Compound Detail
CHEMBL3769578
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
Basic Information
| ChEMBL ID | CHEMBL3769578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNFWRHKLBLSSPB-MRXNPFEDSA-N |
2
Targets
7
Activities
1
Assay Types
15
PK Parameters
13
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
2.21
ALogP
3
HBA
3
HBD
94.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Na(+)/citrate cotransporter CHEMBL3769293 | IC50 | 6.39 | 5.5517 | 410.0 | 6 |
| Unchecked CHEMBL612545 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2570.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10600.02 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 40399.21 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 80.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4623.75 | nM | Rattus norvegicus |
| F | 1.83 | % | Rattus norvegicus |
| Fu | 0.054 | - | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 12.38 | hr | Rattus norvegicus |
| T1/2 | 2.61 | hr | Rattus norvegicus |
| Vd | 83.96 | L.kg-1 | Rattus norvegicus |
| Vd | 0.69 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Na(+)/citrate cotransporter | IC50 | = | 410.0 | nM | 6.39 | Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibi... | 26734723 |
| Unchecked | IC50 | = | 410.0 | nM | 6.39 | Inhibition of citrate uptake expressed in HEK293T | 37428122 |
| Na(+)/citrate cotransporter | IC50 | = | 501.19 | nM | 6.3 | Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibi... | 26734723 |
| Na(+)/citrate cotransporter | IC50 | = | 570.0 | nM | 6.24 | Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins b... | 38574002 |
| Na(+)/citrate cotransporter | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 3... | 26734723 |
| Na(+)/citrate cotransporter | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 3... | 26734723 |
| Na(+)/citrate cotransporter | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of SLC13A5 in human hepatocyte cells assessed as reduction in citrate... | 37428122 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38574002 | 10.1021/acs.jmedchem.4c00260 | ADMET | 10 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | Rattus norvegicus | 6 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | Na(+)/citrate cotransporter | 4 |
| 38574002 | 10.1021/acs.jmedchem.4c00260 | AML12 | 2 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | Solute carrier family 13 member 2 | 1 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | Na(+)/dicarboxylate cotransporter 3 | 1 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | MDCK | 1 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | Hepatocyte | 1 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | NON-PROTEIN TARGET | 1 |
| 26734723 | 10.1021/acs.jmedchem.5b01752 | Mus musculus | 1 |
| 37428122 | 10.1021/acs.jmedchem.3c00179 | Unchecked | 1 |
| 37428122 | 10.1021/acs.jmedchem.3c00179 | Na(+)/citrate cotransporter | 1 |
| 38574002 | 10.1021/acs.jmedchem.4c00260 | Na(+)/citrate cotransporter | 1 |
Data from ChEMBL 36 via Core Engine