Compound Detail
CHEMBL505919
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=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 | CHEMBL505919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRQNCWQLZYUQOI-HHHXNRCGSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
620.1
MW (Da)
4.38
ALogP
8
HBA
4
HBD
129.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.95 | 7.95 | 11.3 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL5381 | IC50 | 7.11 | 7.11 | 77.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.09 | 7.09 | 82.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6821.65 | ng.hr.mL-1 | Mus musculus |
| Fu | 0.01 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of CYP3A4 | 18572407 |
| Mus musculus | IC50 | = | 11.3 | nM | 7.95 | AUC (0 to 4 hrs) in mouse plasma at 20 mg/kg, po | 18572407 |
| Insulin-like growth factor 1 receptor | IC50 | = | 77.0 | nM | 7.11 | Inhibition of IGF1R in mouse SAL cells assessed as thymidine incorporation | 18572407 |
| NON-PROTEIN TARGET | IC50 | = | 77.0 | nM | 7.11 | Antiproliferative activity against mouse Sal cells expressing human IGF-1R asses... | 20153189 |
| Insulin-like growth factor 1 receptor | IC50 | = | 82.0 | nM | 7.09 | Inhibition of IGF1R | 18572407 |
| Insulin-like growth factor 1 receptor | IC50 | = | 82.0 | nM | 7.09 | Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus ... | 20153189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18572407 | 10.1016/j.bmcl.2008.05.104 | Insulin-like growth factor 1 receptor | 2 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Plasma | 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 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Insulin-like growth factor 1 receptor | 1 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Cytochrome P450 3A4 | 1 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | NON-PROTEIN TARGET | 1 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine