Compound Detail
CHEMBL5402124
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COc1cc(-c2cnc3cc(N4CCN(C(C)=O)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
Basic Information
| ChEMBL ID | CHEMBL5402124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHMKAHZOTDZUIN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
3.17
ALogP
7
HBA
1
HBD
88.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase SIK3 CHEMBL6149 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Serine/threonine-protein kinase SIK2 CHEMBL5699 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Serine/threonine-protein kinase SIK1 CHEMBL6082 | IC50 | 7.35 | 7.35 | 44.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase SIK3 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of full length SIK3 (unknown origin) using AMARA peptide as substrate... | 38552030 |
| Serine/threonine-protein kinase SIK2 | IC50 | = | 5.9 | nM | 8.23 | Inhibition of full length human SIK2 using AMARA peptide as substrate incubated ... | 38552030 |
| Serine/threonine-protein kinase SIK1 | IC50 | = | 44.9 | nM | 7.35 | Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) exp... | 38552030 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38552030 | 10.1021/acs.jmedchem.3c02246 | Cytochrome P450 | 2 |
| 38552030 | 10.1021/acs.jmedchem.3c02246 | Serine/threonine-protein kinase SIK1 | 1 |
| 38552030 | 10.1021/acs.jmedchem.3c02246 | Serine/threonine-protein kinase SIK2 | 1 |
| 38552030 | 10.1021/acs.jmedchem.3c02246 | Serine/threonine-protein kinase SIK3 | 1 |
Data from ChEMBL 36 via Core Engine