Compound Detail
CHEMBL5189195
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C[C@@H](C(=O)Nc1ccc(OC2CCN(C(=O)CCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC2)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5189195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYZSGBRIBHIEJU-XJCJAJRASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
905.0
MW (Da)
6.57
ALogP
11
HBA
2
HBD
176.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Kd | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | Kd | = | 1100.0 | nM | 5.96 | Binding affinity to IDO1 (unknown origin) assessed as dissociation constant by b... | 36410047 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Protein cereblon/Indoleamine 2,3-dioxygenase 1 | 7 |
| 36410047 | 10.1021/acs.jmedchem.2c00771 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine