Compound Detail
CHEMBL5419357
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O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3cccc(Cl)c3Br)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5419357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFLWELXEHFKRCM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
6.86
ALogP
5
HBA
2
HBD
88.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-8 CHEMBL5475 | Kd | 4.72 | 4.72 | 19200.0 | 1 |
| Galectin-3 CHEMBL4531 | Kd | 4.56 | 4.56 | 27300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-8 | Kd | = | 19200.0 | nM | 4.72 | Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli ... | 37736168 |
| Galectin-3 | Kd | = | 27300.0 | nM | 4.56 | Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells b... | 37736168 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736168 | 10.1021/acsmedchemlett.3c00261 | Galectin-3 | 1 |
| 37736168 | 10.1021/acsmedchemlett.3c00261 | Galectin-8 | 1 |
Data from ChEMBL 36 via Core Engine