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

CHEMBL3098766

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
COc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098766
Phase Preclinical
Structure Type MOL
InChI Key CVAINIUYHKSLAC-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
3.06
ALogP
4
HBA
2
HBD
88.5
PSA (Ų)
0.89
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 C15H11F3N2O4
MW 340.26
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 5.89
Ki 2 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortilin
CHEMBL3091
 Ki 5.91 5.53 1238.0 2
Sortilin
CHEMBL3091
 IC50 5.89 5.6333 1300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortilin Ki = 1238.0 nM 5.91 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 1300.0 nM 5.89 Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min... 24355129
Sortilin IC50 = 1300.0 nM 5.89 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin Ki = 7143.0 nM 5.15 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 7500.0 nM 5.12 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -

Literature References

PubMed DOI Target Context # Activities
24355129 10.1016/j.bmcl.2013.11.046 Sortilin 1

Data from ChEMBL 36 via Core Engine