Compound Detail
CHEMBL4110768
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C[C@]12CC[C@@H]3c4ccc(C(=O)NCCC(=O)O)cc4CC[C@H]3[C@@H]1CC=C2c1cncnc1
Basic Information
| ChEMBL ID | CHEMBL4110768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SAMNIQXKSSZGET-STLQEOKTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.23
ALogP
4
HBA
2
HBD
92.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 7.53 | 7.475 | 29.7 | 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 | = | 29.7 | nM | 7.53 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 37.6 | nM | 7.42 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
Data from ChEMBL 36 via Core Engine