Compound Detail
CHEMBL3977631
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C[C@H](NS(=O)(=O)C1CC1)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3977631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCRFFWBUPSXGV-QLXKLKPCSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
543.6
MW (Da)
4.16
ALogP
7
HBA
1
HBD
107.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.25 | 8.395 | 0.6 | 2 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.85 | 8.725 | 1.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 22832.88 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 0.62 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 109.0 | % | Rattus norvegicus |
| Fu | 0.016 | - | Homo sapiens |
| T1/2 | 82.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.56 | nM | 9.25 | Antiinflammatory activity in human primary PBMC assessed as inhibition of LPS-in... | 27810243 |
| Glucocorticoid receptor | IC50 | = | 1.4 | nM | 8.85 | Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... | 27810243 |
| Glucocorticoid receptor | IC50 | = | 2.5 | nM | 8.6 | Binding affinity to GR (unknown origin) by FP assay | 27810243 |
| NON-PROTEIN TARGET | IC50 | = | 29.0 | nM | 7.54 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 27810243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810243 | 10.1016/j.bmcl.2016.10.052 | ADMET | 8 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | NON-PROTEIN TARGET | 4 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Glucocorticoid receptor | 3 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Progesterone receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Androgen receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Mineralocorticoid receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Estrogen receptor | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Estrogen receptor beta | 1 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine