Compound Detail
CHEMBL1597646
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Basic Information
| ChEMBL ID | CHEMBL1597646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMAJUXRVBPSIHG-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
274.4
MW (Da)
3.43
ALogP
3
HBA
3
HBD
53.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.95
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1130.0 | nM | 5.95 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of recombinant human IDO1 expressed in bacterial expression system us... | 28011425 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28011425 | 10.1016/j.ejmech.2016.12.029 | Indoleamine 2,3-dioxygenase 1 | 4 |
| 28739043 | 10.1016/j.bmcl.2017.07.035 | Myocilin | 2 |
| 28011425 | 10.1016/j.ejmech.2016.12.029 | Unchecked | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine