Compound Detail
CHEMBL4163629
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Basic Information
| ChEMBL ID | CHEMBL4163629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHCNMBWTZBEPEW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.03
ALogP
9
HBA
0
HBD
87.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 1.7 | nM | 8.77 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Serine/threonine-protein kinase ATR | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylati... | 29683659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | Hepatocyte | 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 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine