Compound Detail
CHEMBL4849654
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CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2cccc3c2OC(F)(F)O3)CC1
Basic Information
| ChEMBL ID | CHEMBL4849654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEMAFFUMFVWWCA-ZRGWGRIASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
435.9
MW (Da)
6.14
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hr... | 34267885 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 196.0 | nM | 6.71 | 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 | 2 |
| 34267885 | 10.1021/acsmedchemlett.1c00236 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine