Compound Detail
CHEMBL3188333
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Basic Information
| ChEMBL ID | CHEMBL3188333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGNGWHSBYQYVRX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
149.2
MW (Da)
1.57
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.19
Ki 2 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 2A13 CHEMBL3542436 | Kd | 6.19 | 6.19 | 650.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | Kd | 6.17 | 6.17 | 680.0 | 1 |
| Cytochrome P450 2A6 CHEMBL5282 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| Cytochrome P450 2A13 CHEMBL3542436 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 2A13 | Kd | = | 650.0 | nM | 6.19 | Binding affinity to CYP2A13 (unknown origin) assessed as type 1 interaction as i... | 22696418 |
| Cytochrome P450 2A6 | Kd | = | 680.0 | nM | 6.17 | Binding affinity to CYP2A6 (unknown origin) assessed as type 1 interaction as in... | 22696418 |
| Cytochrome P450 2A6 | Ki | = | 3600.0 | nM | 5.44 | Mixed inhibition of CYP2A6 (unknown origin) | 22696418 |
| Cytochrome P450 2A13 | Ki | = | 17000.0 | nM | 4.77 | Mixed inhibition of CYP2A13 (unknown origin) | 22696418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22696418 | 10.1124/dmd.112.045161 | ADMET | 2 |
| 22696418 | 10.1124/dmd.112.045161 | Cytochrome P450 2A6 | 2 |
| 22696418 | 10.1124/dmd.112.045161 | Cytochrome P450 2A13 | 2 |
| 28197313 | 10.1021/acsmedchemlett.6b00417 | Myeloperoxidase | 1 |
| 31097402 | 10.1016/j.bmc.2019.05.001 | Sodium- and chloride-dependent GABA transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine