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Compound Detail

CHEMBL3733237

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CC(C)n1nc(C(F)(F)F)cc1-c1cnc(NC(=O)c2ccccc2Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3733237
Phase Preclinical
Structure Type MOL
InChI Key BTEBBJDACLZGME-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.8
MW (Da)
5.51
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.61
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 C17H14ClF3N4OS
MW 414.84
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.06

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