Compound Detail
CHEMBL4853448
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Basic Information
| ChEMBL ID | CHEMBL4853448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKZCUFMTCZNCJI-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.9
MW (Da)
3.76
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.54 | 7.454 | 2.9 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2381.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 2.9 | 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 | = | 2.9 | nM | 8.54 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of IDO1 in human whole blood | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 302.0 | nM | 6.52 | 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 | Indoleamine 2,3-dioxygenase 1 | 6 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine