Compound Detail
CHEMBL4848055
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CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc(C4CC4)n3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4848055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRARFWASJVNQSB-ASQHQMJYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.9
MW (Da)
4.21
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | 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 | = | 69.0 | nM | 7.16 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Cytochrome P450 2D6 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incu... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of IDO1 in IFNgamma-stimulated mouse Panc02 cells incubated for 48 hr... | 34292726 |
| Cytochrome P450 3A4 | IC50 | = | 31000.0 | nM | 4.51 | 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 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 3A4 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Unchecked | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine