Compound Detail
CHEMBL4111336
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
C[C@]12CC[C@@H]3c4ccc(C(=O)NCCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncc(F)c1
Basic Information
| ChEMBL ID | CHEMBL4111336 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYYLHWRATOBVKG-XVTSZCMISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
5.36
ALogP
3
HBA
2
HBD
79.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 8.17 | 8.12 | 6.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 | IC50 | = | 6.8 | nM | 8.17 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 8.5 | nM | 8.07 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
Data from ChEMBL 36 via Core Engine