Compound Detail
CHEMBL5085169
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Cc1ccc(NC(=O)Nc2cc(/C(=N/O)Nc3ccc(F)c(Br)c3)ccc2N(CC(C)C)CC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL5085169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDURYBICOVLLRL-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.5
MW (Da)
7.91
ALogP
4
HBA
4
HBD
89.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.12 | 5.88 | 760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 760.0 | nM | 6.12 | Inhibition of IDO1 in human HeLa cells | 34560264 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of recombinant human IDO1 | 34560264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34560264 | 10.1016/j.bmcl.2021.128373 | Indoleamine 2,3-dioxygenase 1 | 2 |
Data from ChEMBL 36 via Core Engine