Compound Detail
CHEMBL1485064
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COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)/C(=C\Nc3ccccc3C(=O)O)c3ccccc3C2=O)c1
Basic Information
| ChEMBL ID | CHEMBL1485064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJJZKRCYYUNNFG-MOHJPFBDSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
4.83
ALogP
7
HBA
3
HBD
142.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.88
EC50 2 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.87 | 4.87 | 13411.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.71 | 4.71 | 19570.0 | 1 |
| Neuropeptide Y receptor type 2 CHEMBL4018 | EC50 | 4.7 | 4.7 | 20135.0 | 1 |
| Aminopeptidase N CHEMBL4117 | IC50 | 4.52 | 4.52 | 30400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Envelope glycoprotein gp160 | IC50 | = | 13100.0 | nM | 4.88 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| HEK293 | EC50 | = | 13411.0 | nM | 4.87 | PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for potentiators or agonists ... | - |
| Unchecked | IC50 | = | 19570.0 | nM | 4.71 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
| Neuropeptide Y receptor type 2 | EC50 | = | 20135.0 | nM | 4.7 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high-throughput dose response as... | - |
| Aminopeptidase N | IC50 | = | 30400.0 | nM | 4.52 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
Data from ChEMBL 36 via Core Engine