Compound Detail
CHEMBL4440172
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C[C@@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)NN)cc4)CC3)cc2)O1
Basic Information
| ChEMBL ID | CHEMBL4440172 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOWOXOWWWSDVKI-UFHPHHKVSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
4.98
ALogP
7
HBA
3
HBD
101.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein smoothened CHEMBL6080 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34500.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.335 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein smoothened | IC50 | = | 110.0 | nM | 6.96 | 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 | 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