Compound Detail
CHEMBL501131
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Basic Information
| ChEMBL ID | CHEMBL501131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBYRWBBTOQMSDN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
269.4
MW (Da)
3.09
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.74
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 5.24 | 5.24 | 5760.0 | 1 |
| Vaccinia virus CHEMBL613493 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Vaccinia virus CHEMBL613493 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 1820.0 | nM | 5.74 | DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro | - |
| MRC5 | IC50 | = | 5760.0 | nM | 5.24 | DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells. | - |
| Vaccinia virus | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay | 18808105 |
| Vaccinia virus | EC50 | = | 50000.0 | nM | 4.3 | Antiviral activity against Vaccinia virus WR in BSC1 cells assessed as reduction... | 18808105 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18808105 | 10.1021/jm800366g | Vaccinia virus | 2 |
| 18808105 | 10.1021/jm800366g | ADMET | 1 |
| - | 10.6019/CHEMBL2094269 | MRC5 | 1 |
| - | 10.6019/CHEMBL2094269 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine