Compound Detail
CHEMBL4450683
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CC[C@@H](C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](C)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4450683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGKOZHXQPVVUIM-DSRMTXSPSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.7
MW (Da)
5.94
ALogP
8
HBA
0
HBD
64.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 37.4 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 1.03 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | 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 | Unchecked | 3 |
| 30529635 | 10.1016/j.ejmech.2018.11.056 | ADMET | 2 |
| 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 |
| 30529635 | 10.1016/j.ejmech.2018.11.056 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine