Compound Detail
CHEMBL1822468
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Basic Information
| ChEMBL ID | CHEMBL1822468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEMTWAKHOMWYRY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
442.5
MW (Da)
3.69
ALogP
6
HBA
1
HBD
87.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Shh Light II CHEMBL3430862 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Molecular identity unknown CHEMBL612546 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Protein smoothened CHEMBL5971 | IC50 | 7.89 | 7.77 | 13.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Molecular identity unknown | IC50 | = | 5.0 | nM | 8.3 | Inhibition of hedgehog signaling pathway in mouse Shh Light2 cells by Gli-depend... | 21802943 |
| Shh Light II | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l... | 21803580 |
| Protein smoothened | IC50 | = | 13.0 | nM | 7.89 | Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to ... | 21802943 |
| Protein smoothened | IC50 | = | 13.0 | nM | 7.89 | Displacement of BODIPY-cyclopamine from Smo expressed in COS-1 cells after 4 to ... | 21802943 |
| Protein smoothened | IC50 | = | 13.0 | nM | 7.89 | Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in... | 21803580 |
| Protein smoothened | IC50 | = | 39.0 | nM | 7.41 | Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 c... | 21803580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21802943 | 10.1016/j.bmcl.2011.07.030 | Protein smoothened | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Protein smoothened | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Liver microsomes | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Rattus norvegicus | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Canis familiaris | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | ADMET | 2 |
| 21802943 | 10.1016/j.bmcl.2011.07.030 | Molecular identity unknown | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Shh Light II | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Transcriptional regulator ERG | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine