Compound Detail
CHEMBL314739
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COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3Cc2cccc([N+](=O)[O-])c2)cc1
Basic Information
| ChEMBL ID | CHEMBL314739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJIJXRPYHPGZKU-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
2.19
ALogP
11
HBA
3
HBD
151.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 2000.0 | nM | 5.7 | Inhibitory concentration against cyclin dependent kinase-2 (CDK2)/Cyclin E | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10076-2 | Cyclin-dependent kinase 2/cyclin E | 1 |
Data from ChEMBL 36 via Core Engine