Compound Detail
CHEMBL3754053
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1
Basic Information
| ChEMBL ID | CHEMBL3754053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGKNVAAMULVFNN-HKBQPEDESA-N |
3
Targets
5
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names
Molecular Properties
538.7
MW (Da)
6.27
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amino acid transporter CHEMBL3562161 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Neutral amino acid transporter B(0) CHEMBL3562162 | IC50 | 5.02 | 4.9 | 9600.0 | 3 |
| A549 CHEMBL392 | IC50 | 4.69 | 4.69 | 20460.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3573.54 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3666.11 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 492.0 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 2329.73 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 4.7 | hr | Rattus norvegicus |
| T1/2 | 0.0845 | hr | Rattus norvegicus |
| T1/2 | 5.22 | hr | Rattus norvegicus |
| Tmax | 0.19 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amino acid transporter | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of ASCT2-mediated glutamine transport in rat C6 cells using [3H]-glut... | 26750251 |
| Neutral amino acid transporter B(0) | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of ASCT2-mediated glutamine transport in human HEK293 cells using [3H... | 26750251 |
| Neutral amino acid transporter B(0) | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of ASCT2 (unknown origin) | 30522056 |
| A549 | IC50 | = | 20460.0 | nM | 4.69 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38217503 |
| Neutral amino acid transporter B(0) | IC50 | = | 21900.0 | nM | 4.66 | Inhibition of ASCT2 in HEK293 cells assessed as reduction in glutamine uptake pr... | 38217503 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38217503 | 10.1021/acs.jmedchem.3c01093 | ADMET | 11 |
| 38217503 | 10.1021/acs.jmedchem.3c01093 | A549 | 5 |
| 38217503 | 10.1021/acs.jmedchem.3c01093 | Neutral amino acid transporter B(0) | 3 |
| 38217503 | 10.1021/acs.jmedchem.3c01093 | Sodium-coupled neutral amino acid symporter 1 | 2 |
| 38217503 | 10.1021/acs.jmedchem.3c01093 | Large neutral amino acids transporter small subunit 1 | 2 |
| 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 |
| 30522056 | 10.1016/j.ejmech.2018.11.066 | Neutral amino acid transporter B(0) | 1 |
| 38217503 | 10.1021/acs.jmedchem.3c01093 | Cell membrane | 1 |
| 38217503 | 10.1021/acs.jmedchem.3c01093 | Sodium-coupled neutral amino acid symporter 2 | 1 |
Data from ChEMBL 36 via Core Engine