Compound Detail
CHEMBL3924161
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 | CHEMBL3924161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTFOPJRHJXMKQL-UHFFFAOYSA-N |
5
Targets
5
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 5 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Organic anion transporter 3 CHEMBL1641348 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Solute carrier family 22 member 11 CHEMBL2073677 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| Solute carrier family 22 member 6 CHEMBL1641347 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.0 | 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 | 6.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 0.18 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6e-05 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.014 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 1.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9.1e-06 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 2.0 | % | Rattus norvegicus |
| CL | 2.0 | % | Canis lupus familiaris |
| CL | 2.0 | % | Canis lupus familiaris |
| F | 98.0 | % | Rattus norvegicus |
| F | 104.0 | % | Canis lupus familiaris |
| Fu | 0.0084 | - | Homo sapiens |
| Fu | 0.0045 | - | Rattus norvegicus |
| Fu | 0.01 | - | Canis lupus familiaris |
| T1/2 | 27.3 | hr | Rattus norvegicus |
| T1/2 | 103.0 | 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 | = | 42.0 | nM | 7.38 | Inhibition of human C-terminal eGFP-tagged URAT1 long isoform expressed in CHO c... | - |
| Cytochrome P450 2C9 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP2C9 (unknown origin) | - |
| Organic anion transporter 3 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of OAT3 (unknown origin) | - |
| Solute carrier family 22 member 11 | IC50 | = | 9400.0 | nM | 5.03 | Inhibition of OAT4 (unknown origin) | - |
| Solute carrier family 22 member 6 | IC50 | = | 12300.0 | nM | 4.91 | Inhibition of OAT1 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00191B | ADMET | 38 |
| - | 10.1039/C6MD00191B | NON-PROTEIN TARGET | 17 |
| - | 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