Compound Detail
CHEMBL5415835
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COc1cc(-c2cnc(Nc3cc(CN4CCOCC4=O)ccn3)s2)cc2c1C(=O)N(CC(F)(F)F)CC2
Basic Information
| ChEMBL ID | CHEMBL5415835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBLISIIXOMPZFZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
3.88
ALogP
8
HBA
1
HBD
96.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase SIK2 CHEMBL5699 | IC50 | 8.19 | 8.19 | 6.4 | 1 |
| Serine/threonine-protein kinase SIK3 CHEMBL6149 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Serine/threonine-protein kinase SIK1 CHEMBL6082 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase SIK2 | IC50 | = | 6.4 | nM | 8.19 | Inhibition of SIK2 (unknown origin) using AMARA as substrate buffer incubated fo... | 37467565 |
| Serine/threonine-protein kinase SIK3 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of SIK3 (unknown origin) using AMARA as substrate buffer incubated fo... | 37467565 |
| Serine/threonine-protein kinase SIK1 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of SIK1 (unknown origin) using AMARA as substrate buffer incubated fo... | 37467565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37467565 | 10.1016/j.bmc.2023.117414 | Serine/threonine-protein kinase SIK2 | 1 |
| 37467565 | 10.1016/j.bmc.2023.117414 | Serine/threonine-protein kinase SIK1 | 1 |
| 37467565 | 10.1016/j.bmc.2023.117414 | Serine/threonine-protein kinase SIK3 | 1 |
Data from ChEMBL 36 via Core Engine