Compound Detail
CHEMBL4761987
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CCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(C(F)(F)F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4761987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSCPZDYDBPJXBM-ULZZTYQWSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
7.10
ALogP
7
HBA
1
HBD
82.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
EC50 1 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.89 | 7.455 | 13.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.32 | 5.32 | 4820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of IDO1 in recombinant IFN-gamma induced human HeLa cells incubated f... | 33738077 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 57.0 | nM | 7.24 | Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated f... | 33738077 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of IDO1 in IFN-gamma/LPS induced human whole blood assessed as trypto... | 33738077 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 4820.0 | nM | 5.32 | 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