Compound Detail
CHEMBL4868112
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CCC(NC(=O)c1ccc(Cl)cc1)[C@@H]1[C@@H]2C[C@H](Oc3ccnc4cc(F)ccc34)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4868112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYIUAQGKTYXNMD-NQFLRFLZSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.9
MW (Da)
5.64
ALogP
3
HBA
1
HBD
51.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Cytochrome P450 3A4 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine