Compound Detail
CHEMBL1875561
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Basic Information
| ChEMBL ID | CHEMBL1875561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBIVGEJXWFOZBG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
1.69
ALogP
7
HBA
0
HBD
79.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.29
IC50 2 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | EC50 | 5.29 | 5.29 | 5140.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.62 | 4.62 | 23770.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 4.47 | 4.47 | 33720.0 | 1 |
| Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622 | EC50 | 4.02 | 4.02 | 95431.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | EC50 | = | 5140.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ago... | - |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 23770.0 | nM | 4.62 | Inhibition of recombinant human IDO1 expressed in Escherichia coli EC538 assesse... | 33901770 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 33720.0 | nM | 4.47 | Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) as... | 33901770 |
| Mitochondrial peptide methionine sulfoxide reductase | EC50 | = | 95431.0 | nM | 4.02 | PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28011425 | 10.1016/j.ejmech.2016.12.029 | Indoleamine 2,3-dioxygenase 1 | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| 33901770 | 10.1016/j.bmc.2021.116160 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 33901770 | 10.1016/j.bmc.2021.116160 | Tryptophan 2,3-dioxygenase | 1 |
| 33901770 | 10.1016/j.bmc.2021.116160 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine