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

CHEMBL5940475

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

Basic Information

ChEMBL ID CHEMBL5940475
Phase Preclinical
Structure Type MOL
InChI Key YSQBDUMLHQLQBH-FQSKIORSSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
3.65
ALogP
6
HBA
1
HBD
106.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12F3N3O3S
MW 407.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

EC50 6 meas. best 7.09
IC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 7.58 7.54 26.0 2
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 7.09 6.945 81.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 IC50 = 26.0 nM 7.58 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Endothelial PAS domain-containing protein 1 IC50 = 32.0 nM 7.5 Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 10... -
Vascular endothelial growth factor A, long form EC50 = 81.0 nM 7.09 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 81.0 nM 7.09 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 = 81.0 nM 7.09 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -
Vascular endothelial growth factor A, long form EC50 = 160.0 nM 6.8 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 160.0 nM 6.8 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 = 160.0 nM 6.8 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -

Data from ChEMBL 36 via Core Engine