Compound Detail
CHEMBL4526458
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C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(C(=O)CCc4ccc(O)c(O)c4)CC3)cc2)O1
Basic Information
| ChEMBL ID | CHEMBL4526458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGJHHILAGPKQKK-HLADLETHSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.5
MW (Da)
5.35
ALogP
7
HBA
2
HBD
91.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
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 |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 104.7 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.11 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 89.0 | nM | 7.05 | Inhibition of Hedgehog signaling pathway in mouse ASZ001 cells assessed as decre... | 31531199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31531199 | 10.1021/acsmedchemlett.9b00188 | ADMET | 2 |
| 31531199 | 10.1021/acsmedchemlett.9b00188 | No relevant target | 1 |
| 31531199 | 10.1021/acsmedchemlett.9b00188 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine