Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4165848

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165848
Phase Preclinical
Structure Type MOL
InChI Key MXUSGDMIHGLCNC-HNNXBMFYSA-N
2
Targets
7
Activities
2
Assay Types
9
PK Parameters
5
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
3.71
ALogP
5
HBA
1
HBD
87.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C17H10F5NO4S
MW 419.33
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.00

Activity Summary

EC50 6 meas. best 8.22
IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 8.22 7.5667 6.0 3
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 8.1 8.1 8.0 1
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 7.89 7.89 13.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 3061.11 ng.hr.mL-1 Mus musculus
AUC 163.54 ng.hr.mL-1 Rattus norvegicus
CL 32.2 mL.min-1.kg-1 Mus musculus
CL 34.3 mL.min-1.kg-1 Mus musculus
CL 57.7 mL.min-1.kg-1 Rattus norvegicus
F 67.0 % Mus musculus
F 6.0 % Rattus norvegicus
T1/2 7.3 hr Mus musculus
T1/2 5.4 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 = 6.0 nM 8.22 Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons... 30289716
Endothelial PAS domain-containing protein 1 IC50 = 8.0 nM 8.1 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Vascular endothelial growth factor A, long form EC50 = 13.0 nM 7.89 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 13.0 nM 7.89 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 = 13.0 nM 7.89 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -
Endothelial PAS domain-containing protein 1 EC50 = 14.0 nM 7.85 Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in ... 30289716
Endothelial PAS domain-containing protein 1 EC50 = 233.0 nM 6.63 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