Compound Detail
CHEMBL1766759
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Basic Information
| ChEMBL ID | CHEMBL1766759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNMJNHVCCXRKJE-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
2.98
ALogP
4
HBA
2
HBD
80.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.21
Ki 2 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Serine/threonine-protein kinase ATR CHEMBL5024 | Ki | 5.59 | 5.445 | 2550.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR | IC50 | = | 620.0 | nM | 6.21 | Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate ... | 21413798 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 620.0 | nM | 6.21 | Competitive inhibition of DNA-PK | 22835870 |
| Serine/threonine-protein kinase ATR | Ki | = | 2550.0 | nM | 5.59 | Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... | - |
| Serine/threonine-protein kinase ATR | Ki | = | 5050.0 | nM | 5.3 | Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21413798 | 10.1021/jm101488z | Serine/threonine-protein kinase ATR | 2 |
| 21413798 | 10.1021/jm101488z | Cytochrome P450 3A4 | 1 |
| 21413798 | 10.1021/jm101488z | Serine-protein kinase ATM | 1 |
| 21413798 | 10.1021/jm101488z | DNA-dependent protein kinase catalytic subunit | 1 |
| 22835870 | 10.1016/j.bmcl.2012.06.053 | DNA-dependent protein kinase catalytic subunit | 1 |
| 26247439 | 10.1021/acs.jmedchem.5b00438 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine