Compound Detail
CHEMBL1235773
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Basic Information
| ChEMBL ID | CHEMBL1235773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKXJSCXEAVZSMF-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
11
Publications
1
Known Names
Molecular Properties
461.6
MW (Da)
3.75
ALogP
8
HBA
1
HBD
83.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.3 | 6.0 | 500.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 72.44 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of Staphylococcus aureus DNA gyrase | 31276392 |
| DNA gyrase | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Escherichia coli DNA gyrase | 31276392 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 500.0 | nM | 6.3 | Displacement of [3H]dofetilide from human ERG by liquid scintillation counting | 22047689 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of DNA topoisomerase II (unknown origin) | 38171145 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiolo... | 22047689 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047689 | 10.1016/j.bmcl.2011.09.117 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA gyrase | 2 |
| 22047689 | 10.1016/j.bmcl.2011.09.117 | Unchecked | 1 |
| 22047689 | 10.1016/j.bmcl.2011.09.117 | Haemophilus influenzae | 1 |
| 22047689 | 10.1016/j.bmcl.2011.09.117 | Staphylococcus aureus | 1 |
| 22047689 | 10.1016/j.bmcl.2011.09.117 | Streptococcus pneumoniae | 1 |
| 22047689 | 10.1016/j.bmcl.2011.09.117 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Escherichia coli | 1 |
| 38171145 | 10.1016/j.ejmech.2023.116056 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine