Compound Detail
CHEMBL502778
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COCCOCC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NC[C@@H](O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL502778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCIIYKWDVLHGIY-SSEXGKCCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
678.2
MW (Da)
3.80
ALogP
9
HBA
4
HBD
139.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL5381 | IC50 | 6.71 | 6.71 | 193.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 2.6 | nM | 8.59 | AUC (0 to 4 hrs) in mouse plasma at 20 mg/kg, po | 18572407 |
| Cytochrome P450 3A4 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of CYP3A4 | 18572407 |
| Insulin-like growth factor 1 receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of IGF1R | 18572407 |
| Insulin-like growth factor 1 receptor | IC50 | = | 193.0 | nM | 6.71 | Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation | 18572407 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18572407 | 10.1016/j.bmcl.2008.05.104 | Insulin-like growth factor 1 receptor | 2 |
| 18572407 | 10.1016/j.bmcl.2008.05.104 | Cytochrome P450 3A4 | 1 |
| 18572407 | 10.1016/j.bmcl.2008.05.104 | Mus musculus | 1 |
| 18572407 | 10.1016/j.bmcl.2008.05.104 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine