Compound Detail
CHEMBL4245231
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 | CHEMBL4245231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUMISUVGMQPPQZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.2
MW (Da)
4.30
ALogP
4
HBA
2
HBD
58.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 5.36 | 5.36 | 4380.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.19 | 4.19 | 64760.0 | 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 | = | 550.0 | nM | 6.26 | Inhibition of recombinant N-terminal GST-tagged human AKR1C3 expressed in Escher... | 29602039 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 4380.0 | nM | 5.36 | Inhibition of recombinant N-terminal GST-tagged human AKR1C2 expressed in Escher... | 29602039 |
| CWR22R | IC50 | = | 64760.0 | nM | 4.19 | Antiproliferative activity against human 22Rv1 cells after 72 hrs by sulforhodam... | 29602039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Unchecked | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Prostaglandin G/H synthase 1 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Cytochrome c oxidase subunit 2 | 2 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C3 | 1 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | Aldo-keto reductase family 1 member C2 | 1 |
| 29602039 | 10.1016/j.ejmech.2018.03.040 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine