Compound Detail
CHEMBL4648189
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CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C2(C)CC2)CC3)c1
Basic Information
| ChEMBL ID | CHEMBL4648189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJXBPDTXYUCXKX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
5.09
ALogP
7
HBA
3
HBD
108.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 6.41 | 6.41 | 392.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 5.98 | 5.98 | 1048.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 3 | IC50 | = | 392.0 | nM | 6.41 | Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i... | 32282207 |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 1048.0 | nM | 5.98 | Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l... | 32282207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282207 | 10.1021/acs.jmedchem.9b02153 | ADMET | 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