Compound Detail
CHEMBL505652
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Cc1cc(N2CCC(N3CCN(C(=O)OCCO)CC3)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
Basic Information
| ChEMBL ID | CHEMBL505652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWUXNFBFVBWTFY-MUUNZHRXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
650.2
MW (Da)
3.74
ALogP
9
HBA
5
HBD
150.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Mus musculus CHEMBL375 | IC50 | 8.41 | 8.41 | 3.9 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL5381 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 1.8 | nM | 8.74 | Inhibition of CYP3A4 | 18572407 |
| Mus musculus | IC50 | = | 3.9 | nM | 8.41 | AUC (0 to 4 hrs) in mouse plasma at 20 mg/kg, po | 18572407 |
| Insulin-like growth factor 1 receptor | IC50 | = | 37.0 | nM | 7.43 | Inhibition of IGF1R | 18572407 |
| Insulin-like growth factor 1 receptor | IC50 | = | 130.0 | nM | 6.89 | 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