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Compound Detail

CHEMBL3098765

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Cc1nccc(NC(=O)c2ccc(Br)cc2C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098765
Phase Preclinical
Structure Type MOL
InChI Key XPTZYUYHLHWETQ-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.1
MW (Da)
2.50
ALogP
4
HBA
2
HBD
92.2
PSA (Ų)
0.90
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 C13H10BrN3O3
MW 336.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 6.31
Ki 2 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortilin
CHEMBL3091
 Ki 6.33 6.24 467.0 2
Sortilin
CHEMBL3091
 IC50 6.31 6.2467 490.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortilin Ki = 467.0 nM 6.33 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 490.0 nM 6.31 Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min... 24355129
Sortilin IC50 = 490.0 nM 6.31 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin Ki = 714.0 nM 6.15 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 750.0 nM 6.12 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