Compound Detail
CHEMBL1313807
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Basic Information
| ChEMBL ID | CHEMBL1313807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZBVNZSCZGJTMA-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
5.60
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.45
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 | 5.45 | 5.45 | 3565.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 4.96 | 4.955 | 11100.0 | 2 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.67 | 4.67 | 21300.0 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL5511 | IC50 | 4.16 | 4.16 | 69200.0 | 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 | = | 3565.0 | nM | 5.45 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 11100.0 | nM | 4.96 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Envelope glycoprotein gp160 | IC50 | = | 21300.0 | nM | 4.67 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Dual specificity protein phosphatase 6 | IC50 | = | 69200.0 | nM | 4.16 | PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21075637 | 10.1016/j.bmc.2010.10.036 | Staphylococcus aureus | 4 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Serratia marcescens | 1 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Mycolicibacterium smegmatis | 1 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Bacillus subtilis | 1 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Escherichia coli | 1 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Pseudomonas aeruginosa | 1 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Acinetobacter baumannii | 1 |
| 21075637 | 10.1016/j.bmc.2010.10.036 | Stenotrophomonas maltophilia | 1 |
Data from ChEMBL 36 via Core Engine