Compound Detail
CHEMBL3972724
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Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21
Basic Information
| ChEMBL ID | CHEMBL3972724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XATUJGCUKAYZDO-NRFANRHFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
4.70
ALogP
8
HBA
0
HBD
74.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 9.1 | 9.03 | 0.8 | 2 |
| 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 | = | 0.799 | nM | 9.1 | Cellular Assay: Assay a) HT29 cells (ECACC #85061109) were seeded into 384 well ... | - |
| Serine-protein kinase ATM | IC50 | = | 1.1 | nM | 8.96 | 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 | No relevant target | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Hepatocyte | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | ADMET | 2 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine-protein kinase ATM | 1 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine/threonine-protein kinase ATR | 1 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine