Compound Detail
CHEMBL4087106
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Basic Information
| ChEMBL ID | CHEMBL4087106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNQNEQQYAIPCAQ-MRVPVSSYSA-N |
1
Targets
3
Activities
1
Assay Types
8
PK Parameters
9
Publications
0
Known Names
Molecular Properties
214.2
MW (Da)
1.30
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.75 | 5.75 | 1800.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 10000.0 | mL.min-1.g-1 | Mus musculus |
| CL | 10000.0 | mL.min-1.g-1 | Homo sapiens |
| F | 65.0 | % | Mus musculus |
| F | 63.0 | % | Mus musculus |
| Fu | 0.55 | - | Mus musculus |
| Fu | 0.43 | - | Homo sapiens |
| T1/2 | 0.97 | 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 | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by ... | 29111717 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1800.0 | nM | 5.75 | Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... | - |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1800.0 | nM | 5.75 | Enzymatic Activity Assay: The compounds of the present invention inhibit the enz... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Mus musculus | 5 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | ADMET | 4 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Plasma | 2 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Cytochrome P450 3A4 | 1 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Cytochrome P450 2D6 | 1 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Cytochrome P450 2C19 | 1 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Cytochrome P450 2C9 | 1 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Cytochrome P450 1A2 | 1 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine