Compound Detail
CHEMBL2012838
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Basic Information
| ChEMBL ID | CHEMBL2012838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPGDVHWVHMDFBK-IQWVOLIVSA-N |
7
Targets
7
Activities
2
Assay Types
4
PK Parameters
16
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
5.08
ALogP
4
HBA
3
HBD
70.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.57
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lethal factor CHEMBL4372 | Ki | 9.57 | 9.57 | 0.3 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 4.33 | 4.33 | 47000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2637.6 | ng.hr.mL-1 | Oryctolagus cuniculus |
| Cmax | 1300.0 | nM | Oryctolagus cuniculus |
| T1/2 | 5.3 | hr | Oryctolagus cuniculus |
| Tmax | 0.3 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lethal factor | Ki | = | 0.27 | nM | 9.57 | Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal c... | 22342144 |
| Cytochrome P450 2D6 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of CYP2D6 | 22342144 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human ERG by fluorescence polarization assay | 22342144 |
| Matrix metalloproteinase-9 | Ki | = | 11000.0 | nM | 4.96 | Inhibition of MMP-9 using OmniMMP as substrate | 22342144 |
| Macrophage metalloelastase | Ki | = | 12000.0 | nM | 4.92 | Inhibition of MMP-12 using OmniMMP as substrate | 22342144 |
| Stromelysin-1 | Ki | = | 31000.0 | nM | 4.51 | Inhibition of MMP-3 using OmniMMP as substrate | 22342144 |
| Interstitial collagenase | Ki | = | 47000.0 | nM | 4.33 | Inhibition of MMP-1 using OmniMMP as substrate | 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 | Oryctolagus cuniculus | 4 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | Plasma | 2 |
| 22342144 | 10.1016/j.bmcl.2012.01.095 | ADMET | 2 |
| 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