Compound Detail
CHEMBL4174323
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Basic Information
| ChEMBL ID | CHEMBL4174323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUJKPGQGVBPUDS-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
2.99
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 6.02 | 6.02 | 950.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.68 | 5.68 | 2100.0 | 2 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.51 | 5.51 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 950.0 | nM | 6.02 | Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubate... | 29683659 |
| Serine-protein kinase ATM | IC50 | = | 954.0 | nM | 6.02 | Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incub... | 27259031 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human ERG by electrophysiology assay | 29683659 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human ERG by electrophysiology assay | 27259031 |
| Serine/threonine-protein kinase ATR | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylati... | 29683659 |
| Serine/threonine-protein kinase ATR | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphoryla... | 27259031 |
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 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | 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 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Serine-protein kinase ATM | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Serine/threonine-protein kinase ATR | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | No relevant target | 1 |
| 27259031 | 10.1021/acs.jmedchem.6b00519 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine