Compound Detail
CHEMBL2070138
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Basic Information
| ChEMBL ID | CHEMBL2070138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQSONULFAWDAJO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
3.41
ALogP
3
HBA
1
HBD
62.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Neuropeptide Y receptor type 5 CHEMBL3802 | IC50 | 5.33 | 5.33 | 4657.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of CYP1A2 | 22853998 |
| Neuropeptide Y receptor type 5 | IC50 | = | 4657.0 | nM | 5.33 | Displacement of [125I]PYY from mouse NPY Y5 receptor | 22853998 |
| Cytochrome P450 2C9 | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of CYP2C9 | 22853998 |
| Cytochrome P450 2C19 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP2C19 | 22853998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22853998 | 10.1016/j.bmcl.2012.07.020 | No relevant target | 1 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Cytochrome P450 3A4 | 1 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Cytochrome P450 2D6 | 1 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Cytochrome P450 2C9 | 1 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Cytochrome P450 2C19 | 1 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Cytochrome P450 1A2 | 1 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Neuropeptide Y receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine