Compound Detail
CHEMBL3764983
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COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCCNC(=O)CN1C[C@@H](C)O[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL3764983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNVWSOUYDWFMGB-HDICACEKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
1.86
ALogP
12
HBA
2
HBD
155.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine-protein kinase ATM CHEMBL3797 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine-protein kinase ATM | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of ATM kinase in human MCF7 cells after 1 hr by immunofluorescence as... | 26632965 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26632965 | 10.1021/acs.jmedchem.5b01092 | BJ | 1 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | No relevant target | 1 |
| 26632965 | 10.1021/acs.jmedchem.5b01092 | Serine-protein kinase ATM | 1 |
Data from ChEMBL 36 via Core Engine