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Compound Detail

CHEMBL3098769

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Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3098769
Phase Preclinical
Structure Type MOL
InChI Key YPJLUCAXHFPZJD-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.40
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO5
MW 319.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.22

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sortilin
CHEMBL3091
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sortilin IC50 = 4000.0 nM 5.4 Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min... 24355129

Literature References

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

Data from ChEMBL 36 via Core Engine