Compound Detail
CHEMBL5561484
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 | CHEMBL5561484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPTQRQPIWFBHFV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
318.3
MW (Da)
5.07
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.93 | 4.93 | 11810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli B... | 38364714 |
| CWR22R | IC50 | = | 11810.0 | nM | 4.93 | Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by SRB... | 38364714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38364714 | 10.1016/j.ejmech.2024.116193 | No relevant target | 2 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | MRC5 | 2 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Aldo-keto reductase family 1 member C3 | 1 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Aldo-keto reductase family 1 member C2 | 1 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | Unchecked | 1 |
| 38364714 | 10.1016/j.ejmech.2024.116193 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine