Compound Detail
CHEMBL4855797
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4855797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFOQXJQFNLUAQC-XTIFALICSA-N |
1
Targets
7
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.0
MW (Da)
5.77
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.65
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 9.89 | 8.42 | 0.1 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 66.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4427.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4484.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.6 | hr | Rattus norvegicus |
| MRT | 1.1 | 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 | = | 0.13 | nM | 9.89 | Inhibition of IDO1 in human whole blood assessed as unbound concentration | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.0 | nM | 9.0 | 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 | = | 2.1 | nM | 8.68 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of IDO1 in human whole blood | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 312.0 | nM | 6.51 | Inhibition of IDO1 in human whole blood | 34391891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391891 | 10.1016/j.bmcl.2021.128314 | Indoleamine 2,3-dioxygenase 1 | 8 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | ADMET | 6 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | Tryptophan 2,3-dioxygenase | 4 |
Data from ChEMBL 36 via Core Engine