Compound Detail
CHEMBL1426896
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C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)O[C@@H]1C(C)(C)OC(=O)/C(C)=C\C
Basic Information
| ChEMBL ID | CHEMBL1426896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVGGCRQPGKFZDS-AKRYRNCVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
4.39
ALogP
7
HBA
0
HBD
92.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.3
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide Y receptor type 2 CHEMBL4018 | IC50 | 5.3 | 5.3 | 5058.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL4777 | IC50 | 5.23 | 5.23 | 5853.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.82 | 4.82 | 15203.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide Y receptor type 2 | IC50 | = | 5058.0 | nM | 5.3 | PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... | - |
| Neuropeptide Y receptor type 1 | IC50 | = | 5853.0 | nM | 5.23 | PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NP... | - |
| Unchecked | EC50 | = | 15203.0 | nM | 4.82 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
Data from ChEMBL 36 via Core Engine