Compound Detail
CHEMBL4062551
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Basic Information
| ChEMBL ID | CHEMBL4062551 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMUIAEACQNXGQG-PXLXIMEGSA-N |
1
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
4.23
ALogP
7
HBA
1
HBD
72.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.01
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.28 | 5.28 | 5255.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | EC50 | 5.01 | 5.01 | 9703.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1783 | hr | Mus musculus |
| T1/2 | 0.5233 | hr | Rattus norvegicus |
| T1/2 | 1.563 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 5255.0 | nM | 5.28 | Inhibition of recombinant human His-tagged IDO1 expressed in Escherichia coli BL... | 28526475 |
| Indoleamine 2,3-dioxygenase 1 | EC50 | = | 9703.0 | nM | 5.01 | Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan a... | 28526475 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28526475 | 10.1016/j.bmc.2017.05.017 | Liver | 9 |
| 28526475 | 10.1016/j.bmc.2017.05.017 | ADMET | 5 |
| 28526475 | 10.1016/j.bmc.2017.05.017 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 28526475 | 10.1016/j.bmc.2017.05.017 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine