Compound Detail
CHEMBL4587117
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CC1(c2ccc(Cl)cc2Cl)OCC(COc2ccc(N3CCN(c4ccc(-n5cnn(CCC(=O)O)c5=O)cc4)CC3)cc2)O1
Basic Information
| ChEMBL ID | CHEMBL4587117 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMJALGULAOAMQA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
654.5
MW (Da)
4.81
ALogP
10
HBA
1
HBD
111.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12.0 | nM | 7.92 | Inhibition of hedgehog signaling pathway in mouse ASZ cells assessed as decrease... | 30529635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529635 | 10.1016/j.ejmech.2018.11.056 | ADMET | 2 |
| 30529635 | 10.1016/j.ejmech.2018.11.056 | Unchecked | 1 |
| 30529635 | 10.1016/j.ejmech.2018.11.056 | Cytochrome P450 3A4 | 1 |
| 30529635 | 10.1016/j.ejmech.2018.11.056 | No relevant target | 1 |
| 30529635 | 10.1016/j.ejmech.2018.11.056 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine