Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3727896

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(F)ccc1CNc1ccc(-c2nc3c(cc2Cl)OCCO3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3727896
Phase Preclinical
Structure Type MOL
InChI Key TYLYZQCUXXHCHC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

385.8
MW (Da)
4.63
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.71
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 C20H17ClFN3O2
MW 385.83
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.53

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