Compound Detail
CHEMBL4863767
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Basic Information
| ChEMBL ID | CHEMBL4863767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJWDSGNMJJFPDP-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
12
PK Parameters
3
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
5.83
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 10.0 | 8.64 | 0.1 | 6 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13321.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9879.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7183.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5951.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.9 | hr | Rattus norvegicus |
| MRT | 2.7 | hr | Rattus norvegicus |
| MRT | 2.9 | hr | Rattus norvegicus |
| MRT | 3.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of IDO1 in human whole blood assessed as unbound concentration | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 48.0 | nM | 7.32 | Inhibition of IDO1 in human whole blood | 34391891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391891 | 10.1016/j.bmcl.2021.128314 | ADMET | 12 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | Indoleamine 2,3-dioxygenase 1 | 6 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | Tryptophan 2,3-dioxygenase | 4 |
Data from ChEMBL 36 via Core Engine