Compound Detail
CHEMBL4648473
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
CC(C)N1CCc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
Basic Information
| ChEMBL ID | CHEMBL4648473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFHBXTRXODMWII-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.34
ALogP
7
HBA
3
HBD
108.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 6.38 | 6.38 | 412.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7745.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2267.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 40.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 44.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2627.48 | nM | Mus musculus |
| Cmax | 739.33 | nM | Rattus norvegicus |
| F | 61.0 | % | Mus musculus |
| F | 20.0 | % | Rattus norvegicus |
| T1/2 | 1.267 | hr | Mus musculus |
| T1/2 | 1.68 | hr | Mus musculus |
| T1/2 | 1.86 | hr | Rattus norvegicus |
| T1/2 | 1.067 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 326.0 | nM | 6.49 | Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l... | 32282207 |
| Solute carrier family 2, facilitated glucose transporter member 3 | IC50 | = | 412.0 | nM | 6.38 | Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i... | 32282207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282207 | 10.1021/acs.jmedchem.9b02153 | ADMET | 19 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | No relevant target | 3 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 32282207 | 10.1021/acs.jmedchem.9b02153 | Solute carrier family 2, facilitated glucose transporter member 3 | 1 |
Data from ChEMBL 36 via Core Engine