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Compound Detail

CHEMBL5417825

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CS(=O)(=O)c1sc(-c2cccc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417825
Phase Preclinical
Structure Type MOL
InChI Key KVBRHUQRAWRYAI-ZDUSSCGKSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.92
ALogP
5
HBA
1
HBD
78.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F2NO3S2
MW 355.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.81

Activity Summary

IC50 3 meas. best 7.6
Kd 1 meas. best 6.09

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 7.6 7.6 25.0 1
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 Kd 6.09 6.09 820.0 1
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 5.35 5.25 4500.0 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 = 25.0 nM 7.6 Inhibition of human recombinant N-terminal His6Gb1-TEV-GEFKGL-tagged HIF-2alpha ... 37403966
Endothelial PAS domain-containing protein 1 Kd = 820.0 nM 6.09 Binding affinity to human recombinant HIF-2alpha (240 to 350 residues) 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 assessed ... 37403966
Endothelial PAS domain-containing protein 1 IC50 = 7100.0 nM 5.15 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