Compound Detail
CHEMBL4635844
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O=C(COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1)NCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4635844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOBXHQBQMXRILP-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
4.36
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.43 | 6.43 | 375.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 6.25 | 6.25 | 565.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 750.0 | 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 | = | 160.0 | nM | 6.8 | Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i... | 32282207 |
| Hexose transporter 1 | IC50 | = | 375.0 | nM | 6.43 | Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% he... | - |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 565.0 | nM | 6.25 | Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l... | 32282207 |
| Unchecked | IC50 | = | 750.0 | nM | 6.12 | ATP Assay: HT1080 cells (as well as other cell types) were plated to confluency ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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