Compound Detail
CHEMBL4637222
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Basic Information
| ChEMBL ID | CHEMBL4637222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMQVBAGSZVHCJP-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
15
PK Parameters
8
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
69.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.82
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL5971 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Protein smoothened CHEMBL5971 | EC50 | 8.82 | 8.82 | 1.5 | 1 |
| Protein smoothened CHEMBL6080 | EC50 | 8.59 | 8.55 | 2.6 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.1 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.6 | mL.min-1.kg-1 | Cavia porcellus |
| F | 70.0 | % | Mus musculus |
| F | 90.0 | % | Rattus norvegicus |
| F | 32.0 | % | Canis lupus familiaris |
| Fu | 0.055 | - | Homo sapiens |
| Fu | 0.012 | - | Mus musculus |
| Fu | 0.01 | - | Rattus norvegicus |
| Fu | 0.072 | - | Canis lupus familiaris |
| T1/2 | 0.8 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Rattus norvegicus |
| T1/2 | 1.4 | hr | Canis lupus familiaris |
| T1/2 | 4.2 | hr | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 0.2 | nM | 9.7 | Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by lu... | 31862310 |
| Protein smoothened | EC50 | = | 1.5 | nM | 8.82 | Binding affinity to human SMO | 31862310 |
| Protein smoothened | EC50 | = | 2.6 | nM | 8.59 | Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a... | 31862310 |
| Protein smoothened | EC50 | = | 3.1 | nM | 8.51 | Binding affinity to mouse SMO | 31862310 |
| Cytochrome P450 2C9 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of CYP2C9 (unknown origin) | 31862310 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human ERG | 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 2C9 | 1 |
Data from ChEMBL 36 via Core Engine