Compound Detail
CHEMBL4090501
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Basic Information
| ChEMBL ID | CHEMBL4090501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXKLDYKORJEOPR-QMMMGPOBSA-N |
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
232.2
MW (Da)
1.44
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.68 | 5.156 | 210.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.286 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 210.0 | nM | 6.68 | Assay for IDO1 Enzymatic Activity Determination: To measure enzymatic activity o... | - |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human IDO1 using L-tryptophan as substrate assessed as reduction i... | 37866714 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of IDO-1 in IFN-gamma-stimulated human HeLa cells assessed as decreas... | 29111717 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human recombinant IDO-1 using tryptophan as substrate after 22 min... | 29111717 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by ... | 29111717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Plasma | 5 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | Cynomolgus monkey | 1 |
| 29111717 | 10.1021/acs.jmedchem.7b00974 | No relevant target | 1 |
| 37866714 | 10.1016/j.bmcl.2023.129532 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine