Compound Detail
CHEMBL2324280
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O=C(Nc1ccc(F)c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL2324280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAVZXUAHPYCACY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
512.0
MW (Da)
5.33
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Trypanosoma brucei gambiense CHEMBL613768 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.0 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 58.0 | nM | 7.24 | Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... | 23484493 |
| Trypanosoma brucei rhodesiense | EC50 | = | 140.0 | nM | 6.85 | Antitrypanosomal activity against bloodstream forms of wild type Trypanosoma bru... | 23484493 |
| Trypanosoma brucei gambiense | EC50 | = | 170.0 | nM | 6.77 | Antitrypanosomal activity against Trypanosoma brucei gambiense STIB930 after 70 ... | 23484493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23484493 | 10.1021/jm301687p | ADMET | 1 |
| 23484493 | 10.1021/jm301687p | No relevant target | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei gambiense | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei rhodesiense | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei brucei | 1 |
| 23484493 | 10.1021/jm301687p | HepG2 | 1 |
| 23484493 | 10.1021/jm301687p | BJ | 1 |
| 23484493 | 10.1021/jm301687p | Raji | 1 |
| 23484493 | 10.1021/jm301687p | HEK293 | 1 |
| 23484493 | 10.1021/jm301687p | Liver | 1 |
| 23484493 | 10.1021/jm301687p | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine