Compound Detail
CHEMBL1515202
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O=C(OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1515202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRPSJMLVXZRXTM-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
2.14
ALogP
11
HBA
1
HBD
155.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.87
IC50 2 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.91 | 4.91 | 12210.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.87 | 4.81 | 13484.0 | 2 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.62 | 4.62 | 23800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 12210.0 | nM | 4.91 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
| Unchecked | EC50 | = | 13484.0 | nM | 4.87 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 17739.0 | nM | 4.75 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Envelope glycoprotein gp160 | IC50 | = | 23800.0 | nM | 4.62 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
Data from ChEMBL 36 via Core Engine