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Compound Detail

CHEMBL4170809

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CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@@H](F)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170809
Phase Preclinical
Structure Type MOL
InChI Key GTHLUQQEKIJSME-SUMWQHHRSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.82
ALogP
5
HBA
1
HBD
87.4
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F2NO4S
MW 365.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

IC50 3 meas. best 6.47
EC50 2 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 6.47 6.4633 340.0 3
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 6.31 6.31 490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 IC50 = 340.0 nM 6.47 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Endothelial PAS domain-containing protein 1 IC50 = 350.0 nM 6.46 Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 ... 30289716
Endothelial PAS domain-containing protein 1 IC50 = 350.0 nM 6.46 Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine ... 31282155
Endothelial PAS domain-containing protein 1 EC50 = 490.0 nM 6.31 Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons... 30289716
Endothelial PAS domain-containing protein 1 EC50 = 490.0 nM 6.31 Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measure... 31282155

Literature References

PubMed DOI Target Context # Activities
31282155 10.1021/acs.jmedchem.9b00719 UDP-glucuronosyltransferase 2B17 4
30289716 10.1021/acs.jmedchem.8b01196 Endothelial PAS domain-containing protein 1 2
31282155 10.1021/acs.jmedchem.9b00719 Endothelial PAS domain-containing protein 1 2

Data from ChEMBL 36 via Core Engine