Compound Detail
CHEMBL4159350
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CN1CCN(CCC(=O)Nc2ccc3c(c2)Sc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
Basic Information
| ChEMBL ID | CHEMBL4159350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIBZKDYAYJSSGB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
4.34
ALogP
9
HBA
1
HBD
78.3
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ATM derived from human HeLa cell nuclear extract using glutathione... | 29683659 |
| Serine-protein kinase ATM | IC50 | = | 3.0 | nM | 8.52 | Inhibition of ATM (unknown origin) | 37438997 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 3.0 | nM | 8.52 | Inhibition of PI3K alpha (unknown origin) | 39149790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Unchecked | 4 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Serine-protein kinase ATM | 1 |
| 37438997 | 10.1021/acs.jmedchem.3c00082 | Serine-protein kinase ATM | 1 |
| 39149790 | 10.1021/acs.jmedchem.4c01064 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine