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Compound Detail

CHEMBL416230

DECOQUINATE
🧪 Phase II
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🧪 Phase II
CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416230
Name DECOQUINATE
Phase Phase II
Structure Type MOL
InChI Key JHAYEQICABJSTP-UHFFFAOYSA-N

Known Names

Deccox Decoquinate Decoquinato HC 1528 HC-1528 M&B 15497 M&B-15497 NSC-339057
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
16
Publications
8
Known Names

Molecular Properties

417.6
MW (Da)
6.04
ALogP
6
HBA
1
HBD
77.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1968

Extended Properties

Molecular Formula C24H35NO5
MW 417.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

IC50 6 meas. best 9.75
EC50 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium yoelii
CHEMBL612889
 IC50 9.75 9.75 0.2 1
Unchecked
CHEMBL612545
 IC50 8.7 8.7 2.0 1
Plasmodium yoelii
CHEMBL612889
 EC50 8.59 8.59 2.6 1
Plasmodium berghei
CHEMBL612653
 IC50 8.27 8.27 5.4 1
Plasmodium falciparum
CHEMBL364
 EC50 8.0 7.72 10.0 2
Plasmodium falciparum
CHEMBL364
 IC50 7.81 7.5267 15.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium yoelii IC50 = 0.177 nM 9.75 Antimalarial activity against liver stages of Plasmodium yoelii assessed as inhi... 22122518
Unchecked IC50 = 2.0 nM 8.7 Inhibition of Plasmodium falciparum cytochrome b-c1 complex 23587422
Plasmodium yoelii EC50 = 2.6 nM 8.59 Antiplasmodial activity against liver stage of Plasmodium yoelii 23587422
Plasmodium berghei IC50 = 5.4 nM 8.27 HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells 22586124
Plasmodium falciparum EC50 = 10.0 nM 8.0 Antiplasmodial activity against asexual blood stage of Plasmodium falciparum 23587422
Plasmodium falciparum IC50 = 15.4 nM 7.81 Antimalarial activity against multidrug resistant Plasmodium falciparum W2 infec... 27210430
Plasmodium falciparum IC50 = 26.6 nM 7.58 Antimalarial activity against chloroquine-sensitive asexual Plasmodium falciparu... 27210430
Plasmodium falciparum EC50 = 36.0 nM 7.44 Antiplasmodial activity against sexual blood stage of Plasmodium falciparum 23587422
Plasmodium falciparum IC50 = 64.9 nM 7.19 Antimalarial activity against multidrug resistant Plasmodium falciparum K1 infec... 27210430

Literature References

PubMed DOI Target Context # Activities
27210430 10.1016/j.bmcl.2016.05.024 Plasmodium falciparum 6
9873375 10.1016/s0960-894x(98)00243-1 Gallus gallus 3
27210430 10.1016/j.bmcl.2016.05.024 Unchecked 3
27210430 10.1016/j.bmcl.2016.05.024 No relevant target 3
22122518 10.1021/jm201095h Plasmodium yoelii 2
23587422 10.1016/j.bmcl.2013.03.067 Unchecked 2
23587422 10.1016/j.bmcl.2013.03.067 Plasmodium falciparum 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22586124 10.1073/pnas.1118370109 HepG2 1
22586124 10.1073/pnas.1118370109 Plasmodium berghei 1
23587422 10.1016/j.bmcl.2013.03.067 Plasmodium yoelii 1
27210430 10.1016/j.bmcl.2016.05.024 ADMET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine