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Compound Detail

CHEMBL3098759

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O=C(O)c1cc(Br)ccc1C(=O)Nc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098759
Phase Preclinical
Structure Type MOL
InChI Key JZIRRIPVKIVFAH-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.1
MW (Da)
2.79
ALogP
3
HBA
2
HBD
79.3
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9BrN2O3
MW 321.13
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 5.44
Ki 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortilin
CHEMBL3091
 Ki 5.46 5.46 3429.0 2
Sortilin
CHEMBL3091
 IC50 5.44 5.44 3600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortilin Ki = 3429.0 nM 5.46 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin Ki = 3429.0 nM 5.46 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 3600.0 nM 5.44 Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min... 24355129
Sortilin IC50 = 3600.0 nM 5.44 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 3600.0 nM 5.44 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