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Compound Detail

CHEMBL5404562

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CS(=O)(=O)c1sc(Oc2cc(F)cc(F)c2)c2c1[C@H](O)C(F)(F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404562
Phase Preclinical
Structure Type MOL
InChI Key PCJSWXIBXCRFJH-NSHDSACASA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.45
ALogP
5
HBA
1
HBD
63.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10F4O4S2
MW 382.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 6.92
Kd 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1
CHEMBL3885518
 IC50 6.92 6.92 120.0 1
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 Kd 6.06 6.06 880.0 1
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 5.62 5.485 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1 IC50 = 120.0 nM 6.92 Inhibition of human recombinant N-terminal His6Gb1-TEV-GEFKGL-tagged HIF-2alpha ... 37403966
Endothelial PAS domain-containing protein 1 Kd = 880.0 nM 6.06 Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed ... 37403966
Endothelial PAS domain-containing protein 1 IC50 = 2400.0 nM 5.62 Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed ... 37403966
Endothelial PAS domain-containing protein 1 IC50 = 4500.0 nM 5.35 Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfect... 37403966

Literature References

PubMed DOI Target Context # Activities
37403966 10.1021/acs.jmedchem.3c00332 Endothelial PAS domain-containing protein 1 3
37403966 10.1021/acs.jmedchem.3c00332 Aryl hydrocarbon receptor nuclear translocator/Endothelial PAS domain-containing protein 1 1

Data from ChEMBL 36 via Core Engine