Compound Detail
CHEMBL4846084
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Basic Information
| ChEMBL ID | CHEMBL4846084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJVQWARGSDQRCL-GOSISDBHSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
2.81
ALogP
4
HBA
1
HBD
48.6
PSA (Ų)
0.92
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.27
Ki 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 7.27 | 6.435 | 53.2 | 2 |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | Ki | = | 8.0 | nM | 8.1 | Inhibition of full length recombinant FLAG-tagged human ATM assessed as decrease... | 33783225 |
| Serine-protein kinase ATM | IC50 | = | 53.2 | nM | 7.27 | Biological Assay: ATM: Recombinant, full length human FLAG-tagged ATM activity (... | - |
| Phosphatidylinositol 3-kinase catalytic subunit type 3 | Ki | = | 170.0 | nM | 6.77 | Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculo... | 33783225 |
| Serine-protein kinase ATM | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimula... | 33783225 |
| Serine/threonine-protein kinase ATR | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of ATR in human HT-29 cells assessed as reduction in CHK1 phosphoryla... | 33783225 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine-protein kinase ATM | 2 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Phosphatidylinositol 3-kinase catalytic subunit type 3 | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Unchecked | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | No relevant target | 1 |
| 33783225 | 10.1021/acs.jmedchem.1c00114 | Serine/threonine-protein kinase ATR | 1 |
Data from ChEMBL 36 via Core Engine