Compound Detail
CHEMBL4161022
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CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NC(=O)CCCN(C)C)nc5)cc4c32)C1
Basic Information
| ChEMBL ID | CHEMBL4161022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYMFQMUBKZKGGQ-HDICACEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
3.72
ALogP
8
HBA
1
HBD
94.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 8.2 | nM | 8.09 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of human ERG by electrophysiology assay | 29683659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | ADMET | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Hepatocyte | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | No relevant target | 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