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Compound Detail

CHEMBL3699942

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O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3699942
Phase Preclinical
Structure Type MOL
InChI Key FCYGSKMUVGDGHQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.29
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F4N6O
MW 444.39
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.38

Activity Summary

IC50 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium release-activated calcium channel protein 1
CHEMBL2384891
 IC50 6.79 6.79 160.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium release-activated calcium channel protein 1 IC50 = 160.5 nM 6.79 Inhibition Assay: Inhibition of CRAC channels was determined following thapsigar... -

Data from ChEMBL 36 via Core Engine