Compound Detail
CHEMBL1205178
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O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
Basic Information
| ChEMBL ID | CHEMBL1205178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIVZUHBWXRGVOG-UHFFFAOYSA-N |
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
785.7
MW (Da)
9.63
ALogP
4
HBA
2
HBD
87.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.29
Kd 2 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.29 | 5.895 | 51.0 | 2 |
| Flavin reductase (NADPH) CHEMBL5019 | Kd | 5.87 | 5.87 | 1349.0 | 2 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3559642 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 51.0 | nM | 7.29 | Inhibition of VGLUT in rat synaptic vesicles assessed as [3H]glutamate uptake pr... | 20708942 |
| Flavin reductase (NADPH) | Kd | = | 1360.0 | nM | 5.87 | Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLV... | 34957824 |
| Flavin reductase (NADPH) | Kd | = | 1348.96 | nM | 5.87 | Binding affinity to human N-terminal His6-tagged and thrombin cleavage fused BLV... | 34957824 |
| Phospho-N-acetylmuramoyl-pentapeptide-transferase | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of recombinant MraY overexpressed in Escherichia coli membranes by co... | 25127465 |
| Unchecked | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of bacterial MraY | 27021004 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25127465 | 10.1016/j.bmc.2014.07.035 | Unchecked | 5 |
| 34957824 | 10.1021/acs.jmedchem.1c01664 | Flavin reductase (NADPH) | 5 |
| 25127465 | 10.1016/j.bmc.2014.07.035 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 2 |
| 20708942 | 10.1016/j.bmc.2010.06.069 | Unchecked | 1 |
| 31879180 | 10.1016/j.bmc.2019.115249 | Poly(ADP-ribose) glycohydrolase | 1 |
| 27021004 | 10.1016/j.bmc.2016.03.018 | Phospho-N-acetylmuramoyl-pentapeptide-transferase | 1 |
| 27021004 | 10.1016/j.bmc.2016.03.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine