Compound Detail
CHEMBL1077343
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COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCc6ncn(C)c6Cl)cc[nH]c5=O)[nH]c4c3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL1077343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAFSWHHZBLDQKZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
608.1
MW (Da)
3.62
ALogP
9
HBA
3
HBD
127.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 29191.2 | ng.hr.mL-1 | Mus musculus |
| Fu | 0.11 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 222.0 | nM | 6.65 | Antiproliferative activity against mouse Sal cells expressing human IGF-1R asses... | 20153189 |
| Cytochrome P450 3A4 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay | 20153189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153189 | 10.1016/j.bmcl.2010.01.087 | NON-PROTEIN TARGET | 4 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Mus musculus | 2 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Plasma | 2 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | COLO 205 | 2 |
| 20153189 | 10.1016/j.bmcl.2010.01.087 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine