Compound Detail
CHEMBL3315070
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CC(C)Oc1ccc(-c2ccc3c(n2)Oc2c(F)cccc2[C@@H]3C(C)(C)C(=O)NC(N)=O)cn1
Basic Information
| ChEMBL ID | CHEMBL3315070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQFHTXSVKRXPKT-FQEVSTJZSA-N |
2
Targets
6
Activities
2
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.53
ALogP
6
HBA
2
HBD
116.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.42
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.42 | 7.5675 | 3.8 | 4 |
| Progesterone receptor CHEMBL208 | Ki | 6.5 | 6.5 | 312.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 25.7 | % | Rattus norvegicus |
| F | 82.0 | % | Canis lupus familiaris |
| T1/2 | 3.183 | hr | Homo sapiens |
| T1/2 | 0.2333 | hr | Rattus norvegicus |
| T1/2 | 1.633 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.7 | nM | 9.15 | Binding affinity to glucocorticoid receptor (unknown origin) by fluorescence pol... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 3.8 | nM | 8.42 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as E-se... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 6.7 | nM | 8.17 | Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 59.2 | nM | 7.23 | Agonist activity at glucocorticoid receptor in human HeLa cells assessed as NP-1... | 24980053 |
| Progesterone receptor | Ki | = | 312.5 | nM | 6.5 | Binding affinity to progesterone receptor (unknown origin) by fluorescence polar... | 24980053 |
| Glucocorticoid receptor | EC50 | = | 355.0 | nM | 6.45 | Agonist activity at glucocorticoid receptor in human whole blood assessed as inh... | 24980053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Glucocorticoid receptor | 9 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Liver microsome | 5 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Rattus norvegicus | 3 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Unchecked | 2 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Canis familiaris | 2 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Progesterone receptor | 1 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Serum | 1 |
| 24980053 | 10.1016/j.bmcl.2014.06.010 | Liver | 1 |
Data from ChEMBL 36 via Core Engine