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Compound Detail

CHEMBL5075355

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COc1ccc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075355
Phase Preclinical
Structure Type MOL
InChI Key XYXBLSVUSLITBZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
4.58
ALogP
6
HBA
1
HBD
98.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F3NO6S2
MW 487.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 Inhibition of B0AT1 (unknown origin) by radiolabled uptake assay 34718128

Literature References

PubMed DOI Target Context # Activities
34718128 10.1016/j.bmcl.2021.128421 Unchecked 1

Data from ChEMBL 36 via Core Engine