Compound Detail
CHEMBL4285462
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Basic Information
| ChEMBL ID | CHEMBL4285462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYSCYSCNHFTWFQ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
358.5
MW (Da)
3.89
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | IC50 | 8.2 | 7.6 | 6.3 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.81 | 4.81 | 15500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3800.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2761.74 | nM | Rattus norvegicus |
| F | 82.0 | % | Rattus norvegicus |
| Fu | 0.112 | - | Rattus norvegicus |
| T1/2 | 4.2 | hr | 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 | = | 6.3 | nM | 8.2 | Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in ba... | 30344914 |
| Receptor-interacting serine/threonine-protein kinase 2 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated... | 30344914 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15500.0 | nM | 4.81 | Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay | 30344914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30344914 | 10.1021/acsmedchemlett.8b00344 | Rattus norvegicus | 6 |
| 30344914 | 10.1021/acsmedchemlett.8b00344 | Receptor-interacting serine/threonine-protein kinase 2 | 2 |
| 30344914 | 10.1021/acsmedchemlett.8b00344 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30344914 | 10.1021/acsmedchemlett.8b00344 | Unchecked | 1 |
| 30344914 | 10.1021/acsmedchemlett.8b00344 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine