Compound Detail
CHEMBL4848366
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Basic Information
| ChEMBL ID | CHEMBL4848366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIBMUELSYKYESW-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names
Molecular Properties
405.9
MW (Da)
3.75
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 9.14 | 7.9614 | 0.7 | 7 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1613.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 727.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| MRT | 2.9 | hr | Rattus norvegicus |
| MRT | 8.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 0.73 | nM | 9.14 | 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 | = | 3.7 | nM | 8.43 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9.1 | nM | 8.04 | 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 HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of IDO1 in human whole blood | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 293.0 | nM | 6.53 | 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 |
Data from ChEMBL 36 via Core Engine