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Compound Detail

CHEMBL4175477

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O=C(O)c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175477
Phase Preclinical
Structure Type MOL
InChI Key VJWBFHHNHSCDIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

398.7
MW (Da)
4.26
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7ClF4O5S
MW 398.72
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 4.35 4.35 44400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 IC50 = 44400.0 nM 4.35 Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 ... 30289716

Literature References

PubMed DOI Target Context # Activities
30289716 10.1021/acs.jmedchem.8b01196 Endothelial PAS domain-containing protein 1 1

Data from ChEMBL 36 via Core Engine