Compound Detail
CHEMBL4113965
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CN(CCC(=O)O)C(=O)c1ccc2c(c1)CC[C@H]1[C@@H]3[C@H](O)C=C(c4cncc(F)c4)[C@@]3(C)CC[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4113965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUJGRTKZCHYKHB-IKSCGRQDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
4.29
ALogP
4
HBA
2
HBD
90.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.62 | 7.535 | 24.2 | 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 | = | 24.2 | nM | 7.62 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 35.3 | nM | 7.45 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
Data from ChEMBL 36 via Core Engine