Compound Detail
CHEMBL1256813
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[N-]=[N+]=Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL1256813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | POHHFIIXXRDDJW-STQMWFEESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
0.42
ALogP
8
HBA
5
HBD
224.7
PSA (Ų)
0.11
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein GrpE CHEMBL1293284 | IC50 | 6.08 | 5.935 | 837.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein GrpE | IC50 | = | 837.09 | nM | 6.08 | PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assa... | - |
| Protein GrpE | IC50 | = | 1624.86 | nM | 5.79 | PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852084 | 10.1016/j.bmcl.2019.02.028 | GroEL/GroES | 2 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine