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Compound Detail

CHEMBL258741

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COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccccc3)n2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL258741
Phase Preclinical
Structure Type MOL
InChI Key QUOCIDQIFWYHLB-QHKWOANTSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
5.64
ALogP
6
HBA
2
HBD
76.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N2O4
MW 440.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.12

Activity Summary

IC50 16 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.2 4.2883 6300.0 6
Plasmodium falciparum
CHEMBL364
 IC50 5.07 5.055 8480.0 2
Amyloid-beta precursor protein
CHEMBL2487
 IC50 4.95 4.9 11300.0 2
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
 IC50 4.43 4.2667 37000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6300.0 nM 5.2 Inhibition of amyloid beta 38 secretion transfected in human H4 cells incubated ... 33548635
Plasmodium falciparum IC50 = 8480.0 nM 5.07 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FCK2 18194869
Plasmodium falciparum IC50 = 9100.0 nM 5.04 Antimalarial activity against chloroquine-resistant Plasmodium falciparum MP14 18194869
Amyloid-beta precursor protein IC50 = 11300.0 nM 4.95 Inhibition of amyloid beta 40 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
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 37000.0 nM 4.43 Inhibition of alphaCaMK2 using GST-NR2A as substrate incubated for 1 min prior t... 22989913
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 54000.0 nM 4.27 Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubate... 22989913
Unchecked IC50 = 62000.0 nM 4.21 Inhibition of Albino Wistar rat CaMK2 in postsynaptic density fraction using GST... 22989913
Unchecked IC50 = 68000.0 nM 4.17 Inhibition of Albino Wistar rat CaMK2 autophosphorylation at Thr286 in postsynap... 22989913
Calcium/calmodulin-dependent protein kinase type II subunit alpha IC50 = 79000.0 nM 4.1 Inhibition of autophosphorylated alphaCaMK2 using GST-NR2A as substrate incubate... 22989913
Unchecked IC50 = 80000.0 nM 4.1 Inhibition of Albino Wistar rat CaMK2 autophosphorylation at Thr286 in brain cyt... 22989913
Unchecked IC50 = 94000.0 nM 4.03 Inhibition of Albino Wistar rat CaMK2 in brain cytosolic fraction using GST-NR2A... 22989913
Unchecked IC50 = 96000.0 nM 4.02 Inhibition of Albino Wistar rat CaMK2 in brain cytosolic fraction using GST-NR2A... 22989913

Literature References

PubMed DOI Target Context # Activities
22989913 10.1016/j.bmc.2012.08.029 Unchecked 6
18194869 10.1016/j.bmc.2007.12.054 Plasmodium falciparum 4
22989913 10.1016/j.bmc.2012.08.029 Calcium/calmodulin-dependent protein kinase type II subunit alpha 4
33548635 10.1016/j.ejmech.2021.113209 Amyloid-beta precursor protein 3
33548635 10.1016/j.ejmech.2021.113209 Microtubule-associated protein tau 2
20691508 10.1016/j.ejmech.2010.07.003 Mycobacterium tuberculosis 1
20971007 10.1016/j.bmcl.2010.09.134 HT-22 1
33548635 10.1016/j.ejmech.2021.113209 Unchecked 1

Data from ChEMBL 36 via Core Engine