Compound Detail
CHEMBL4642933
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O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccc([N+](=O)[O-])o1
Basic Information
| ChEMBL ID | CHEMBL4642933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHBUZXNTKZZXRU-ZPICJPFVSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.91
ALogP
6
HBA
1
HBD
119.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei gambiense CHEMBL613768 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 5.56 | 5.56 | 2730.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3733 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei gambiense | EC50 | = | 70.0 | nM | 7.16 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei gambie... | 37984297 |
| Trypanosoma brucei | EC50 | = | 110.0 | nM | 6.96 | Antitrypanosomal activity against Trypanosoma brucei | 32527539 |
| Trypanosoma brucei brucei | EC50 | = | 110.0 | nM | 6.96 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei brucei... | 37984297 |
| Trypanosoma brucei rhodesiense | EC50 | = | 2730.0 | nM | 5.56 | Antitrypanosomal activity against bloodstream forms of Trypanosoma brucei rhodes... | 37984297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37984297 | 10.1016/j.ejmech.2023.115954 | ADMET | 4 |
| 32527539 | 10.1016/j.bmcl.2020.127217 | Rhodesain | 2 |
| 32527539 | 10.1016/j.bmcl.2020.127217 | Trypanosoma brucei | 1 |
| 32527539 | 10.1016/j.bmcl.2020.127217 | HepG2 | 1 |
| 32527539 | 10.1016/j.bmcl.2020.127217 | Unchecked | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Trypanosoma brucei brucei | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Trypanosoma brucei gambiense | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Trypanosoma brucei rhodesiense | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | HepG2 | 1 |
| 37984297 | 10.1016/j.ejmech.2023.115954 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine