Compound Detail
CHEMBL1555218
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COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OCCOc1ccccc1C
Basic Information
| ChEMBL ID | CHEMBL1555218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRBWAAWLOYDEEE-XYSCVJGBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
3.08
ALogP
9
HBA
1
HBD
130.7
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.46 | 5.46 | 3506.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.54 | 4.54 | 28510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 3506.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Envelope glycoprotein gp160 | IC50 | = | 13700.0 | nM | 4.86 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Unchecked | IC50 | = | 28510.0 | nM | 4.54 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
Data from ChEMBL 36 via Core Engine