Compound Detail
CHEMBL1823584
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Basic Information
| ChEMBL ID | CHEMBL1823584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFUYTIQPMJCNSS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
5.35
ALogP
5
HBA
1
HBD
84.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 6.42 | 5.94 | 380.0 | 2 |
| Shh Light II CHEMBL3430862 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 200.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 65.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 45.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| Fu | 0.01 | - | Rattus norvegicus |
| Fu | 0.005 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 380.0 | nM | 6.42 | Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in... | 21803580 |
| Shh Light II | IC50 | = | 510.0 | nM | 6.29 | Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly l... | 21803580 |
| Protein smoothened | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of of Bodipy-labelled cyclopamine binding to Smo expressed in COS-1 c... | 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 | Liver microsomes | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Rattus norvegicus | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Plasma | 2 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Shh Light II | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Liver | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | No relevant target | 1 |
| 21803580 | 10.1016/j.bmcl.2011.07.031 | Transcriptional regulator ERG | 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 |
Data from ChEMBL 36 via Core Engine