Compound Detail
CHEMBL3142429
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CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL3142429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REDPJRNIRCVACW-UGMRNKNYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
682.9
MW (Da)
4.19
ALogP
7
HBA
6
HBD
174.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.07
Kd 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamine synthetase CHEMBL4612 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Escherichia coli CHEMBL354 | Kd | 5.75 | 5.75 | 1800.0 | 1 |
| Saccharopepsin CHEMBL4451 | Ki | 5.43 | 5.43 | 3740.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 5.42 | 5.42 | 3800.0 | 1 |
| Triosephosphate isomerase CHEMBL4880 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamine synthetase | Ki | = | 850.0 | nM | 6.07 | Compound was tested for binding affinity against Glutamine synthetase | 12036355 |
| Escherichia coli | Kd | = | 1800.0 | nM | 5.75 | Compound was tested for binding affinity against dihydrodipicolinate reductase | 12036355 |
| Saccharopepsin | Ki | = | 3740.0 | nM | 5.43 | Binding affinity against saccharopepsin | 12036355 |
| Cathepsin S | Ki | = | 3800.0 | nM | 5.42 | Compound was tested for binding affinity against Cathepsin | 12036355 |
| Triosephosphate isomerase | Ki | = | 15000.0 | nM | 4.82 | Binding affinity against Triosephosphate isomerase | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036355 | 10.1021/jm0200299 | Saccharopepsin | 1 |
| 12036355 | 10.1021/jm0200299 | Glutamine synthetase | 1 |
| 12036355 | 10.1021/jm0200299 | Triosephosphate isomerase | 1 |
| 12036355 | 10.1021/jm0200299 | Escherichia coli | 1 |
| 12036355 | 10.1021/jm0200299 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine