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Compound Detail

CHEMBL3098744

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Cc1cccc(NC(=O)c2ccc(C(C)C)cc2C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098744
Phase Preclinical
Structure Type MOL
InChI Key KVTVWSRXECDHQR-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.3
MW (Da)
3.46
ALogP
3
HBA
2
HBD
79.3
PSA (Ų)
0.91
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 C17H18N2O3
MW 298.34
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.28

Activity Summary

IC50 3 meas. best 6.7
Ki 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortilin
CHEMBL3091
 Ki 6.72 6.35 190.0 2
Sortilin
CHEMBL3091
 IC50 6.7 6.2067 200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortilin Ki = 190.0 nM 6.72 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 200.0 nM 6.7 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin Ki = 1048.0 nM 5.98 hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40... -
Sortilin IC50 = 1100.0 nM 5.96 Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min... 24355129
Sortilin IC50 = 1100.0 nM 5.96 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