Compound Detail
CHEMBL4286399
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(C)c(Cc2cc3c(s2)CCN(C#N)C3)cc1[C@@H]1O[C@H](CO)[C@@H](F)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4286399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNCHCPLVIYRKIQ-IFPLKCGESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
1.99
ALogP
8
HBA
3
HBD
106.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Sodium/glucose cotransporter 1 CHEMBL4979 | IC50 | 5.85 | 5.85 | 1421.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 5.3 | nM | 8.28 | Inhibition of human kidneyl SGLT2 expressed in CHOK1 cells assessed as reduction... | 30268701 |
| Sodium/glucose cotransporter 1 | IC50 | = | 1421.0 | nM | 5.85 | Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as ... | 30268701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30268701 | 10.1016/j.bmcl.2018.09.025 | ADMET | 3 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Sodium/glucose cotransporter 1 | 1 |
| 30268701 | 10.1016/j.bmcl.2018.09.025 | Sodium/glucose cotransporter 2 | 1 |
Data from ChEMBL 36 via Core Engine