Compound Detail
CHEMBL4851220
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COC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc(OC)c2C(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4851220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWNPXNAHHXBEHF-ZRGWGRIASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
452.9
MW (Da)
5.40
ALogP
4
HBA
1
HBD
60.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.7 | 8.545 | 2.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hr... | 34267885 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for... | 34267885 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hr... | 34267885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34267885 | 10.1021/acsmedchemlett.1c00236 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | ADMET | 3 |
Data from ChEMBL 36 via Core Engine