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Compound Detail

CHEMBL4474057

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O=C(O)c1cc(NS(=O)(=O)c2cc(Br)ccc2O)cc(S(F)(F)(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474057
Phase Preclinical
Structure Type MOL
InChI Key AAJCYJCNQUYQTH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

498.2
MW (Da)
5.31
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9BrF5NO5S2
MW 498.25
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.82

Activity Summary

Kd 1 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 Kd 7.19 7.19 64.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 Kd = 64.0 nM 7.19 Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged... 31724864

Literature References

PubMed DOI Target Context # Activities
31724864 10.1021/acs.jmedchem.9b01411 WD repeat-containing protein 5 1

Data from ChEMBL 36 via Core Engine