Compound Detail
CHEMBL5661834
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Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ncc(C#N)cn1
Basic Information
| ChEMBL ID | CHEMBL5661834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKRSTOXCKFVCIA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.4
MW (Da)
2.96
ALogP
8
HBA
2
HBD
152.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 4 CHEMBL5874 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 5.54 | 5.54 | 2890.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.667 | mL.min-1.kg-1 | Homo sapiens |
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 | = | 26.0 | nM | 7.58 | Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction i... | 27552707 |
| Solute carrier family 2, facilitated glucose transporter member 4 | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... | 27552707 |
| Solute carrier family 2, facilitated glucose transporter member 3 | IC50 | = | 2890.0 | nM | 5.54 | Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as re... | 27552707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27552707 | 10.1002/cmdc.201600276 | ADMET | 6 |
| 27552707 | 10.1002/cmdc.201600276 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 27552707 | 10.1002/cmdc.201600276 | Solute carrier family 2, facilitated glucose transporter member 2 | 1 |
| 27552707 | 10.1002/cmdc.201600276 | Solute carrier family 2, facilitated glucose transporter member 3 | 1 |
| 27552707 | 10.1002/cmdc.201600276 | Solute carrier family 2, facilitated glucose transporter member 4 | 1 |
Data from ChEMBL 36 via Core Engine