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Compound Detail

CHEMBL262766

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Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262766
Phase Preclinical
Structure Type MOL
InChI Key XPRZIORDEVHURQ-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.3
MW (Da)
4.32
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.64
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 C15H9F6N5OS
MW 421.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.24

Activity Summary

IC50 13 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 7.054 10.0 5
Jurkat
CHEMBL397
 IC50 7.77 7.77 17.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.72 6.44 190.0 2
Short transient receptor potential channel 5
CHEMBL1250411
 IC50 6.52 6.52 300.0 1
ORAI1/STIM1
CHEMBL3832645
 IC50 6.23 6.23 590.0 1
Homo sapiens
CHEMBL372
 IC50 5.76 5.76 1735.0 1
Calcium release-activated calcium channel protein 1
CHEMBL2384891
 IC50 5.55 5.55 2800.0 1
Short transient receptor potential channel 3
CHEMBL2417348
 IC50 5.38 5.38 4210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of Orai channel in phytohemagglutinin-stimulated human Jurkat E6-1 ce... 25690784
Unchecked IC50 = 10.0 nM 8.0 Inhibition of CRAC in human Jurkat T cells assessed as increase in TG-stimulated... 29776832
Jurkat IC50 = 17.0 nM 7.77 Inhibition of PHA-induced IL2 production in human Jurkat T lymphocytes 18835179
Unchecked IC50 = 75.0 nM 7.12 Inhibition of Orai-mediated calcium entry in human Jurkat E6-1 cells after 1 hr ... 25690784
Unchecked IC50 = 150.0 nM 6.82 Inhibition of CRAC channel-mediated calcium influx in human Jurkat cells 18835179
Human immunodeficiency virus 1 IC50 = 190.0 nM 6.72 Inhibition of concanavalin A (con A)-induced proliferation of human peripheral b... 10956206
Short transient receptor potential channel 5 IC50 = 300.0 nM 6.52 Inhibition of TRPC5 (unknown origin) 30943030
ORAI1/STIM1 IC50 = 590.0 nM 6.23 Inhibition of ORAI/STIM1 in thapsigargin treated rat RBL2H3 cells assessed as re... 30943030
Human immunodeficiency virus 1 IC50 = 687.0 nM 6.16 Inhibition of concanavalin A (con A)-induced proliferation of rat peripheral blo... 10956206
Homo sapiens IC50 = 1735.0 nM 5.76 Inhibition of interleukin-2 (IL-2) synthesis in human whole blood stimulated by ... 10956206
Calcium release-activated calcium channel protein 1 IC50 = 2800.0 nM 5.55 Inhibition of Orai1-mediated store operated Ca2+ entry in human MDA-MB-231 cells... 27856238
Short transient receptor potential channel 3 IC50 = 4210.0 nM 5.38 Inhibition of YFP-tagged TRPC3 (unknown origin) expressed in HEK293 cells assess... 30943030
Unchecked IC50 = 4700.0 nM 5.33 Inhibition of VOC channel-mediated calcium influx in mouse PC12-h5 cells 18835179

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 Fibroblast 7
30523084 10.1126/science.aat9446 Plasmodium berghei 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
18835179 10.1016/j.bmc.2008.09.047 Unchecked 3
10956206 10.1021/jm990615a Homo sapiens 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
27856238 10.1016/j.bmc.2016.11.007 Calcium release-activated calcium channel protein 1 2
25690784 10.1016/j.bmcl.2015.01.063 Unchecked 2
18835179 10.1016/j.bmc.2008.09.047 Mus musculus 2
10956206 10.1021/jm990615a Human immunodeficiency virus 1 2
27856238 10.1016/j.bmc.2016.11.007 Transient receptor potential cation channel subfamily M member 8 1
27856238 10.1016/j.bmc.2016.11.007 Voltage-dependent N-type calcium channel subunit alpha-1B 1
27856238 10.1016/j.bmc.2016.11.007 Unchecked 1
29776832 10.1016/j.bmc.2018.05.012 Unchecked 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
18835179 10.1016/j.bmc.2008.09.047 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine