Compound Detail
CHEMBL3911322
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O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL3911322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFNFKRXELHVVFX-FQEVSTJZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
2.85
ALogP
7
HBA
0
HBD
119.7
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.32
Ki 2 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.34 | 6.34 | 457.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Outer membrane protein MIP CHEMBL1667669 | IC50 | 5.1 | 5.1 | 7900.0 | 2 |
| Mus musculus CHEMBL375 | IC50 | 4.32 | 4.32 | 48200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 460.0 | nM | 6.34 | Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... | 27591009 |
| Unchecked | Ki | = | 457.09 | nM | 6.34 | Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... | 27591009 |
| Unchecked | IC50 | = | 480.0 | nM | 6.32 | Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide... | 27591009 |
| Outer membrane protein MIP | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of Mip PPIase activity in Legionella pneumophila | 27591009 |
| Outer membrane protein MIP | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of Mip PPIase activity in Legionella pneumophila | 27591009 |
| Mus musculus | IC50 | = | 48200.0 | nM | 4.32 | Cytotoxicity against mouse J774.1 cells assessed as decrease in cell viability a... | 27591009 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27591009 | 10.1016/j.bmc.2016.08.025 | Unchecked | 5 |
| 27591009 | 10.1016/j.bmc.2016.08.025 | Outer membrane protein MIP | 2 |
| 27591009 | 10.1016/j.bmc.2016.08.025 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine