Compound Detail
CHEMBL4644751
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Basic Information
| ChEMBL ID | CHEMBL4644751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXQPETGZKGQABI-BQXHSLBWSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
4.03
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.72 | 8.08 | 1.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 195.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 121.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 37.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 22.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 83.0 | % | Rattus norvegicus |
| F | 79.0 | % | Canis lupus familiaris |
| T1/2 | 11.0 | hr | Rattus norvegicus |
| T1/2 | 36.0 | 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 | = | 1.9 | nM | 8.72 | Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan a... | 32832022 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try... | 32832022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32832022 | 10.1021/acsmedchemlett.0c00195 | ADMET | 12 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Tryptophan 2,3-dioxygenase | 1 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | ATP-dependent translocase ABCB1 | 1 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Cytochrome P450 | 1 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine