Compound Detail
CHEMBL3688197
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Basic Information
| ChEMBL ID | CHEMBL3688197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSWMNYFPGSRIIB-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
433.9
MW (Da)
3.83
ALogP
6
HBA
2
HBD
112.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| Organic anion transporter 3 CHEMBL1641348 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| Solute carrier family 22 member 6 CHEMBL1641347 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
| Solute carrier family 22 member 11 CHEMBL2073677 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.76 | 4.76 | 17500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 93.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 14.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| F | 50.0 | % | Rattus norvegicus |
| Fu | 0.014 | - | Canis lupus familiaris |
| Fu | 0.0043 | - | Rattus norvegicus |
| Fu | 0.0083 | - | Homo sapiens |
| T1/2 | 3.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 22 member 12 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human C-terminal eGFP-tagged URAT1 long isoform expressed in CHO c... | - |
| Solute carrier family 22 member 12 | IC50 | = | 1.0 | nM | 9.0 | Inhibition Assay: Assay compound plates were prepared by diluting the compounds ... | - |
| Organic anion transporter 3 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of OAT3 (unknown origin) | - |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2C9 (unknown origin) | - |
| Cytochrome P450 2C8 | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of CYP2C8 (unknown origin) | - |
| Solute carrier family 22 member 6 | IC50 | = | 14300.0 | nM | 4.84 | Inhibition of OAT1 (unknown origin) | - |
| Solute carrier family 22 member 11 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of OAT4 (unknown origin) | - |
| Cytochrome P450 2C19 | IC50 | = | 17500.0 | nM | 4.76 | Inhibition of CYP2C19 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00190D | ADMET | 22 |
| - | 10.1039/C6MD00190D | NON-PROTEIN TARGET | 14 |
| - | 10.1039/C6MD00190D | Rattus norvegicus | 10 |
| - | 10.1039/C6MD00190D | No relevant target | 3 |
| - | 10.1039/C6MD00190D | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C6MD00190D | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| - | 10.1039/C6MD00190D | Solute carrier organic anion transporter family member 1B1 | 1 |
| - | 10.1039/C6MD00190D | Solute carrier organic anion transporter family member 1B3 | 1 |
| - | 10.1039/C6MD00190D | Solute carrier organic anion transporter family member 2B1 | 1 |
| - | 10.1039/C6MD00190D | Cytochrome P450 1A2 | 1 |
| - | 10.1039/C6MD00190D | Cytochrome P450 2C8 | 1 |
| - | 10.1039/C6MD00190D | Cytochrome P450 2C9 | 1 |
| - | 10.1039/C6MD00190D | Cytochrome P450 2C19 | 1 |
| - | 10.1039/C6MD00190D | Cytochrome P450 3A4 | 1 |
| - | 10.1039/C6MD00190D | Solute carrier family 22 member 6 | 1 |
| - | 10.1039/C6MD00190D | Organic anion transporter 3 | 1 |
| - | 10.1039/C6MD00190D | Solute carrier family 22 member 11 | 1 |
| - | 10.1039/C6MD00190D | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| - | 10.1039/C6MD00190D | Sodium channel protein type 5 subunit alpha | 1 |
| - | 10.1039/C6MD00190D | Sodium channel protein type 9 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine