Compound Detail
CHEMBL2373711
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C=C1C(=O)[C@@]23C[C@@H]4[C@@H]5[C@@]6(C)CCC[C@@]57[C@@H]2[C@@H](O)[C@@H]1C[C@H]3[C@H]7N4C6
Basic Information
| ChEMBL ID | CHEMBL2373711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQGXURCEEPKCOB-RSBWJFKOSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
2.00
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
EC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.54 | 5.28 | 2850.0 | 3 |
| Nuclear receptor coactivator 1 CHEMBL1615387 | IC50 | 5.43 | 5.43 | 3715.0 | 1 |
| Nuclear receptor coactivator 3 CHEMBL1615382 | IC50 | 5.36 | 5.36 | 4389.0 | 1 |
| Tegument protein VP16 CHEMBL4218 | IC50 | 5.09 | 5.09 | 8052.0 | 1 |
| Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622 | EC50 | 4.8 | 4.8 | 15779.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2890.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... | - |
| Unchecked | IC50 | = | 2850.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... | - |
| Nuclear receptor coactivator 1 | IC50 | = | 3715.0 | nM | 5.43 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Nuclear receptor coactivator 3 | IC50 | = | 4389.0 | nM | 5.36 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... | - |
| Tegument protein VP16 | IC50 | = | 8052.0 | nM | 5.09 | PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivat... | - |
| Mitochondrial peptide methionine sulfoxide reductase | EC50 | = | 15779.0 | nM | 4.8 | PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... | - |
| Unchecked | IC50 | = | 17300.0 | nM | 4.76 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... | - |
Data from ChEMBL 36 via Core Engine