Compound Detail
CHEMBL5185309
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COc1ccc(-c2cn([C@H]3CC[C@@H](NS(=O)(=O)C(F)(F)F)CC3)c3ncnc(N)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL5185309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOIBREKTSIJEFY-OKILXGFUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
3.61
ALogP
7
HBA
2
HBD
112.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 7.68 | 7.68 | 21.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 21.1 | nM | 7.68 | Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by... | 35709396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35709396 | 10.1021/acs.jmedchem.2c00604 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
| 35709396 | 10.1021/acs.jmedchem.2c00604 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 35709396 | 10.1021/acs.jmedchem.2c00604 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 35709396 | 10.1021/acs.jmedchem.2c00604 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine