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Compound Detail

CHEMBL5398227

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CS(=O)(=O)c1sc(-c2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398227
Phase Preclinical
Structure Type MOL
InChI Key XZLDMUNIMNCFCN-AWEZNQCLSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.44
ALogP
5
HBA
1
HBD
78.2
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12F3NO3S2
MW 387.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

IC50 3 meas. best 8.22
Kd 1 meas. best 6.85

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 8.22 8.22 6.0 1
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 Kd 6.85 6.85 140.0 1
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 6.47 6.31 340.0 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 = 6.0 nM 8.22 Inhibition of human recombinant N-terminal His6Gb1-TEV-GEFKGL-tagged HIF-2alpha ... 37403966
Endothelial PAS domain-containing protein 1 Kd = 140.0 nM 6.85 Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) assessed ... 37403966
Endothelial PAS domain-containing protein 1 IC50 = 340.0 nM 6.47 Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells transfect... 37403966
Endothelial PAS domain-containing protein 1 IC50 = 710.0 nM 6.15 Inhibition of HIF-2alpha transcriptional activity in human 786-0 cells assessed ... 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