Compound Detail
CHEMBL1823616
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Basic Information
| ChEMBL ID | CHEMBL1823616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQXSYOGKVODARC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
4.69
ALogP
6
HBA
1
HBD
89.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Shh Light II CHEMBL3430862 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| Protein smoothened CHEMBL5971 | IC50 | 6.0 | 5.675 | 1000.0 | 2 |
| Transcriptional regulator ERG CHEMBL1293191 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 174.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Shh Light II | IC50 | = | 430.0 | nM | 6.37 | Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l... | 21803580 |
| Protein smoothened | IC50 | = | 1000.0 | nM | 6.0 | Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in... | 21803580 |
| Protein smoothened | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 c... | 21803580 |
| Transcriptional regulator ERG | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of human ERG | 21803580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Protein smoothened | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | No relevant target | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Cytochrome P450 2C9 | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Cytochrome P450 3A4 | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Transcriptional regulator ERG | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Shh Light II | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine