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Compound Detail

CHEMBL3732450

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Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2ncc(Cl)cc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3732450
Phase Preclinical
Structure Type MOL
InChI Key WYBQSBONLOWMSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.9
MW (Da)
5.39
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.47
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 C20H13ClF2N4OS
MW 430.87
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.99

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