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Compound Detail

CHEMBL5412583

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O=C(NS(=O)(=O)c1ccccn1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412583
Phase Preclinical
Structure Type MOL
InChI Key QHRRBLRUHWIRED-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.3
MW (Da)
4.78
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13Cl2N3O4S
MW 462.31
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.27

Activity Summary

Kd 2 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galectin-8
CHEMBL5475
 Kd 4.38 4.38 41800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galectin-8 Kd = 41800.0 nM 4.38 Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli ... 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