Compound Detail
CHEMBL4645691
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CCC(C)(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COC3)c1
Basic Information
| ChEMBL ID | CHEMBL4645691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLQMBEWNDJCPLV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
4
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.99
ALogP
7
HBA
3
HBD
114.0
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Hexose transporter 1 CHEMBL4697 | IC50 | 6.76 | 6.76 | 175.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3299.0 | ng.hr.mL-1 | Mus musculus |
| CL | 34.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2472.97 | nM | Mus musculus |
| F | 22.0 | % | Mus musculus |
| Fu | 0.03 | - | Mus musculus |
| T1/2 | 0.4833 | hr | Mus musculus |
| T1/2 | 2.94 | hr | Mus musculus |
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 | = | 12.0 | nM | 7.92 | Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction i... | 32282207 |
| Solute carrier family 2, facilitated glucose transporter member 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of GLUT1 in human wild-type DLD1 cells assessed as reduction in ATP l... | 32282207 |
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | ATP Assay: HT1080 cells (as well as other cell types) were plated to confluency ... | - |
| Hexose transporter 1 | IC50 | = | 175.0 | nM | 6.76 | Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% he... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32282207 | 10.1021/acs.jmedchem.9b02153 | ADMET | 11 |
| 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