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Compound Detail

CHEMBL4453227

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CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)[C@@H]2F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453227
Phase Preclinical
Structure Type MOL
InChI Key VHWGCWVDVWACAH-CVEARBPZSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.3
MW (Da)
3.59
ALogP
5
HBA
1
HBD
87.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
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 -0.85

Activity Summary

EC50 4 meas. best 8.4
IC50 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 EC50 8.4 8.4 4.0 1
Vascular endothelial growth factor A, long form
CHEMBL1783
 EC50 8.21 8.21 6.2 3
Endothelial PAS domain-containing protein 1
CHEMBL1744522
 IC50 8.05 8.05 9.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelial PAS domain-containing protein 1 EC50 = 4.0 nM 8.4 Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measure... 31282155
Vascular endothelial growth factor A, long form EC50 = 6.2 nM 8.21 ELISA Assay: Four hours later, serial dilutions of 10× compound stocks were made... -
Vascular endothelial growth factor A, long form EC50 = 6.2 nM 8.21 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 = 6.2 nM 8.21 ELISA Assay: VEGF: Four hours later, serial dilutions of 10x compound stocks wer... -
Endothelial PAS domain-containing protein 1 IC50 = 9.0 nM 8.05 Inhibition of N-(3-Chlorophenyl-4,6-t2)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine ... 31282155

Literature References

PubMed DOI Target Context # Activities
31282155 10.1021/acs.jmedchem.9b00719 UDP-glucuronosyltransferase 2B17 4
31282155 10.1021/acs.jmedchem.9b00719 Endothelial PAS domain-containing protein 1 2

Data from ChEMBL 36 via Core Engine