Compound Detail
CHEMBL4632769
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Basic Information
| ChEMBL ID | CHEMBL4632769 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEZRNHWRVKFZJX-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
15
PK Parameters
12
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.92
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.3
IC50 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| Protein smoothened CHEMBL5971 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Protein smoothened CHEMBL6080 | EC50 | 9.0 | 8.35 | 1.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 24.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.0 | mL.min-1.kg-1 | Cavia porcellus |
| F | 75.0 | % | Mus musculus |
| F | 100.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| Fu | 0.067 | - | Homo sapiens |
| Fu | 0.033 | - | Mus musculus |
| Fu | 0.06 | - | Rattus norvegicus |
| Fu | 0.11 | - | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 3.3 | hr | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 0.08 | nM | 10.1 | Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by lu... | 31862310 |
| Protein smoothened | EC50 | = | 0.5 | nM | 9.3 | Binding affinity to human SMO | 31862310 |
| Protein smoothened | EC50 | = | 1.0 | nM | 9.0 | Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a... | 31862310 |
| Protein smoothened | EC50 | = | 20.0 | nM | 7.7 | Binding affinity to mouse SMO | 31862310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31862310 | 10.1016/j.bmc.2019.115227 | ADMET | 27 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Protein smoothened | 4 |
| 31862310 | 10.1016/j.bmc.2019.115227 | No relevant target | 2 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Unchecked | 2 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Mus musculus | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | HT-29 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Cytochrome P450 3A4 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Cytochrome P450 2D6 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Cytochrome P450 2C9 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Cytochrome P450 2C19 | 1 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine