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Compound Detail

CHEMBL4162398

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N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)CF)c3c2CC(F)(F)[C@H]3O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162398
Phase Preclinical
Structure Type MOL
InChI Key YSWXLTPYNSUTFS-INIZCTEOSA-N
2
Targets
6
Activities
1
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

401.3
MW (Da)
3.42
ALogP
5
HBA
1
HBD
87.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11F4NO4S
MW 401.34
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

EC50 6 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 8.05 7.4967 9.0 3
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 7.7 7.7 20.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3796.68 ng.hr.mL-1 Mus musculus
AUC 858.87 ng.hr.mL-1 Rattus norvegicus
CL 26.9 mL.min-1.kg-1 Mus musculus
CL 32.3 mL.min-1.kg-1 Mus musculus
CL 57.6 mL.min-1.kg-1 Rattus norvegicus
F 91.0 % Mus musculus
F 32.0 % Rattus norvegicus
T1/2 5.5 hr Mus musculus
T1/2 2.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 EC50 = 9.0 nM 8.05 Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons... 30289716
Endothelial PAS domain-containing protein 1 EC50 = 20.0 nM 7.7 Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in ... 30289716
Vascular endothelial growth factor A, long form EC50 = 20.0 nM 7.7 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 20.0 nM 7.7 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 = 20.0 nM 7.7 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -
Endothelial PAS domain-containing protein 1 EC50 = 182.0 nM 6.74 Antagonist activity at HIF-2alpha in human 786-O cells assessed as free plasma a... 30289716

Literature References

PubMed DOI Target Context # Activities
30289716 10.1021/acs.jmedchem.8b01196 Mus musculus 11
30289716 10.1021/acs.jmedchem.8b01196 ADMET 5
30289716 10.1021/acs.jmedchem.8b01196 Rattus norvegicus 5
30289716 10.1021/acs.jmedchem.8b01196 Endothelial PAS domain-containing protein 1 4
30289716 10.1021/acs.jmedchem.8b01196 786-0 2

Data from ChEMBL 36 via Core Engine