Compound Detail
CHEMBL57819
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Basic Information
| ChEMBL ID | CHEMBL57819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLVITWPVYZJFCX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
204.2
MW (Da)
0.28
ALogP
5
HBA
1
HBD
82.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein S100-A4 CHEMBL2362976 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein S100-A4 | EC50 | = | 12000.0 | nM | 4.92 | Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3656364 | 10.1021/jm00393a040 | Staphylococcus aureus | 1 |
| 3656364 | 10.1021/jm00393a040 | Escherichia coli | 1 |
| 3656364 | 10.1021/jm00393a040 | Salmonella enterica subsp. enterica serovar Gallinarum | 1 |
| 3656364 | 10.1021/jm00393a040 | Klebsiella pneumoniae | 1 |
| 3656364 | 10.1021/jm00393a040 | Mycolicibacterium smegmatis | 1 |
| 3656364 | 10.1021/jm00393a040 | Candida albicans | 1 |
| 3656364 | 10.1021/jm00393a040 | Pseudomonas aeruginosa | 1 |
| 3656364 | 10.1021/jm00393a040 | CCRF-CEM | 1 |
| 3656364 | 10.1021/jm00393a040 | L1210 | 1 |
| 3656364 | 10.1021/jm00393a040 | B16 | 1 |
| 3656364 | 10.1021/jm00393a040 | P388 | 1 |
| 3656364 | 10.1021/jm00393a040 | Epidermoid carcinoma cell line | 1 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-4 | 1 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-3 | 1 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-2 | 1 |
| 24440480 | 10.1016/j.bmc.2013.12.064 | Protein-arginine deiminase type-1 | 1 |
Data from ChEMBL 36 via Core Engine