Compound Detail
CHEMBL2409178
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Basic Information
| ChEMBL ID | CHEMBL2409178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZECIXPXSTBBHEA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
3.32
ALogP
7
HBA
3
HBD
107.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.0 | mL.min-1.g-1 | Rattus norvegicus |
| Fu | 0.13 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.0 | nM | 8.7 | Inhibition of casein kinase-2 in human HCT116 cells assessed as inhibition of AK... | 24900749 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16000.0 | nM | 4.8 | Binding affinity to human ERG expressed in CHO cells by IonWorks assay | 24900749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900749 | 10.1021/ml400197u | No relevant target | 2 |
| 24900749 | 10.1021/ml400197u | HCT-116 | 1 |
| 24900749 | 10.1021/ml400197u | Unchecked | 1 |
| 24900749 | 10.1021/ml400197u | Casein kinase II subunit alpha | 1 |
| 24900749 | 10.1021/ml400197u | Mus musculus | 1 |
| 24900749 | 10.1021/ml400197u | Liver microsomes | 1 |
| 24900749 | 10.1021/ml400197u | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24900749 | 10.1021/ml400197u | Plasma | 1 |
Data from ChEMBL 36 via Core Engine