Compound Detail
CHEMBL3666813
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C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)NCc3cccnc3)c2)c1)c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL3666813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNNXPJZAYDDMCY-BGOLNKOXSA-N |
3
Targets
7
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
5.40
ALogP
8
HBA
2
HBD
116.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 10.43 | 9.488 | 0.0 | 5 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.08 | 5.08 | 8280.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16318.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 68.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 21.0 | nM | Rattus norvegicus |
| F | 0.16 | % | Rattus norvegicus |
| MRT | 2.6 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.037 | nM | 10.43 | Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.17 | nM | 9.77 | Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition ... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.29 | nM | 9.54 | Transrepression of glucocorticoid receptor in Wistar rat PBMC assessed as inhibi... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.767 | nM | 9.12 | Radioligand Binding Assay: In the GR radioligand binding assay, test compounds w... | - |
| Glucocorticoid receptor | IC50 | = | 0.767 | nM | 9.12 | Radioligand Binding Assay: In the GR radioligand binding assay, test compounds w... | - |
| Glucocorticoid receptor | IC50 | = | 1.0 | nM | 9.0 | Displacement of fluormone labelled GS Red from human recombinant glucocorticoid ... | 28937774 |
| Progesterone receptor | IC50 | = | 8280.0 | nM | 5.08 | Displacement of fluormone labelled PL Red from human recombinant progesterone re... | 28937774 |
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