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Compound Detail

CHEMBL3098753

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Cc1cccc(NC(=O)c2cc(C)c(C)cc2C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098753
Phase Preclinical
Structure Type MOL
InChI Key DICAYJOXNVIRMY-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.96
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 C16H16N2O3
MW 284.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.28

Activity Summary

IC50 3 meas. best 5.47
Ki 2 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortilin
CHEMBL3091
 Ki 5.49 5.49 3238.0 2
Sortilin
CHEMBL3091
 IC50 5.47 5.47 3400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortilin Ki = 3238.0 nM 5.49 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin Ki = 3238.0 nM 5.49 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 3400.0 nM 5.47 Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min... 24355129
Sortilin IC50 = 3400.0 nM 5.47 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 3400.0 nM 5.47 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