Compound Detail
CHEMBL4062516
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
C[C@@H]1CN(c2ccc(-n3cnc4c(-c5ccc(F)cc5)cccc4c3=O)cn2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4062516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYLUMPKWYZAERX-CALCHBBNSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
4.20
ALogP
6
HBA
0
HBD
60.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.94 | 6.8267 | 113.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 113.7 | nM | 6.94 | Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells expressing wild ... | 27810591 |
| Unchecked | IC50 | = | 118.0 | nM | 6.93 | Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells measured after 2... | 27810591 |
| Unchecked | IC50 | = | 246.1 | nM | 6.61 | Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells harboring Smo D4... | 27810591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810591 | 10.1016/j.ejmech.2016.10.040 | Unchecked | 7 |
| 27810591 | 10.1016/j.ejmech.2016.10.040 | Liver | 4 |
| 27810591 | 10.1016/j.ejmech.2016.10.040 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine