Compound Detail
CHEMBL3775370
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Basic Information
| ChEMBL ID | CHEMBL3775370 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKJYVCPUKCJUBJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
426.4
MW (Da)
3.58
ALogP
5
HBA
1
HBD
84.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.25
Ki 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.89 | 6.89 | 129.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.81 | 5.81 | 1562.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.17 | 5.17 | 6697.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.67 | 4.67 | 21305.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 56.0 | nM | 7.25 | Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amin... | 26897089 |
| Mineralocorticoid receptor | Ki | = | 129.0 | nM | 6.89 | Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984... | 26897089 |
| Cytochrome P450 2C9 | IC50 | = | 1562.0 | nM | 5.81 | Inhibition of CYP2C9 (unknown origin) | 26897089 |
| Cytochrome P450 3A4 | IC50 | = | 6697.0 | nM | 5.17 | Inhibition of CYP3A4 (unknown origin) | 26897089 |
| Cytochrome P450 2D6 | IC50 | = | 21305.0 | nM | 4.67 | Inhibition of CYP2D6 (unknown origin) | 26897089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897089 | 10.1016/j.bmc.2016.02.014 | Mineralocorticoid receptor | 3 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Cytochrome P450 2C9 | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Cytochrome P450 3A4 | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Cytochrome P450 2D6 | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | 5-hydroxytryptamine receptor 2B | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Histamine H1 receptor | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine