Compound Detail
CHEMBL4173493
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Basic Information
| ChEMBL ID | CHEMBL4173493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DCAJEEHUEYUYHB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
438.9
MW (Da)
3.23
ALogP
8
HBA
1
HBD
108.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL4296021 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL3822350 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 45.0 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed... | 29057049 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of RIPK2 in C57BL/6 mouse BMDM assessed as reduction in MDP/LPS-stimu... | 29057049 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated T... | 29057049 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29057049 | 10.1021/acsmedchemlett.7b00258 | Receptor-interacting serine/threonine-protein kinase 2 | 4 |
| 29057049 | 10.1021/acsmedchemlett.7b00258 | ADMET | 3 |
| 29057049 | 10.1021/acsmedchemlett.7b00258 | Ribosomal protein S6 kinase | 3 |
| 29057049 | 10.1021/acsmedchemlett.7b00258 | Mitogen-activated protein kinase; ERK1/ERK2 | 2 |
| 29057049 | 10.1021/acsmedchemlett.7b00258 | MAP kinase p38 | 2 |
| 29057049 | 10.1021/acsmedchemlett.7b00258 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine