Compound Detail
CHEMBL2070137
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Basic Information
| ChEMBL ID | CHEMBL2070137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCTMDJGIDNKBDF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
4.69
ALogP
3
HBA
1
HBD
62.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 5 CHEMBL3802 | IC50 | 9.34 | 9.34 | 0.5 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.45 | mL.min-1.g-1 | Homo sapiens |
| CL | 24.55 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 5 | IC50 | = | 0.46 | nM | 9.34 | Displacement of [125I]PYY from mouse NPY Y5 receptor | 22853998 |
| Cytochrome P450 1A2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP1A2 | 22853998 |
| Cytochrome P450 3A4 | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of CYP3A4 | 22853998 |
| Cytochrome P450 2C9 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of CYP2C9 | 22853998 |
| Cytochrome P450 2C19 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP2C19 | 22853998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 22853998 | 10.1016/j.bmcl.2012.07.020 | Liver microsomes | 2 |
| 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