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Compound Detail

CHEMBL3729739

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Cn1nc(-c2ccco2)cc1-c1ccc(C(=O)Nc2ncccc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3729739
Phase Preclinical
Structure Type MOL
InChI Key JSCYXVQMMABPHZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.20
ALogP
6
HBA
1
HBD
73.0
PSA (Ų)
0.59
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 C18H13FN4O2S
MW 368.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.10

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ORAI1/STIM1
CHEMBL3832645
 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 STIM1/Orai1 in rat RBL2H3 cells assessed as inhibition of upslope ... -

Data from ChEMBL 36 via Core Engine