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Compound Detail

CHEMBL459002

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O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cncc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL459002
Phase Preclinical
Structure Type MOL
InChI Key XJNMTHRIVUYNBI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
4.70
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.63
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 C17H9F7N4O
MW 418.27
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

IC50 2 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 18.0 nM 7.75 Inhibition of PHA-induced IL2 production in human Jurkat T lymphocytes 18835179
Unchecked IC50 = 77.0 nM 7.11 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