Compound Detail
CHEMBL4858599
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Basic Information
| ChEMBL ID | CHEMBL4858599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPYHWCJQELDJKC-UHFFFAOYSA-N |
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.75
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 9.07 | 7.89 | 0.9 | 6 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 0.86 | nM | 9.07 | Inhibition of IDO1 in human whole blood assessed as unbound concentration | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of IDO1 in human whole blood | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 107.0 | nM | 6.97 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 115.0 | nM | 6.94 | 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 | 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