Compound Detail
CHEMBL3890138
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COc1cc(C(=O)NC[C@H](C)OC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc2ccccc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3890138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDMLUYFVFKHGIO-RXVVDRJESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
2.76
ALogP
8
HBA
1
HBD
120.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.24
Ki 1 meas. best 6.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.13 | 6.13 | 740.0 | 1 |
| Outer membrane protein MIP CHEMBL1667669 | IC50 | 5.66 | 5.655 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 580.0 | nM | 6.24 | Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide... | 27591009 |
| Unchecked | Ki | = | 740.0 | nM | 6.13 | Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... | 27591009 |
| Outer membrane protein MIP | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Mip PPIase activity in Legionella pneumophila | 27591009 |
| Outer membrane protein MIP | IC50 | = | 2238.72 | nM | 5.65 | Inhibition of Mip PPIase activity in Legionella pneumophila | 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