Compound Detail
CHEMBL1301994
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Basic Information
| ChEMBL ID | CHEMBL1301994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTISSJDFSDDEBK-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
5.18
ALogP
7
HBA
2
HBD
99.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.14
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.54 | 5.54 | 2878.0 | 1 |
| Neuropeptide Y receptor type 1 CHEMBL4777 | EC50 | 5.14 | 5.14 | 7164.0 | 1 |
| Neuropeptide Y receptor type 2 CHEMBL4018 | EC50 | 5.1 | 5.1 | 7964.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.93 | 4.93 | 11721.8 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.53 | 4.53 | 29860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 2878.0 | nM | 5.54 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists ... | - |
| Neuropeptide Y receptor type 1 | EC50 | = | 7164.0 | nM | 5.14 | PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput sc... | - |
| Neuropeptide Y receptor type 2 | EC50 | = | 7964.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-... | - |
| Estrogen receptor | IC50 | = | 11721.75 | nM | 4.93 | PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... | - |
| Unchecked | EC50 | = | 29860.0 | nM | 4.53 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
Data from ChEMBL 36 via Core Engine