYEMN-RWPZCVJISA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
5.17
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania major CHEMBL612879 | IC50 | 5.09 | 5.09 | 8090.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.97 | 4.97 | 10630.0 | 2 |
| MRC5 CHEMBL614181 | IC50 | 4.3 | 4.3 | 49820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania major | IC50 | = | 8090.0 | nM | 5.09 | Antileishmanial activity against Leishmania major FV1 assessed as reduction in p... | 33091607 |
| Trypanosoma brucei brucei | IC50 | = | 10630.0 | nM | 4.97 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 31051403 |
| Trypanosoma brucei brucei | IC50 | = | 10630.0 | nM | 4.97 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 33091607 |
| MRC5 | IC50 | = | 49820.0 | nM | 4.3 | Cytotoxicity against human MRC5 cells after 24 hrs by redox-sensitive dye based ... | 33091607 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31051403 | 10.1016/j.ejmech.2019.04.052 | Trypanosoma brucei brucei | 1 |
| 33091607 | 10.1016/j.bmcl.2020.127616 | Trypanosoma brucei brucei | 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