Compound Detail
CHEMBL3822577
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Basic Information
| ChEMBL ID | CHEMBL3822577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTDKYMMOSDHZSR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
4.18
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1100.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 962.44 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 10.0 | nM | 8.0 | Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) exp... | 27109867 |
| Unchecked | IC50 | = | 25.0 | nM | 7.6 | Inhibition of NOD2/TLR2 in human PBMC assessed as reduction in MDP/Pam2CSK4-indu... | 31265286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31265286 | 10.1021/acs.jmedchem.9b00575 | Unchecked | 9 |
| 27109867 | 10.1021/acs.jmedchem.6b00211 | Rattus norvegicus | 2 |
| 27109867 | 10.1021/acs.jmedchem.6b00211 | Receptor-interacting serine/threonine-protein kinase 2 | 1 |
| 27109867 | 10.1021/acs.jmedchem.6b00211 | Mitogen-activated protein kinase 14 | 1 |
| 27109867 | 10.1021/acs.jmedchem.6b00211 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine