Compound Detail
CHEMBL4644175
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Basic Information
| ChEMBL ID | CHEMBL4644175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFAGSPIULJRXGV-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
5.59
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | EC50 | 8.64 | 8.64 | 2.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 78.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 62.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | EC50 | = | 2.3 | nM | 8.64 | Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells a... | 31862310 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31862310 | 10.1016/j.bmc.2019.115227 | No relevant target | 2 |
| 31862310 | 10.1016/j.bmc.2019.115227 | ADMET | 2 |
| 31862310 | 10.1016/j.bmc.2019.115227 | Protein smoothened | 1 |
Data from ChEMBL 36 via Core Engine