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Compound Detail

CHEMBL4126715

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O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126715
Phase Preclinical
Structure Type MOL
InChI Key JRXLVUMFJASLDR-PXYYCUNGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
1.63
ALogP
5
HBA
5
HBD
127.1
PSA (Ų)
0.40
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 C18H17NO6
MW 343.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.56

Activity Summary

IC50 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.06 4.06 87800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 87800.0 nM 4.06 Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs b... 29706525

Literature References

PubMed DOI Target Context # Activities
29706525 10.1016/j.bmc.2018.04.044 Amyloid-beta precursor protein 3
35777270 10.1016/j.bmc.2022.116896 UDP-galactopyranose mutase 2

Data from ChEMBL 36 via Core Engine