Compound Detail
CHEMBL1468954
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1468954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUZPBTZDKHZAQZ-UHFFFAOYSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
252.1
MW (Da)
1.63
ALogP
3
HBA
1
HBD
60.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.35
EC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein RecA CHEMBL1741171 | EC50 | 5.52 | 5.52 | 2990.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.35 | 4.955 | 4477.0 | 4 |
| Unchecked CHEMBL612545 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
| Mitochondrial peptide methionine sulfoxide reductase CHEMBL2007622 | EC50 | 4.21 | 4.21 | 61877.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein RecA | EC50 | = | 2990.0 | nM | 5.52 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Unchecked | IC50 | = | 4477.0 | nM | 5.35 | PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... | - |
| Unchecked | IC50 | = | 6649.0 | nM | 5.18 | PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... | - |
| Unchecked | EC50 | = | 9000.0 | nM | 5.05 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | IC50 | = | 20103.0 | nM | 4.7 | PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... | - |
| Unchecked | IC50 | = | 25410.0 | nM | 4.59 | PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... | - |
| Mitochondrial peptide methionine sulfoxide reductase | EC50 | = | 61877.0 | nM | 4.21 | PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Staphylococcus aureus | 8 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Staphylococcus epidermidis | 4 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Pseudomonas aeruginosa | 4 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Staphylococcus simulans | 4 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Escherichia coli | 4 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Klebsiella pneumoniae | 1 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Proteus mirabilis | 1 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Enterococcus faecalis | 1 |
| 30006155 | 10.1016/j.ejmech.2018.06.050 | Erythrocyte | 1 |
Data from ChEMBL 36 via Core Engine