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Compound Detail

CHEMBL514728

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Nc1cncc(C(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514728
Phase Preclinical
Structure Type MOL
InChI Key CAHUBNSLSZABNQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

415.3
MW (Da)
4.14
ALogP
5
HBA
2
HBD
85.8
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 C17H11F6N5O
MW 415.30
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 160.0 nM 6.8 Inhibition of PHA-induced IL2 production in human Jurkat T lymphocytes 18835179
Unchecked IC50 = 270.0 nM 6.57 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