Compound Detail
CHEMBL457610
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Basic Information
| ChEMBL ID | CHEMBL457610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYCYXXICQDEFAY-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
176.2
MW (Da)
2.37
ALogP
2
HBA
2
HBD
28.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.11
Ki 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.11 | 5.11 | 7700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 4800.0 | nM | 5.32 | Inhibition of human recombinant indoleamine 2,3-dioxygenase by Eadie-Hofstee plo... | 18665584 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of L-try... | 18665584 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of IDO1 (unknown origin) | 26207924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18665584 | 10.1021/jm800512z | Indoleamine 2,3-dioxygenase 1 | 2 |
| 26207924 | 10.1021/acs.jmedchem.5b00461 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine