Compound Detail
CHEMBL4740995
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 | CHEMBL4740995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJNASESSRLKUIE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
2.53
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 3 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 22 member 12 CHEMBL6120 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.23 | 4.23 | 59000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 10750.87 | nM | 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 | = | 19200.0 | nM | 4.72 | Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid upta... | 33062187 |
| Cytochrome P450 2C9 | IC50 | = | 57000.0 | nM | 4.24 | Inhibition of CYP2C9 (unknown origin) | 33062187 |
| ADMET | IC50 | = | 59000.0 | nM | 4.23 | Hepatotoxicity in rat liver mitochondria assessed as inhibition of mitochondrial... | 33062187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33062187 | 10.1021/acsmedchemlett.0c00176 | Solute carrier family 22 member 12 | 3 |
| 33062187 | 10.1021/acsmedchemlett.0c00176 | ADMET | 3 |
| 33062187 | 10.1021/acsmedchemlett.0c00176 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine