Compound Detail
CHEMBL4639888
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CN(C(=O)c1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1
Basic Information
| ChEMBL ID | CHEMBL4639888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCPKMPIKUSDXEJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.45
ALogP
7
HBA
1
HBD
113.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 6.51 | 6.51 | 308.7 | 1 |
| Daoy CHEMBL612519 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 308.7 | nM | 6.51 | Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition ... | 32063403 |
| Daoy | IC50 | = | 870.0 | nM | 6.06 | Antiproliferative activity against human DaOY cells incubated for 72 hrs by MTT ... | 32063403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32063403 | 10.1016/j.bmc.2020.115354 | Protein smoothened | 1 |
| 32063403 | 10.1016/j.bmc.2020.115354 | Daoy | 1 |
| 32063403 | 10.1016/j.bmc.2020.115354 | A2058 | 1 |
Data from ChEMBL 36 via Core Engine