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Compound Detail

CHEMBL3727419

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Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3727419
Phase Preclinical
Structure Type MOL
InChI Key VQLUDVVLMTYQHA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.8
MW (Da)
5.47
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12ClF3N2O2
MW 392.76
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.40

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