Compound Detail
CHEMBL2043439
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Basic Information
| ChEMBL ID | CHEMBL2043439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTYYJMBZPFCFLM-CXAGYDPISA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
2.91
ALogP
4
HBA
3
HBD
85.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 6.72 | 6.72 | 191.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.0317 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.0294 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 191.0 | nM | 6.72 | Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed ... | 24900436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900436 | 10.1021/ml2002423 | Protein smoothened | 2 |
| 24900436 | 10.1021/ml2002423 | Liver microsomes | 2 |
Data from ChEMBL 36 via Core Engine