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Compound Detail

CHEMBL3727719

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Cc1cc(C(F)(F)F)nn1-c1ccc(NCc2c(F)cncc2F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3727719
Phase Preclinical
Structure Type MOL
InChI Key LJGOMWPSOZEKFN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.3
MW (Da)
3.88
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.71
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 C16H12F5N5
MW 369.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ORAI1/STIM1
CHEMBL3832644
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ORAI1/STIM1 IC50 = 600.0 nM 6.22 Inhibition of human Orai1/STIM1 expressed in HEK293 cells assessed as intracellu... -

Data from ChEMBL 36 via Core Engine