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Compound Detail

CHEMBL4172344

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O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Br)c1CO)C(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4172344
Phase Preclinical
Structure Type MOL
InChI Key GREQBABHNZHCOV-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
4.52
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrClF3O4S
MW 445.64
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.06

Activity Summary

EC50 4 meas. best 6.5
IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 7.26 7.04 55.0 2
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 6.5 6.5 320.0 3
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 6.48 6.48 330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 IC50 = 55.0 nM 7.26 Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 ... 30289716
Endothelial PAS domain-containing protein 1 IC50 = 150.0 nM 6.82 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Vascular endothelial growth factor A, long form EC50 = 320.0 nM 6.5 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 320.0 nM 6.5 ELISA Assay: About 7500 of 786-0 cells in 180 μL of growth medium were seeded in... -
Vascular endothelial growth factor A, long form EC50 = 320.0 nM 6.5 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -
Endothelial PAS domain-containing protein 1 EC50 = 330.0 nM 6.48 Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons... 30289716

Literature References

PubMed DOI Target Context # Activities
30289716 10.1021/acs.jmedchem.8b01196 Endothelial PAS domain-containing protein 1 2

Data from ChEMBL 36 via Core Engine