Compound Detail
CHEMBL4169828
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Basic Information
| ChEMBL ID | CHEMBL4169828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPTLAOOZWOLYLB-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
3.30
ALogP
6
HBA
0
HBD
61.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 7.1 | 7.08 | 79.4 | 2 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 6.5 | 6.47 | 316.2 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 79.43 | nM | 7.1 | Inhibition of ATR in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
| Serine/threonine-protein kinase ATR | IC50 | = | 87.0 | nM | 7.06 | Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylati... | 29683659 |
| Serine-protein kinase ATM | IC50 | = | 316.23 | nM | 6.5 | Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Ho... | 38306388 |
| Serine-protein kinase ATM | IC50 | = | 360.0 | nM | 6.44 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ERG by electrophysiology assay | 29683659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29683659 | 10.1021/acs.jmedchem.7b01896 | ADMET | 4 |
| 29683659 | 10.1021/acs.jmedchem.7b01896 | No relevant target | 2 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine-protein kinase ATM | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | Serine/threonine-protein kinase ATR | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | No relevant target | 1 |
| 38306388 | 10.1021/acs.jmedchem.3c02277 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine