Compound Detail
CHEMBL4635021
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COc1ccccc1Nc1ccccc1C(=O)N1CCC(N(C)C(=O)c2ccc(F)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4635021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUGACIRRQDVQFQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
5.97
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 6.54 | 6.54 | 285.2 | 1 |
| Daoy CHEMBL612519 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 285.25 | nM | 6.54 | Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition ... | 32063403 |
| Daoy | IC50 | = | 400.0 | nM | 6.4 | 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