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Compound Detail

CHEMBL485208

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Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL485208
Phase Preclinical
Structure Type MOL
InChI Key IAENIESYKGMJLP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

432.2
MW (Da)
4.07
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrF3N5OS
MW 432.23
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.31

Activity Summary

IC50 3 meas. best 8.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 8.23 8.23 5.9 1
Unchecked
CHEMBL612545
 IC50 7.04 6.31 92.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 5.9 nM 8.23 Inhibition of PHA-induced IL2 production in human Jurkat T lymphocytes 18835179
Unchecked IC50 = 92.0 nM 7.04 Inhibition of CRAC channel-mediated calcium influx in human Jurkat cells 18835179
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of VOC channel-mediated calcium influx in mouse PC12-h5 cells 18835179

Literature References

PubMed DOI Target Context # Activities
18835179 10.1016/j.bmc.2008.09.047 Unchecked 3
18835179 10.1016/j.bmc.2008.09.047 Jurkat 1
18835179 10.1016/j.bmc.2008.09.047 Mus musculus 1
18835179 10.1016/j.bmc.2008.09.047 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine