Compound Detail
CHEMBL3355029
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O=S(=O)(Nc1ccc(-c2nc(O[C@H]3CC[C@H](O)CC3)c3cn[nH]c3n2)cc1)c1cc(Cl)ccc1F
Basic Information
| ChEMBL ID | CHEMBL3355029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKBMUGXVSJZWGW-QAQDUYKDSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
518.0
MW (Da)
4.30
ALogP
7
HBA
3
HBD
130.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Sgk1 CHEMBL2343 | IC50 | 8.52 | 7.72 | 3.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.3 | 6.875 | 50.0 | 2 |
| Serine/threonine-protein kinase Sgk1 CHEMBL3988610 | IC50 | 6.6 | 6.6 | 253.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... | 34931844 |
| Unchecked | IC50 | = | 50.0 | nM | 7.3 | Effect on chondrocyte hypertrophic differentiation mouse ATDC-5 cells assessed a... | 34931844 |
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of recombinant SGK1 (unknown origin) expressed in U2OS cells by cellu... | 25589922 |
| Serine/threonine-protein kinase Sgk1 | IC50 | = | 253.0 | nM | 6.6 | Inhibition of mouse SGK1 in presence 500 uM presence of ATP | 34931844 |
| Unchecked | IC50 | = | 358.0 | nM | 6.45 | 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 | 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 | Femur | 3 |
| 25589922 | 10.1021/ml500480n | Serine/threonine-protein kinase Sgk1 | 2 |
| 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 |
| 34931844 | 10.1021/acs.jmedchem.1c01601 | Ribosomal protein S6 kinase alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine