Compound Detail
CHEMBL3666807
VELSECORAT 🧪 Phase II
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🧪 Phase II
C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL3666807 |
| Name | VELSECORAT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ZZWJKLGCDHYVMB-BWGXUDETSA-N |
2
Targets
6
Activities
1
Assay Types
7
PK Parameters
13
Publications
4
Known Names
2
Indications
1
Mechanisms
Molecular Properties
606.6
MW (Da)
4.60
ALogP
8
HBA
2
HBD
112.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Glucocorticoid receptor modulator | MODULATOR | Glucocorticoid receptor | ✓ | ✓ |
Indications
Asthma Pulmonary Disease, Chronic Obstructive
Activity Summary
IC50 6 meas. best 10.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 10.25 | 9.35 | 0.1 | 5 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 448906.2 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7.4 | nM | Rattus norvegicus |
| F | 0.1 | % | Rattus norvegicus |
| MRT | 23.0 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
| T1/2 | 17.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.056 | nM | 10.25 | Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.3 | nM | 9.52 | Transrepression of glucocorticoid receptor in Wistar rat PBMC assessed as inhibi... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.43 | nM | 9.37 | Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition ... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.9 | nM | 9.05 | Displacement of fluormone labelled GS Red from human recombinant glucocorticoid ... | 28937774 |
| Glucocorticoid receptor | IC50 | = | 0.913 | nM | 9.04 | Radioligand Binding Assay: In the GR radioligand binding assay, test compounds w... | - |
| Glucocorticoid receptor | IC50 | = | 0.913 | nM | 9.04 | 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 | 12 |
| 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 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 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 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300033 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine