Compound Detail
CHEMBL5267954
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Basic Information
| ChEMBL ID | CHEMBL5267954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGOLQKDWHOHSFK-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
4.11
ALogP
8
HBA
1
HBD
94.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.23
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| THP-1 CHEMBL614245 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | Kd | 8.23 | 8.23 | 5.9 | 1 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | Kd | 7.37 | 7.37 | 43.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.19 | mL.min-1.kg-1 | Homo sapiens |
| CL | 17.53 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 87.01 | mL.min-1.kg-1 | Mus musculus |
| CL | 133.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 53.33 | mL.min-1.kg-1 | Macaca mulatta |
| T1/2 | 3.151 | hr | Homo sapiens |
| T1/2 | 2.362 | hr | Rattus norvegicus |
| T1/2 | 1.045 | hr | Mus musculus |
| T1/2 | 0.432 | hr | Canis lupus familiaris |
| T1/2 | 0.6335 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| THP-1 | IC50 | = | 1.99 | nM | 8.7 | Antiinflammatory activity in MDP-stimulated IL-8 production in human THP-1 cells... | 36058467 |
| Receptor-interacting serine/threonine-protein kinase 2 | Kd | = | 5.9 | nM | 8.23 | Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by ... | 36058467 |
| Receptor-interacting serine/threonine-protein kinase 3 | Kd | = | 43.0 | nM | 7.37 | Binding affinity to RIPK3 (unknown origin) assessed as dissociation constant by ... | 36058467 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36058467 | 10.1016/j.bmcl.2022.128968 | ADMET | 10 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Receptor-interacting serine/threonine-protein kinase 2 | 2 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Cytochrome P450 3A4 | 2 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Cytochrome P450 1A2 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Cytochrome P450 2C9 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Cytochrome P450 2C19 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Cytochrome P450 2D6 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Mus musculus | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | THP-1 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Receptor-interacting serine/threonine-protein kinase 1 | 1 |
| 36058467 | 10.1016/j.bmcl.2022.128968 | Receptor-interacting serine/threonine-protein kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine