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

CHEMBL5742822

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(OCc1ccc(C(F)(F)F)cc1F)N1CCC2(CC1)CN(C(=O)C1CCc3[nH]nnc3C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5742822
Phase Preclinical
Structure Type MOL
InChI Key ZVAPUQBYQNLXGP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

495.5
MW (Da)
3.33
ALogP
5
HBA
1
HBD
91.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F4N5O3
MW 495.48
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ataxin-2
CHEMBL1795085
 IC50 9.0 9.0 1.0 1
Autotaxin
CHEMBL3691
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Autotaxin IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -
Ataxin-2 IC50 = 1.0 nM 9.0 Enzyme Inhibition Assay: ATX inhibition was measured by a fluorescence quenching... -

Data from ChEMBL 36 via Core Engine