Compound Detail
CHEMBL3899080
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C[C@@H](CNC(=O)c1cccnc1)OC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3899080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNMKHOCCDNRNAJ-PXNSSMCTSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.13
ALogP
6
HBA
1
HBD
105.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.5
Ki 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.59 | 6.585 | 257.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| Outer membrane protein MIP CHEMBL1667669 | IC50 | 5.46 | 5.46 | 3467.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 257.04 | nM | 6.59 | Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... | 27591009 |
| Unchecked | Ki | = | 260.0 | nM | 6.58 | Tight binding inhibition of Mip PPIase activity in Burkholderia pseudomallei inc... | 27591009 |
| Unchecked | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Mip PPIase activity in Burkholderia pseudomallei using succinamide... | 27591009 |
| Outer membrane protein MIP | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Mip PPIase activity in Legionella pneumophila | 27591009 |
| Outer membrane protein MIP | IC50 | = | 3467.37 | nM | 5.46 | 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 | ADMET | 2 |
| 27591009 | 10.1016/j.bmc.2016.08.025 | Mus musculus | 1 |
| 27591009 | 10.1016/j.bmc.2016.08.025 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine