Compound Detail
CHEMBL4461707
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C[C@]1(c2ccc(F)cc2F)C[C@H](COc2ccc(N3CCN(c4ccc(-n5cnn(CCCO)c5=O)cc4)CC3)cc2)CO1
Basic Information
| ChEMBL ID | CHEMBL4461707 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJVVASWGQKGSKH-GJBXTBEHSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
4.35
ALogP
9
HBA
1
HBD
85.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 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 | = | 20.0 | nM | 7.7 | 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