Compound Detail
CHEMBL454796
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COc1cc(N2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
Basic Information
| ChEMBL ID | CHEMBL454796 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOJLJYRVWHJBLQ-MKPDMIMOSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
744.9
MW (Da)
7.82
ALogP
10
HBA
2
HBD
109.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 8.4 | 7.785 | 4.0 | 2 |
| Insulin receptor CHEMBL1981 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 549.0 | ng.hr.mL-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GST-tagged IGF1R (957-1367) expressed in baculovirus by time-resol... | 19101143 |
| Insulin-like growth factor 1 receptor | IC50 | = | 68.0 | nM | 7.17 | Inhibition of human IGF1R autophosphorylation in transfected mouse NIH3T3 cells | 19101143 |
| Insulin receptor | IC50 | = | 100.0 | nM | 7.0 | Inhibition of insulin-induced human insulin receptor autophosphorylation express... | - |
| NON-PROTEIN TARGET | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human COLO205 cells assessed as cell growth inhibition afte... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Insulin-like growth factor 1 receptor | 2 |
| 19101143 | 10.1016/j.bmcl.2008.11.058 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine