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Compound Detail

CHEMBL456853

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Cc1ccc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456853
Phase Preclinical
Structure Type MOL
InChI Key OSCJPLSGPLJBKS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

414.3
MW (Da)
4.87
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.62
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 C18H12F6N4O
MW 414.31
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

IC50 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 7.03 7.03 94.0 1
Unchecked
CHEMBL612545
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 94.0 nM 7.03 Inhibition of PHA-induced IL2 production in human Jurkat T lymphocytes 18835179
Unchecked IC50 = 220.0 nM 6.66 Inhibition of CRAC channel-mediated calcium influx in human Jurkat 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