Compound Detail
CHEMBL1779223
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O=C1COc2c(cc(Cl)cc2[N+](=O)[O-])N1Cc1nnc(-c2ccc(Cl)cn2)n1CCC(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1779223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYGGWTOVNXMRNL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
517.2
MW (Da)
4.43
ALogP
8
HBA
0
HBD
116.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.17 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human SGLT2 expressed in CHO cells assessed as inhibition of [14C]... | 21565497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21565497 | 10.1016/j.bmcl.2011.04.053 | Liver microsomes | 2 |
| 21565497 | 10.1016/j.bmcl.2011.04.053 | Sodium/glucose cotransporter 2 | 1 |
| 21565497 | 10.1016/j.bmcl.2011.04.053 | Liver | 1 |
| 21565497 | 10.1016/j.bmcl.2011.04.053 | No relevant target | 1 |
| 21565497 | 10.1016/j.bmcl.2011.04.053 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine