Compound Detail
CHEMBL3666805
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C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1)c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL3666805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPLFURZOENDKIP-BWGXUDETSA-N |
2
Targets
7
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
654.7
MW (Da)
3.99
ALogP
9
HBA
2
HBD
137.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.77 | 9.0667 | 0.2 | 6 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3404388.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 102.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4.9 | nM | Rattus norvegicus |
| F | 0.1 | % | Rattus norvegicus |
| MRT | 210.0 | hr | Rattus norvegicus |
| T1/2 | 0.3 | hr | Rattus norvegicus |
| T1/2 | 179.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.17 | nM | 9.77 | Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.34 | nM | 9.47 | Transrepression of glucocorticoid receptor in Wistar rat PBMC assessed as inhibi... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.54 | nM | 9.27 | Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition ... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 1.36 | nM | 8.87 | Radioligand Binding Assay: In the GR radioligand binding assay, test compounds w... | - |
| Glucocorticoid receptor | IC50 | = | 1.36 | nM | 8.87 | Radioligand Binding Assay: In the GR radioligand binding assay, test compounds w... | - |
| Glucocorticoid receptor | IC50 | = | 1.5 | nM | 8.82 | Displacement of fluormone labelled GS Red from human recombinant glucocorticoid ... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 1.6 | nM | 8.8 | Radioligand Binding Assay: In the GR radioligand binding assay, test compounds w... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Rattus norvegicus | 8 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Glucocorticoid receptor | 7 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Lung | 5 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | No relevant target | 4 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | ADMET | 2 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Mineralocorticoid receptor | 1 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Androgen receptor | 1 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Estrogen receptor | 1 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Estrogen receptor beta | 1 |
| 28937774 | 10.1021/acs.jmedchem.7b01215 | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine