Compound Detail
CHEMBL5661865
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Cc1nn(Cc2ccc(C#N)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
Basic Information
| ChEMBL ID | CHEMBL5661865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLVVVFYPXLITEC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
528.3
MW (Da)
6.00
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 3 CHEMBL5215 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Solute carrier family 2, facilitated glucose transporter member 2 CHEMBL5873 | IC50 | 4.89 | 4.89 | 12800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 56.67 | mL.min-1.kg-1 | 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 1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction i... | 27552707 |
| Solute carrier family 2, facilitated glucose transporter member 3 | IC50 | = | 10400.0 | nM | 4.98 | Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as re... | 27552707 |
| Solute carrier family 2, facilitated glucose transporter member 2 | IC50 | = | 12800.0 | nM | 4.89 | Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructo... | 27552707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27552707 | 10.1002/cmdc.201600276 | ADMET | 4 |
| 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