Compound Detail
CHEMBL3962413
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@@H]1C[C@](O)(C(F)(F)F)[C@@H](Nc2cccc3[nH]c(=O)ccc23)c2cc(F)c(F)c(O)c21
Basic Information
| ChEMBL ID | CHEMBL3962413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZPLUSXTJULLCS-SYQZRHMFSA-N |
1
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
4.86
ALogP
4
HBA
4
HBD
85.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.94 | 8.108 | 1.1 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 1.15 | nM | 8.94 | Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... | 27810243 |
| Glucocorticoid receptor | IC50 | = | 6.31 | nM | 8.2 | Transrepression activity at glucocorticoid receptor in human THP1 cells assessed... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 6.31 | nM | 8.2 | Transrepression activity at glucocorticoid receptorin human HeLa cells assessed ... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 10.0 | nM | 8.0 | Transactivation activity at glucocorticoid receptor in human HeLa cells assessed... | 28043796 |
| Glucocorticoid receptor | IC50 | = | 63.1 | nM | 7.2 | Binding affinity to recombinant human glucocorticoid receptor expressed in bacul... | 28043796 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Glucocorticoid receptor | 7 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Glucocorticoid receptor | 2 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | ADMET | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Androgen receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Mineralocorticoid receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Progesterone receptor | 1 |
| 28043796 | 10.1016/j.bmcl.2016.12.047 | Liver | 1 |
Data from ChEMBL 36 via Core Engine