Compound Detail
CHEMBL4549976
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Basic Information
| ChEMBL ID | CHEMBL4549976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUFNDICJWPLMFY-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
0.40
ALogP
9
HBA
5
HBD
184.8
PSA (Ų)
0.08
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.68 | 7.07 | 21.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14503.5 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3300.0 | nM | Mus musculus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 2.75 | hr | Mus musculus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 3.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-f... | 32071686 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Ros... | 32071686 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 320.0 | nM | 6.5 | Inhibition IDO1 in LPS/IFN-gamma stimulated human whole blood assessed as reduct... | 32071686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32071686 | 10.1021/acsmedchemlett.9b00572 | ADMET | 6 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | UDP-glucuronosyltransferase 1A9 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Tryptophan 2,3-dioxygenase | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 3A4 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 2D6 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 2C9 | 1 |
| 32071686 | 10.1021/acsmedchemlett.9b00572 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine