Compound Detail
CHEMBL4871319
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Cc1ncc([N+](=O)[O-])n1CCn1cc(CN2C(=O)/C(=N\NC(N)=S)c3ccccc32)nn1
Basic Information
| ChEMBL ID | CHEMBL4871319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOSHYMFQKBVLFZ-JWGURIENSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
0.48
ALogP
10
HBA
2
HBD
162.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tritrichomonas foetus CHEMBL4888467 | IC50 | 6.22 | 6.22 | 600.0 | 2 |
| Trichomonas vaginalis CHEMBL612884 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tritrichomonas foetus | IC50 | = | 600.0 | nM | 6.22 | Anti-trichomonas activity against Trichomonas foetus C1 incubated for 24 hrs by ... | 33234343 |
| Tritrichomonas foetus | IC50 | = | 600.0 | nM | 6.22 | Anti-trichomonas activity against Trichomonas foetus D1 incubated for 24 hrs by ... | 33234343 |
| Trichomonas vaginalis | IC50 | = | 2600.0 | nM | 5.58 | Anti-trichomonas activity against Trichomonas vaginalis G3 incubated for 24 hrs ... | 33234343 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33234343 | 10.1016/j.ejmech.2020.112994 | Tritrichomonas foetus | 2 |
| 33234343 | 10.1016/j.ejmech.2020.112994 | Trichomonas vaginalis | 1 |
Data from ChEMBL 36 via Core Engine