Compound Detail
CHEMBL3929544
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Basic Information
| ChEMBL ID | CHEMBL3929544 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNONARCBEJVSFG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
22
PK Parameters
20
Publications
0
Known Names
Molecular Properties
370.3
MW (Da)
3.92
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Organic anion transporter 3 CHEMBL1641348 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Solute carrier family 22 member 11 CHEMBL2073677 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Solute carrier family 22 member 6 CHEMBL1641347 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 35.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 6.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 7.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.55 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 324.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9e-05 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.0 | % | Rattus norvegicus |
| CL | 2.0 | % | Canis lupus familiaris |
| CL | 2.0 | % | Canis lupus familiaris |
| CL | 1.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 17.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5e-05 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 150.0 | % | Rattus norvegicus |
| F | 145.0 | % | Canis lupus familiaris |
| Fu | 0.0034 | - | Homo sapiens |
| Fu | 0.0017 | - | Rattus norvegicus |
| Fu | 0.057 | - | Canis lupus familiaris |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| T1/2 | 2.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 12 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human C-terminal eGFP-tagged URAT1 long isoform expressed in CHO c... | - |
| Cytochrome P450 2C9 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of CYP2C9 (unknown origin) | - |
| Cytochrome P450 3A4 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of CYP3A4 (unknown origin) | - |
| Organic anion transporter 3 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of OAT3 (unknown origin) | - |
| Solute carrier family 22 member 11 | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of OAT4 (unknown origin) | - |
| Solute carrier family 22 member 6 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of OAT1 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00191B | ADMET | 25 |
| - | 10.1039/C6MD00191B | NON-PROTEIN TARGET | 6 |
| - | 10.1039/C6MD00191B | Rattus norvegicus | 5 |
| - | 10.1039/C6MD00191B | No relevant target | 3 |
| - | 10.1039/C6MD00191B | Unchecked | 3 |
| - | 10.1039/C6MD00191B | Cytochrome P450 2C9 | 2 |
| - | 10.1039/C6MD00191B | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| - | 10.1039/C6MD00191B | Solute carrier organic anion transporter family member 1B1 | 1 |
| - | 10.1039/C6MD00191B | Solute carrier organic anion transporter family member 1B3 | 1 |
| - | 10.1039/C6MD00191B | Solute carrier organic anion transporter family member 2B1 | 1 |
| - | 10.1039/C6MD00191B | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C6MD00191B | Cytochrome P450 2C8 | 1 |
| - | 10.1039/C6MD00191B | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C6MD00191B | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C6MD00191B | Solute carrier family 22 member 6 | 1 |
| - | 10.1039/C6MD00191B | Organic anion transporter 3 | 1 |
| - | 10.1039/C6MD00191B | Solute carrier family 22 member 11 | 1 |
| - | 10.1039/C6MD00191B | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C6MD00191B | Sodium channel protein type 5 subunit alpha | 1 |
| - | 10.1039/C6MD00191B | Solute carrier family 22 member 12 | 1 |
Data from ChEMBL 36 via Core Engine