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Compound Detail

CHEMBL1767230

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CN(C)c1ccc(/C=C/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1767230
Phase Preclinical
Structure Type MOL
InChI Key MRENGLSMUUCWKQ-QHKWOANTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.96
ALogP
4
HBA
0
HBD
63.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O3
MW 322.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.74

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.0 nM 8.4 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461

Literature References

PubMed DOI Target Context # Activities
21417461 10.1021/jm101404k Unchecked 1

Data from ChEMBL 36 via Core Engine