Compound Detail
CHEMBL3964502
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C[C@H](NC(=O)CO)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3964502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWWKKFOVJNHTTL-LMKMVOKYSA-N |
2
Targets
6
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.19
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.08
EC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.08 | 8.81 | 0.8 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.96 | 8.42 | 1.1 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4030.15 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 122.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 69.0 | % | Rattus norvegicus |
| Fu | 0.04 | - | Homo sapiens |
| Fu | 0.04 | - | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.84 | nM | 9.08 | Agonist activity at glucocorticoid receptor in human ChaGoK1 cells assessed as i... | 27810243 |
| NON-PROTEIN TARGET | IC50 | = | 1.1 | nM | 8.96 | Antiinflammatory activity in Wistar rat PBMC assessed as inhibition of LPS-induc... | 27810243 |
| Glucocorticoid receptor | IC50 | = | 2.9 | nM | 8.54 | Binding affinity to GR (unknown origin) by FP assay | 27810243 |
| NON-PROTEIN TARGET | IC50 | = | 3.15 | nM | 8.5 | Antiinflammatory activity in human primary PBMC assessed as inhibition of LPS-in... | 27810243 |
| NON-PROTEIN TARGET | IC50 | = | 16.0 | nM | 7.8 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 27810243 |
| NON-PROTEIN TARGET | EC50 | = | 18.0 | nM | 7.75 | Antiinflammatory activity in rat whole blood assessed as inhibition of LPS-induc... | 27810243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810243 | 10.1016/j.bmcl.2016.10.052 | ADMET | 10 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | NON-PROTEIN TARGET | 8 |
| 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 |
| 27810243 | 10.1016/j.bmcl.2016.10.052 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine