Compound Detail
CHEMBL5094921
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Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C(C)C)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL5094921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLPOJBXKCGXWFV-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
559.1
MW (Da)
5.17
ALogP
7
HBA
2
HBD
113.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Sgk1 CHEMBL2343 | IC50 | 8.7 | 8.57 | 2.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 6.905 | 70.0 | 2 |
| Serine/threonine-protein kinase Sgk1 CHEMBL3988610 | IC50 | 6.77 | 6.77 | 171.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 60100.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16900.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3200.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 22800.0 | ng.hr.mL-1 | Mus musculus |
| CL | 16.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7512.48 | nM | Rattus norvegicus |
| Cmax | 1.2 | ug/g | Rattus norvegicus |
| Cmax | 3935.11 | nM | Mus musculus |
| F | 72.0 | % | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
| T1/2 | 4.8 | hr | Mus musculus |
| Tmax | 8.0 | hr | Rattus norvegicus |
| Tmax | 8.0 | hr | Rattus norvegicus |
| Tmax | 3.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... | 34931844 |
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... | 34931844 |
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 3.2 | nM | 8.49 | Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid... | - |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Effect on chondrocyte hypertrophic differentiation mouse ATDC-5 cells assessed a... | 34931844 |
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 171.0 | nM | 6.77 | Inhibition of mouse SGK1 in presence 500 uM presence of ATP | 34931844 |
| Unchecked | IC50 | = | 224.0 | nM | 6.65 | Inhibition of rat SGK1 in presence 500 uM presence of ATP | 34931844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34931844 | 10.1021/acs.jmedchem.1c01601 | ADMET | 24 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | No relevant target | 4 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Cytochrome P450 3A4 | 3 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Serine/threonine-protein kinase Sgk1 | 3 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Unchecked | 3 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Salmonella typhimurium | 2 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Ribosomal protein S6 kinase alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine