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Compound Detail

CHEMBL3729551

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Cc1cc2cnn(C)c2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3729551
Phase Preclinical
Structure Type MOL
InChI Key ZNPKKPWHPIOPCQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
5.00
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16FN3OS
MW 365.43
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.86

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 recombinant human STIM1/Orai1 expressed in HEK293 cells assessed a... -

Data from ChEMBL 36 via Core Engine