Compound Detail
CHEMBL3288752
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Cc1cc2nn(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)c(=O)n2cc1Cl
Basic Information
| ChEMBL ID | CHEMBL3288752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIKSGJKEDNKMAF-FTWQHDNSSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
470.3
MW (Da)
0.67
ALogP
9
HBA
4
HBD
129.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 CHEMBL3884 | IC50 | 7.48 | 7.4533 | 33.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 2.8 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/glucose cotransporter 2 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human SGLT2 expressed in CHOK1 cells assessed as inhibition of [14... | 24842618 |
| Sodium/glucose cotransporter 2 | IC50 | = | 36.6 | nM | 7.44 | In Vitro Assay: The inhibitory activity of the compounds of this invention again... | - |
| Sodium/glucose cotransporter 2 | IC50 | = | 36.6 | nM | 7.44 | In Vitro Assay: The inhibitory activity of the compounds of this invention again... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24842618 | 10.1016/j.bmc.2014.04.036 | Liver microsome | 2 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Sodium/glucose cotransporter 2 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Sodium/glucose cotransporter 1 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Cytochrome P450 1A2 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Cytochrome P450 2B6 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Cytochrome P450 2C9 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Cytochrome P450 2C19 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Cytochrome P450 2D6 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | Cytochrome P450 3A4 | 1 |
| 24842618 | 10.1016/j.bmc.2014.04.036 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine