Compound Detail
CHEMBL5436074
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 | CHEMBL5436074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJWQAZTYFYCFQU-RMKNXTFCSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
3.73
ALogP
5
HBA
2
HBD
96.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 367.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 515.1 | ng.hr.mL-1 | Mus musculus |
| Cmax | 423.81 | nM | Mus musculus |
| T1/2 | 14.4 | hr | Mus musculus |
| Tmax | 0.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C4 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of recombinant AKR1C4 (unknown origin) dehydrogenase activity by meas... | 37428858 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of recombinant AKR1C2 (unknown origin) dehydrogenase activity by meas... | 37428858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37428858 | 10.1021/acs.jmedchem.3c00732 | ADMET | 10 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C1 | 2 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C3 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C2 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Aldo-keto reductase family 1 member C4 | 1 |
| 37428858 | 10.1021/acs.jmedchem.3c00732 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine