Compound Detail
CHEMBL2407647
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COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL2407647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUCMAAXWLOSQPX-VAVYLYDRSA-N |
5
Targets
5
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.97
ALogP
6
HBA
1
HBD
94.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Estrogen receptor beta CHEMBL242 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 98.0 | nM | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 2.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 33.0 | nM | 7.48 | Antagonist activity at human mineralocorticoid receptor assessed as inhibition o... | 23777778 |
| Progesterone receptor | IC50 | = | 8100.0 | nM | 5.09 | Antagonist activity at progesterone receptor beta (unknown origin) by NH Pro ass... | 23777778 |
| Androgen receptor | IC50 | = | 12000.0 | nM | 4.92 | Antagonist activity at androgen receptor (unknown origin) by NH Pro assay | 23777778 |
| Estrogen receptor beta | IC50 | = | 15000.0 | nM | 4.82 | Antagonist activity at estrogen receptor beta (unknown origin) by NH Pro assay | 23777778 |
| Estrogen receptor | IC50 | = | 17000.0 | nM | 4.77 | Antagonist activity at estrogen receptor alpha (unknown origin) by NH Pro assay | 23777778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Rattus norvegicus | 7 |
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Progesterone receptor | 2 |
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Estrogen receptor beta | 2 |
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Estrogen receptor | 2 |
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Androgen receptor | 2 |
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Glucocorticoid receptor | 2 |
| 23777778 | 10.1016/j.bmcl.2013.05.077 | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine