Compound Detail
CHEMBL1540717
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CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1
Basic Information
| ChEMBL ID | CHEMBL1540717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXXJBYQKJRJLNP-BVGPSFMHSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.86
ALogP
8
HBA
0
HBD
105.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 CHEMBL2095161 | EC50 | 5.33 | 5.33 | 4657.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 CHEMBL2095162 | EC50 | 5.18 | 5.18 | 6649.0 | 1 |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 CHEMBL2095163 | EC50 | 5.06 | 5.06 | 8713.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.73 | 4.695 | 18750.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 | EC50 | = | 4657.0 | nM | 5.33 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 | EC50 | = | 6649.0 | nM | 5.18 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
| Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 | EC50 | = | 8713.0 | nM | 5.06 | PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... | - |
| Unchecked | EC50 | = | 18750.0 | nM | 4.73 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 22058.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Data from ChEMBL 36 via Core Engine