Compound Detail
CHEMBL5421354
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O=C(NS(=O)(=O)c1sccc1Cc1ccccc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5421354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBVNKYABASNBOL-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
7.04
ALogP
5
HBA
2
HBD
88.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 5.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galectin-8 CHEMBL5475 | Kd | 5.69 | 5.295 | 2060.0 | 2 |
| Galectin-3 CHEMBL4531 | Kd | 4.89 | 4.765 | 12800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galectin-8 | Kd | = | 2060.0 | nM | 5.69 | Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli ... | 37736168 |
| Galectin-8 | Kd | = | 12500.0 | nM | 4.9 | Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli ... | 37736168 |
| Galectin-3 | Kd | = | 12800.0 | nM | 4.89 | Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells b... | 37736168 |
| Galectin-3 | Kd | = | 22700.0 | nM | 4.64 | 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-8 | 6 |
| 37736168 | 10.1021/acsmedchemlett.3c00261 | Galectin-3 | 5 |
| 37736168 | 10.1021/acsmedchemlett.3c00261 | MRC5 | 3 |
| 37736168 | 10.1021/acsmedchemlett.3c00261 | Galectin-1 | 1 |
Data from ChEMBL 36 via Core Engine