Compound Detail
CHEMBL4109884
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CC(C)(CNC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cncc(F)c3)=CC[C@@H]12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4109884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFZXRXAYWWACEP-DASJEBLGSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
5.61
ALogP
3
HBA
2
HBD
79.3
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | IC50 | 8.44 | 8.2375 | 3.6 | 4 |
| Steroid 17-alpha-hydroxylase/17,20 lyase CHEMBL3522 | IC50 | 4.07 | 4.07 | 85500.0 | 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 | = | 3.6 | nM | 8.44 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 4.3 | nM | 8.37 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 8.0 | nM | 8.1 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Aldo-keto reductase family 1 member C3 | IC50 | = | 9.1 | nM | 8.04 | Inhibitory Activity Assay: Essentially, the enzyme activity is measured by quant... | - |
| Steroid 17-alpha-hydroxylase/17,20 lyase | IC50 | = | 85500.0 | nM | 4.07 | Inhibitory Activity Assay: The inhibition of CYP17A1 by the test compounds was e... | - |
Data from ChEMBL 36 via Core Engine