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Compound Detail

CHEMBL4169671

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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 CHEMBL4169671
Phase Preclinical
Structure Type MOL
InChI Key GTHLUQQEKIJSME-CXAGYDPISA-N
2
Targets
8
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

EC50 5 meas. best 7.41
IC50 3 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 7.41 7.41 39.0 2
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 7.39 7.3767 41.0 3
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 7.17 7.17 67.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 EC50 = 39.0 nM 7.41 Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons... 30289716
Endothelial PAS domain-containing protein 1 EC50 = 39.0 nM 7.41 Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measure... 31282155
Endothelial PAS domain-containing protein 1 IC50 = 41.0 nM 7.39 Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 ... 30289716
Endothelial PAS domain-containing protein 1 IC50 = 41.0 nM 7.39 Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine ... 31282155
Endothelial PAS domain-containing protein 1 IC50 = 45.0 nM 7.35 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Vascular endothelial growth factor A, long form EC50 = 67.0 nM 7.17 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 67.0 nM 7.17 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 = 67.0 nM 7.17 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -

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