Compound Detail
CHEMBL539650
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CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(-c3nccs3)cc2)c2ccc(OCc3ccccn3)cc12
Basic Information
| ChEMBL ID | CHEMBL539650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRQYMCJQVKMJAT-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
585.8
MW (Da)
8.33
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Arachidonate 5-lipoxygenase-activating protein CHEMBL4550 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Blood CHEMBL613416 | IC50 | 6.56 | 6.56 | 273.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9540.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.6 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7340.39 | nM | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| T1/2 | 6.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of calcium ionophore A-23187-stimulated LTB4 production in human leuk... | 19739647 |
| Cytochrome P450 3A4 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of CYP3A4 | 19739647 |
| Cytochrome P450 2D6 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of CYP2D6 | 19739647 |
| Arachidonate 5-lipoxygenase-activating protein | IC50 | = | 4.8 | nM | 8.32 | Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-y... | 19739647 |
| Cytochrome P450 2C9 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of CYP2C9 | 19739647 |
| Blood | IC50 | = | 273.0 | nM | 6.56 | Inhibition of calcium ionophore A-23187-stimulated LTB4 production in human whol... | 19739647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19739647 | 10.1021/jm900945d | Rattus norvegicus | 6 |
| 19739647 | 10.1021/jm900945d | Cytochrome P450 3A4 | 2 |
| 19739647 | 10.1021/jm900945d | Arachidonate 5-lipoxygenase-activating protein | 1 |
| 19739647 | 10.1021/jm900945d | Unchecked | 1 |
| 19739647 | 10.1021/jm900945d | Blood | 1 |
| 19739647 | 10.1021/jm900945d | Cytochrome P450 2D6 | 1 |
| 19739647 | 10.1021/jm900945d | Cytochrome P450 2C9 | 1 |
| 19739647 | 10.1021/jm900945d | Cytochrome P450 1A2 | 1 |
| 19739647 | 10.1021/jm900945d | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine