Compound Detail
CHEMBL5590411
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CC(C)Oc1cc(C(=O)CN2CCNCC2)ccc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL5590411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDHVATSCVGHHSX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
673.2
MW (Da)
3.64
ALogP
10
HBA
1
HBD
109.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cystine/glutamate transporter CHEMBL1075149 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cystine/glutamate transporter | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Xc- in human HT-1080 cells assessed as decrease in glutamate relea... | 38171251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38171251 | 10.1016/j.bmc.2023.117564 | Unchecked | 1 |
| 38171251 | 10.1016/j.bmc.2023.117564 | Cystine/glutamate transporter | 1 |
Data from ChEMBL 36 via Core Engine