Compound Detail
CHEMBL1084117
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(O)cc2O)NC(Nc2ccc([N+](=O)[O-])cc2Cl)=N1
Basic Information
| ChEMBL ID | CHEMBL1084117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZNFCLCTTNGMQK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.9
MW (Da)
4.99
ALogP
8
HBA
5
HBD
149.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 4.35 | 4.35 | 44900.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.21 | 4.21 | 60900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 44900.0 | nM | 4.35 | Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected ... | 20045222 |
| Epidermal growth factor receptor | IC50 | = | 60900.0 | nM | 4.21 | 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