Compound Detail
CHEMBL137913
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Basic Information
| ChEMBL ID | CHEMBL137913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJWJZTDHDARRCW-LFYBBSHMSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
267.3
MW (Da)
3.35
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.32
EC50 1 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta Lactamase CHEMBL1293246 | IC50 | 5.32 | 5.32 | 4770.0 | 1 |
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | EC50 | 5.27 | 5.27 | 5340.0 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.13 | 5.13 | 7471.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.75 | 4.725 | 17700.0 | 2 |
| Leishmania donovani CHEMBL367 | IC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta Lactamase | IC50 | = | 4770.0 | nM | 5.32 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... | - |
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | EC50 | = | 5340.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ago... | - |
| Toll-like receptor 9 | IC50 | = | 7471.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| Plasmodium falciparum | IC50 | = | 17700.0 | nM | 4.75 | Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 | 11728189 |
| Plasmodium falciparum | IC50 | = | 20000.0 | nM | 4.7 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by ... | 17112640 |
| Leishmania donovani | IC50 | = | 79000.0 | nM | 4.1 | Tested in vitro for anti-leishmanial activity against Leishmania donovani | 9822551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11728189 | 10.1021/jm0101747 | Mus musculus | 2 |
| 9822551 | 10.1021/jm980410m | Leishmania donovani | 1 |
| 9822551 | 10.1021/jm980410m | ADMET | 1 |
| 11728189 | 10.1021/jm0101747 | Plasmodium falciparum | 1 |
| 11728189 | 10.1021/jm0101747 | Unchecked | 1 |
| 17112640 | 10.1016/j.ejmech.2006.09.019 | Plasmodium falciparum | 1 |
| - | 10.1007/s00044-009-9202-z | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine