Compound Detail
CHEMBL3093463
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Basic Information
| ChEMBL ID | CHEMBL3093463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLTYQAJNDLZNSD-AWEZNQCLSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
4.16
ALogP
5
HBA
2
HBD
100.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.0 | 8.575 | 1.0 | 2 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 1.0 | nM | 9.0 | Displacement of TAMRA-labeled dexamethasone from glucocorticoid receptor (unknow... | 24215891 |
| Glucocorticoid receptor | IC50 | = | 7.0 | nM | 8.15 | Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-... | 24215891 |
| Mineralocorticoid receptor | IC50 | = | 330.0 | nM | 6.48 | Binding affinity to mineralocorticoid receptor (unknown origin) by fluorescence ... | 24215891 |
| Progesterone receptor | IC50 | = | 1500.0 | nM | 5.82 | Displacement of TAMRA-labeled mifepristone from progesterone receptor (unknown o... | 24215891 |
| Cytochrome P450 3A4 | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethylcoumari... | 24215891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Glucocorticoid receptor | 3 |
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Unchecked | 2 |
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Mus musculus | 2 |
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Cytochrome P450 3A4 | 1 |
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Progesterone receptor | 1 |
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Mineralocorticoid receptor | 1 |
| 24215891 | 10.1016/j.bmcl.2013.10.052 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine