Compound Detail
CHEMBL4849825
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Basic Information
| ChEMBL ID | CHEMBL4849825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYNKSAGQZSPYPJ-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
391.9
MW (Da)
3.36
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.96 | 7.11 | 11.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2394.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 664.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.5 | hr | Rattus norvegicus |
| MRT | 2.8 | 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 | = | 11.0 | nM | 7.96 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 184.0 | nM | 6.74 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1149.0 | nM | 5.94 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391891 | 10.1016/j.bmcl.2021.128314 | ADMET | 6 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | Indoleamine 2,3-dioxygenase 1 | 4 |
Data from ChEMBL 36 via Core Engine