Compound Detail
CHEMBL1077069
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CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(O)cc2O)NC(Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)=N1
Basic Information
| ChEMBL ID | CHEMBL1077069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVNPEUZODCBZID-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
644.7
MW (Da)
4.24
ALogP
12
HBA
6
HBD
221.1
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 4.94 | 4.94 | 11500.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.1 | 4.1 | 79800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 11500.0 | nM | 4.94 | Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected ... | 20045222 |
| Epidermal growth factor receptor | IC50 | = | 79800.0 | nM | 4.1 | Inhibition of EGFR | 20045222 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20045222 | 10.1016/j.ejmech.2009.12.026 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 20045222 | 10.1016/j.ejmech.2009.12.026 | Epidermal growth factor receptor | 1 |
| 20045222 | 10.1016/j.ejmech.2009.12.026 | A-431 | 1 |
| 20045222 | 10.1016/j.ejmech.2009.12.026 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine