Compound Detail
CHEMBL3421755
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Nc1ccn([C@@H]2O[C@H](COC(=O)CCCC[C@@H]3CCSS3)[C@@H](O)C2(F)F)c(=O)n1
Basic Information
| ChEMBL ID | CHEMBL3421755 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WUSCPZHQKVJMER-YIKOMLBNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
1.98
ALogP
10
HBA
2
HBD
116.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MRC5 CHEMBL614181 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MRC5 | IC50 | = | 5.0 | nM | 8.3 | Cytotoxicity against human MRC5 cells after 48 hrs by SRB assay | 25874330 |
| NON-PROTEIN TARGET | IC50 | = | 5.3 | nM | 8.28 | Cytotoxicity against human T24 cells after 48 hrs by SRB assay | 25874330 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25874330 | 10.1016/j.ejmech.2015.03.064 | A549 | 4 |
| 25874330 | 10.1016/j.ejmech.2015.03.064 | MRC5 | 3 |
| 25874330 | 10.1016/j.ejmech.2015.03.064 | NON-PROTEIN TARGET | 2 |
| 25874330 | 10.1016/j.ejmech.2015.03.064 | T-24 | 1 |
Data from ChEMBL 36 via Core Engine