Compound Detail
CHEMBL4171264
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COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3CC[C@H](OC)CC3)c(=O)n2C)cn1
Basic Information
| ChEMBL ID | CHEMBL4171264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WASVGWVGIQEMHX-IYARVYRRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.37
ALogP
7
HBA
0
HBD
71.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 240.0 | nM | 6.62 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of human ERG by electrophysiology assay | 29683659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Hepatocyte | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | No relevant target | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | ADMET | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine/threonine-protein kinase ATR | 1 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine-protein kinase ATM | 1 |
Data from ChEMBL 36 via Core Engine