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Compound Detail

CHEMBL3728717

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Cc1cc2c(cc1-c1cnc(OCc3c(F)cccc3F)nc1)OC(F)(F)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3728717
Phase Preclinical
Structure Type MOL
InChI Key BVBTTYJJWXEFLO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
4.63
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F4N2O3
MW 392.31
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium release-activated calcium channel protein 1
CHEMBL3721308
 IC50 6.22 6.22 600.0 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 = 600.0 nM 6.22 Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level ... -

Data from ChEMBL 36 via Core Engine