Compound Detail
CHEMBL3623737
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 | CHEMBL3623737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RBZKHEAQINDUAJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
5.79
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.69
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | IC50 | 4.7 | 4.7 | 20000.0 | 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 | = | 35.0 | nM | 7.46 | Inhibition of recombinant AKR1C3 (unknown origin) using S-tetralol as substrate | 26372652 |
| Aldo-keto reductase family 1 member C2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate | 26372652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Prostaglandin G/H synthase 1 | 2 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Acid-sensing ion channel 5 | 2 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Prostaglandin G/H synthase 2 | 2 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Aldo-keto reductase family 1 member C3 | 1 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Aldo-keto reductase family 1 member C2 | 1 |
| 26372652 | 10.1016/j.bmcl.2015.09.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine