Compound Detail
CHEMBL4102587
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C[C@@H]1CN(c2cc(-n3cnc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)ncn2)C[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL4102587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTMCZYJHNWXYFD-IYBDPMFKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
4.35
ALogP
8
HBA
0
HBD
82.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.36 | 4.36 | 44200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 44200.0 | nM | 4.36 | Inhibition of hedgehog signaling pathway in mouse NIH/3T3 cells measured after 2... | 27810591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810591 | 10.1016/j.ejmech.2016.10.040 | NIH3T3 | 1 |
| 27810591 | 10.1016/j.ejmech.2016.10.040 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine