Compound Detail
CHEMBL4743409
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C[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL4743409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLKLADCUHQUIFY-LGVFNWMJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
7.13
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
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 | 8.18 | 2.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 8.52 | 8.52 | 3.0 | 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... | 33603977 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of IDO1 in IFNgamma-stimulated mouse M109 cells preincubated for 2 hr... | 33603977 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for... | 33603977 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33603977 | 10.1021/acsmedchemlett.0c00668 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 33603977 | 10.1021/acsmedchemlett.0c00668 | ADMET | 2 |
| 33603977 | 10.1021/acsmedchemlett.0c00668 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine