Compound Detail
CHEMBL3234858
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COc1cc(OC)cc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)c1
Basic Information
| ChEMBL ID | CHEMBL3234858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIVDHOVSADNOOW-KWMCUTETSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
4.93
ALogP
8
HBA
0
HBD
104.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| Vd | 1.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 39.0 | nM | 7.41 | Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter... | 24630411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Rattus norvegicus | 5 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Liver microsome | 2 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Unchecked | 2 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Mineralocorticoid receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Androgen receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Estrogen receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Glucocorticoid receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Progesterone receptor | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Cytochrome P450 3A4 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Cytochrome P450 2D6 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Cytochrome P450 2C9 | 1 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine