Compound Detail
CHEMBL4105353
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Basic Information
| ChEMBL ID | CHEMBL4105353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXDMZOUNYQLVLK-AWEZNQCLSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
368.9
MW (Da)
3.75
ALogP
3
HBA
4
HBD
82.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of CHK1 (unknown origin) | 29301085 |
| Serine/threonine-protein kinase Chk1 | EC50 | = | 70.0 | nM | 7.16 | Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-in... | 29301085 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by pa... | 29301085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Serine/threonine-protein kinase Chk1 | 2 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | No relevant target | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine