Compound Detail
CHEMBL187263
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Basic Information
| ChEMBL ID | CHEMBL187263 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMDLNQKNDFFWBU-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
262.2
MW (Da)
2.45
ALogP
5
HBA
1
HBD
94.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.12
IC50 2 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.12 | 7.12 | 76.5 | 1 |
| ATP-dependent molecular chaperone HSP82 CHEMBL1293251 | EC50 | 5.87 | 5.87 | 1339.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.45 | 5.0 | 3547.0 | 2 |
| No relevant target CHEMBL2362975 | IC50 | 4.26 | 4.26 | 54936.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.2 | 4.2 | 63475.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 76.5 | nM | 7.12 | Trypanocidal activity against bloodstream form of Trypanosoma brucei brucei 427 ... | 23281892 |
| ATP-dependent molecular chaperone HSP82 | EC50 | = | 1339.0 | nM | 5.87 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... | - |
| Unchecked | EC50 | = | 3547.0 | nM | 5.45 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... | - |
| Unchecked | EC50 | = | 28152.0 | nM | 4.55 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
| No relevant target | IC50 | = | 54936.0 | nM | 4.26 | PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... | - |
| Unchecked | IC50 | = | 63475.0 | nM | 4.2 | PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456272 | 10.1021/jm049972y | Vero | 2 |
| 15456272 | 10.1021/jm049972y | Mycobacterium tuberculosis | 1 |
| 15456272 | 10.1021/jm049972y | UDP-galactopyranose mutase | 1 |
| 15456272 | 10.1021/jm049972y | ADMET | 1 |
| 23281892 | 10.1021/jm301215e | Unchecked | 1 |
| 23281892 | 10.1021/jm301215e | HeLa | 1 |
| 23281892 | 10.1021/jm301215e | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine