Compound Detail
CHEMBL4781818
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Basic Information
| ChEMBL ID | CHEMBL4781818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNEDCBOGKQHRHD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
2.78
ALogP
5
HBA
1
HBD
98.5
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 4.08 | 4.08 | 83300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 12514.03 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 12000.0 | nM | 4.92 | Hepatotoxicity in rat liver mitochondria assessed as inhibition of mitochondrial... | 33062187 |
| Solute carrier family 22 member 12 | IC50 | = | 83300.0 | nM | 4.08 | Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid upta... | 33062187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062187 | 10.1021/acsmedchemlett.0c00176 | ADMET | 3 |
| 33062187 | 10.1021/acsmedchemlett.0c00176 | Solute carrier family 22 member 12 | 1 |
Data from ChEMBL 36 via Core Engine