Compound Detail
CHEMBL2012837
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Basic Information
| ChEMBL ID | CHEMBL2012837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWFIZJRPXRHSEA-BPGUCPLFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
4.75
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.28
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 1.0 | nM | 9.0 | Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal c... | 22342144 |
| Cytochrome P450 2D6 | IC50 | = | 340.0 | nM | 6.47 | Inhibition of CYP2D6 | 22342144 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human ERG by fluorescence polarization assay | 22342144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Rattus norvegicus | 4 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | ADMET | 2 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Plasma | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Liver microsomes | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | No relevant target | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Cytochrome P450 2D6 | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Matrix metalloproteinase-14 | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Macrophage metalloelastase | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Matrix metalloproteinase-9 | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Stromelysin-1 | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Interstitial collagenase | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | RAW264.7 | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Lethal factor | 1 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine