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Compound Detail

CHEMBL258632

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COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258632
Phase Preclinical
Structure Type MOL
InChI Key CPOCVIRWKYNKLB-JMQWPVDRSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
5.55
ALogP
8
HBA
2
HBD
119.9
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N3O6
MW 485.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.06 6.055 870.0 2
Microtubule-associated protein tau
CHEMBL1293224
 IC50 5.3 5.3 5000.0 1
Unchecked
CHEMBL612545
 IC50 5.09 4.765 8100.0 2
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.85 4.835 14200.0 2
Alpha-synuclein
CHEMBL6152
 IC50 4.05 4.05 89100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 870.0 nM 6.06 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCK2 18194869
Plasmodium falciparum IC50 = 890.0 nM 6.05 Antimalarial activity against chloroquine-resistant Plasmodium falciparum MP14 18194869
Microtubule-associated protein tau IC50 = 5000.0 nM 5.3 Inhibition of tau (unknown origin) transfected in human H4 cells incubated for 2... 33548635
Unchecked IC50 = 8100.0 nM 5.09 Inhibition of amyloid beta 38 secretion transfected in human H4 cells incubated ... 33548635
Amyloid-beta precursor protein IC50 = 14200.0 nM 4.85 Inhibition of amyloid beta 42 secretion transfected in human H4 cells incubated ... 33548635
Amyloid-beta precursor protein IC50 = 15100.0 nM 4.82 Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated ... 33548635
Unchecked IC50 = 36000.0 nM 4.44 Inhibition of goat brain tubulin polymerization assessed as turbidity by UV spec... 21830815
Alpha-synuclein IC50 = 89100.0 nM 4.05 Inhibition of wild type alpha-synuclein aggregation (unknown origin) expressed i... 30743095

Literature References

PubMed DOI Target Context # Activities
18194869 10.1016/j.bmc.2007.12.054 Plasmodium falciparum 6
33548635 10.1016/j.ejmech.2021.113209 Amyloid-beta precursor protein 2
33548635 10.1016/j.ejmech.2021.113209 Microtubule-associated protein tau 2
21830815 10.1021/jm2004046 Unchecked 1
30743095 10.1016/j.ejmech.2019.01.045 Alpha-synuclein 1
33548635 10.1016/j.ejmech.2021.113209 Unchecked 1

Data from ChEMBL 36 via Core Engine