Compound Detail
CHEMBL5093302
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Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OC3CCN(C4CC4)CC3)c12
Basic Information
| ChEMBL ID | CHEMBL5093302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJCUOPUYDCNYOE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
557.0
MW (Da)
4.93
ALogP
7
HBA
2
HBD
113.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 | 8.55 | 2.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
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 | = | 4.0 | nM | 8.4 | Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... | 34931844 |
| Unchecked | IC50 | = | 7.0 | nM | 8.15 | Effect on chondrocyte hypertrophic differentiation mouse ATDC-5 cells assessed a... | 34931844 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34931844 | 10.1021/acs.jmedchem.1c01601 | ADMET | 6 |
| 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 | 2 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Salmonella typhimurium | 2 |
Data from ChEMBL 36 via Core Engine