Compound Detail
CHEMBL4777480
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Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4777480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZYCPKLOYXSKAB-FGZHOGPDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
5.95
ALogP
3
HBA
3
HBD
81.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of IDO1 in human HeLa cells preincubated for 1 hr followed by IFN-gam... | 33215494 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of IDO1 in human HeLa cells | 34560264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33215494 | 10.1021/acs.jmedchem.0c00925 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 34560264 | 10.1016/j.bmcl.2021.128373 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine