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

CHEMBL4167415

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
O=S(=O)(c1ccc(Oc2cncc(Cl)c2)c2c1[C@H](O)C(F)(F)C2)C(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167415
Phase Preclinical
Structure Type MOL
InChI Key BHVVNKUTBLIFBF-ZDUSSCGKSA-N
2
Targets
8
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
3.75
ALogP
5
HBA
1
HBD
76.5
PSA (Ų)
0.78
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 C15H10ClF4NO4S
MW 411.76
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

EC50 6 meas. best 7.43
IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 7.54 7.38 29.0 2
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 7.43 6.9433 37.0 3
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 7.43 7.43 37.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2239.97 ng.hr.mL-1 Mus musculus
CL 20.1 mL.min-1.kg-1 Mus musculus
CL 58.2 mL.min-1.kg-1 Mus musculus
F 101.0 % Mus musculus
T1/2 5.3 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 IC50 = 29.0 nM 7.54 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Endothelial PAS domain-containing protein 1 EC50 = 37.0 nM 7.43 Antagonist activity at HIF-2alpha in human 786-O cells assessed as reduction in ... 30289716
Vascular endothelial growth factor A, long form EC50 = 37.0 nM 7.43 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 37.0 nM 7.43 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 = 37.0 nM 7.43 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -
Endothelial PAS domain-containing protein 1 IC50 = 60.0 nM 7.22 Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 ... 30289716
Endothelial PAS domain-containing protein 1 EC50 = 65.0 nM 7.19 Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF respons... 30289716
Endothelial PAS domain-containing protein 1 EC50 = 617.0 nM 6.21 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 Endothelial PAS domain-containing protein 1 4
30289716 10.1021/acs.jmedchem.8b01196 786-0 2

Data from ChEMBL 36 via Core Engine