Compound Detail
CHEMBL3754498
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COc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(OC)c2)c1
Basic Information
| ChEMBL ID | CHEMBL3754498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVPGIFOQXACXCT-HKBQPEDESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.67
ALogP
7
HBA
2
HBD
103.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amino acid transporter CHEMBL3562161 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Neutral amino acid transporter B(0) CHEMBL3562162 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amino acid transporter | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glut... | 26750251 |
| Neutral amino acid transporter B(0) | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H... | 26750251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26750251 | 10.1016/j.bmcl.2015.12.031 | Amino acid transporter | 1 |
| 26750251 | 10.1016/j.bmcl.2015.12.031 | Neutral amino acid transporter B(0) | 1 |
Data from ChEMBL 36 via Core Engine