Compound Detail
CHEMBL4852537
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Basic Information
| ChEMBL ID | CHEMBL4852537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHOIXKNPWSHKQY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
429.9
MW (Da)
4.04
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.7 | 8.555 | 2.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1401.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 1.6 | 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 | = | 2.0 | nM | 8.7 | Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynuren... | 34391891 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.9 | nM | 8.41 | 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 | 3 |
| 34391891 | 10.1016/j.bmcl.2021.128314 | Indoleamine 2,3-dioxygenase 1 | 2 |
Data from ChEMBL 36 via Core Engine