Compound Detail
CHEMBL3775389
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CN(C)CC(=O)N1CCC2(CC1)C(=O)Nc1cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc12
Basic Information
| ChEMBL ID | CHEMBL3775389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYMHEMITBJZMDH-MFKUBSTISA-N |
4
Targets
5
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.68
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Ki 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.49 | 5.49 | 3259.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.32 | 5.32 | 4778.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.11 | 5.11 | 7754.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amin... | 26897089 |
| Mineralocorticoid receptor | Ki | = | 6.0 | nM | 8.22 | Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984... | 26897089 |
| Cytochrome P450 2C9 | IC50 | = | 3259.0 | nM | 5.49 | Inhibition of CYP2C9 (unknown origin) | 26897089 |
| Cytochrome P450 3A4 | IC50 | = | 4778.0 | nM | 5.32 | Inhibition of CYP3A4 (unknown origin) | 26897089 |
| Cytochrome P450 2D6 | IC50 | = | 7754.0 | nM | 5.11 | Inhibition of CYP2D6 (unknown origin) | 26897089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26897089 | 10.1016/j.bmc.2016.02.014 | Unchecked | 3 |
| 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 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Liver microsome | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Progesterone receptor | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Glucocorticoid receptor | 1 |
| 26897089 | 10.1016/j.bmc.2016.02.014 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine