Compound Detail
CHEMBL4450586
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4450586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZRAKZRYPDKNPT-KUFVUHJUSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
660.6
MW (Da)
7.44
ALogP
7
HBA
1
HBD
80.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61000.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.19 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 89.0 | nM | 7.05 | Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells asse... | 30896941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30896941 | 10.1021/acs.jmedchem.8b01283 | ADMET | 2 |
| 30896941 | 10.1021/acs.jmedchem.8b01283 | Protein smoothened | 1 |
| 30896941 | 10.1021/acs.jmedchem.8b01283 | Unchecked | 1 |
| 30896941 | 10.1021/acs.jmedchem.8b01283 | Medulloblastoma cell | 1 |
| 30896941 | 10.1021/acs.jmedchem.8b01283 | No relevant target | 1 |
| 30896941 | 10.1021/acs.jmedchem.8b01283 | Cytochrome P450 3A4 | 1 |
| 30896941 | 10.1021/acs.jmedchem.8b01283 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine