Compound Detail
CHEMBL4746203
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CCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3c(F)cc(F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4746203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYVWUMCZRNBTEH-LDSCYUJKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
6.74
ALogP
6
HBA
1
HBD
73.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
EC50 1 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.52 | 8.185 | 3.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated f... | 33738077 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as trypto... | 33738077 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated f... | 33738077 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 550.0 | nM | 6.26 | Transactivation of PXR (unknown origin) assessed as CYP450 induction | 33738077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738077 | 10.1021/acsmedchemlett.1c00014 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 33738077 | 10.1021/acsmedchemlett.1c00014 | ADMET | 3 |
| 33738077 | 10.1021/acsmedchemlett.1c00014 | Nuclear receptor subfamily 1 group I member 2 | 2 |
Data from ChEMBL 36 via Core Engine