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

CHEMBL3699940

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
O=C(Cn1nnc2ccccc21)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3699940
Phase Preclinical
Structure Type MOL
InChI Key APTPBHDTLDJGDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.15
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F3N6O
MW 426.40
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.27

Activity Summary

IC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcium release-activated calcium channel protein 1
CHEMBL2384891
 IC50 7.41 7.41 39.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcium release-activated calcium channel protein 1 IC50 = 39.17 nM 7.41 Inhibition Assay: Inhibition of CRAC channels was determined following thapsigar... -

Data from ChEMBL 36 via Core Engine