Compound Detail
CHEMBL4594446
DOTINURAD 🧪 Phase III
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🧪 Phase III
Basic Information
| ChEMBL ID | CHEMBL4594446 |
| Name | DOTINURAD |
| Phase | Phase III |
| Structure Type | MOL |
| InChI Key | VOFLAIHEELWYGO-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
8
PK Parameters
19
Publications
2
Known Names
3
Indications
1
Mechanisms
Molecular Properties
358.2
MW (Da)
3.09
ALogP
4
HBA
1
HBD
74.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Solute carrier family 22 member 12 inhibitor | INHIBITOR | Solute carrier family 22 member 12 | ✓ | ✓ |
Indications
Gout Hyperuricemia Renal Insufficiency
Activity Summary
IC50 7 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 7.43 | 7.43 | 37.2 | 1 |
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 7.43 | 6.6667 | 37.2 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5744.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6619.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 108550.0 | ng.hr.mL-1 | Cebus |
| Cmax | 25516.47 | nM | Rattus norvegicus |
| Cmax | 3031.83 | nM | Rattus norvegicus |
| Cmax | 6702.96 | nM | Rattus norvegicus |
| Cmax | 25516.47 | nM | Rattus norvegicus |
| F | 86.8 | % | 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 | = | 37.2 | nM | 7.43 | Inhibition of human URAT1 expressed in Xenopus laevis oocytes assessed as inhibi... | 33062187 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 37.2 | nM | 7.43 | Inhibition of ABCG2 (unknown origin) | 36335742 |
| Solute carrier family 22 member 12 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of URAT1 (unknown origin) | 39142150 |
| Unchecked | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of uricase1 (unknown origin) | 30769179 |
| Cytochrome P450 2C9 | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of CYP2C9 (unknown origin) | 33684442 |
| Solute carrier family 22 member 12 | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid upta... | 33062187 |
| ADMET | IC50 | = | 27000.0 | nM | 4.57 | Hepatotoxicity in rat liver mitochondria assessed as inhibition of mitochondrial... | 33062187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062187 | 10.1021/acsmedchemlett.0c00176 | ADMET | 10 |
| 33062187 | 10.1021/acsmedchemlett.0c00176 | Solute carrier family 22 member 12 | 4 |
| 34213340 | 10.1021/acs.jmedchem.1c00790 | ADMET | 3 |
| 33062187 | 10.1021/acsmedchemlett.0c00176 | Unchecked | 2 |
| 33684442 | 10.1016/j.bmcl.2021.127900 | ADMET | 2 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| 30769179 | 10.1016/j.ejmech.2019.01.043 | Unchecked | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 39142150 | 10.1016/j.ejmech.2024.116753 | Solute carrier family 22 member 12 | 1 |
| 36335742 | 10.1016/j.ejmech.2022.114890 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 33684442 | 10.1016/j.bmcl.2021.127900 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine