Compound Detail
CHEMBL3629669
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COc1ccc(CN2CCN(CC(=O)c3ccc(OC(C)C)c(-n4c(CN5CCN(C(=O)COc6ccc(Cl)cc6)CC5)nc5ccccc5c4=O)c3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3629669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJIFJRFEVYRTPP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
793.4
MW (Da)
5.56
ALogP
11
HBA
0
HBD
109.7
PSA (Ų)
0.13
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystine/glutamate transporter CHEMBL1075149 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.05667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystine/glutamate transporter | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Xct in human CCF-STTG1 cells assessed as glutamate release after 2... | 26231156 |
| NON-PROTEIN TARGET | IC50 | = | 13.0 | nM | 7.89 | Growth inhibition of human RAS-G12V overexpressing BJeLR cells after 48 hrs by a... | 26231156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26231156 | 10.1016/j.bmcl.2015.07.018 | ADMET | 5 |
| 26231156 | 10.1016/j.bmcl.2015.07.018 | NON-PROTEIN TARGET | 2 |
| 26231156 | 10.1016/j.bmcl.2015.07.018 | Cystine/glutamate transporter | 1 |
| 26231156 | 10.1016/j.bmcl.2015.07.018 | Liver | 1 |
Data from ChEMBL 36 via Core Engine