Compound Detail
CHEMBL413828
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CN(C)C[C@H]1C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1
Basic Information
| ChEMBL ID | CHEMBL413828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSYHSNLAYZLREB-CXGRPWHSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.25
ALogP
6
HBA
1
HBD
72.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human recombinant full length IGF1R expressed in mouse 3T3 cells | 17983756 |
| Cytochrome P450 3A4 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of CYP3A4 | 17983756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17983756 | 10.1016/j.bmc.2007.10.061 | Insulin-like growth factor 1 receptor | 1 |
| 17983756 | 10.1016/j.bmc.2007.10.061 | Liver | 1 |
| 17983756 | 10.1016/j.bmc.2007.10.061 | Liver microsomes | 1 |
| 17983756 | 10.1016/j.bmc.2007.10.061 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine