Compound Detail
CHEMBL3775798
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O=c1[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@@H]1C[C@@H]2COCCN2C1
Basic Information
| ChEMBL ID | CHEMBL3775798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZHIJMGMBQCQDA-ISGJEAITSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.60
ALogP
5
HBA
1
HBD
59.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Ki 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.24 | 5.24 | 5810.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 9.0 | nM | 8.05 | Displacement of 3H-Cortisol from 6xHis-MBP-fused human MR LBD domain (732 to 984... | 26897089 |
| Mineralocorticoid receptor | Ki | = | 9.0 | nM | 8.05 | Displacement of [3H]-cortisol from MR overexpressed in human 293 cells measured ... | 28051871 |
| Mineralocorticoid receptor | IC50 | = | 23.0 | nM | 7.64 | Antagonist activity against 6xHis-MBP-fused human MR LBD domain (732 to 984 amin... | 26897089 |
| Cytochrome P450 2C9 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2C9 (unknown origin) | 26897089 |
| Cytochrome P450 3A4 | IC50 | = | 5810.0 | nM | 5.24 | Inhibition of CYP3A4 (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 |
| 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 |
| 28051871 | 10.1021/acs.jmedchem.6b01065 | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine