Compound Detail
CHEMBL468671
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COCCN1CCC(c2cc(C)c3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL468671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSHCEXAQPYCQDU-RUZDIDTESA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.1
MW (Da)
4.85
ALogP
6
HBA
4
HBD
106.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.66 | 6.66 | 217.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | 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 | = | 18.0 | nM | 7.75 | Inhibition of human IGF1R expressed in transgenic mouse IGFSal cells | 18763755 |
| NON-PROTEIN TARGET | IC50 | = | 217.0 | nM | 6.66 | Antiproliferative activity against transgenic mouse SAL cells overexpressing hum... | 18763755 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant CYP3A4 in human liver microsomes using BFC as a ... | 18763755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18763755 | 10.1021/jm800832q | Insulin-like growth factor 1 receptor | 1 |
| 18763755 | 10.1021/jm800832q | NON-PROTEIN TARGET | 1 |
| 18763755 | 10.1021/jm800832q | Cytochrome P450 3A4 | 1 |
| 18763755 | 10.1021/jm800832q | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 18763755 | 10.1021/jm800832q | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine