Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4548520

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
OC(CN1CCOCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548520
Phase Preclinical
Structure Type MOL
InChI Key MQIMMVBJAICTOC-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
3.79
ALogP
4
HBA
1
HBD
37.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Cl2N2O2
MW 379.29
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.20

Activity Summary

IC50 11 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Candida albicans
CHEMBL366
 IC50 7.03 5.84 93.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.91 5.91 1231.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.17 2600.0 3
Plasma membrane ATPase 1
CHEMBL5291521
 IC50 5.16 4.8233 6900.0 3
L6
CHEMBL614793
 IC50 5.01 5.01 9723.0 1
Saccharomyces cerevisiae
CHEMBL361
 IC50 4.48 4.48 33300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Candida albicans IC50 = 93.0 nM 7.03 Antifungal activity against Candida albicans assessed as reduction in intracellu... 28893470
Plasmodium falciparum IC50 = 1231.0 nM 5.91 Antimalarial activity against Plasmodium falciparum NF54 infected in human eryth... 27312008
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of Candida albicans H+ ATPase assessed as ATP hydrolysis incubated fo... 28893470
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of mammalia NA+/K+ ATPase assessed as ATP hydrolysis incubated for 30... 28893470
Plasma membrane ATPase 1 IC50 = 6900.0 nM 5.16 Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hy... 28893470
L6 IC50 = 9723.0 nM 5.01 Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay 27312008
Plasma membrane ATPase 1 IC50 = 16800.0 nM 4.78 Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase... 28893470
Unchecked IC50 = 19600.0 nM 4.71 Inhibition of mammalia H+ ATPase assessed as ATP hydrolysis incubated for 30 min... 28893470
Candida albicans IC50 = 22200.0 nM 4.65 Antifungal activity against Candida albicans assessed as inhibition of extracell... 28893470
Plasma membrane ATPase 1 IC50 = 29700.0 nM 4.53 Allosteric inhibition of H+ ATPase pma1 isoform by measuring NADP-coupled ATPase... 28893470
Saccharomyces cerevisiae IC50 = 33300.0 nM 4.48 Antifungal activity against Saccharomyces cerevisiae assessed as inhibition of e... 28893470

Literature References

PubMed DOI Target Context # Activities
28893470 10.1016/j.bmcl.2017.08.067 Candida albicans 4
28893470 10.1016/j.bmcl.2017.08.067 Plasma membrane ATPase 1 4
28893470 10.1016/j.bmcl.2017.08.067 Nakaseomyces glabratus 4
28893470 10.1016/j.bmcl.2017.08.067 Saccharomyces cerevisiae 3
28893470 10.1016/j.bmcl.2017.08.067 Unchecked 3
28893470 10.1016/j.bmcl.2017.08.067 Pichia kudriavzevii 2
27312008 10.1021/acs.jmedchem.6b00591 HSP90 1
27312008 10.1021/acs.jmedchem.6b00591 L6 1
27312008 10.1021/acs.jmedchem.6b00591 Plasmodium falciparum 1
28893470 10.1016/j.bmcl.2017.08.067 Escherichia coli 1
28893470 10.1016/j.bmcl.2017.08.067 Aspergillus fumigatus 1
28893470 10.1016/j.bmcl.2017.08.067 Aspergillus flavus 1
28893470 10.1016/j.bmcl.2017.08.067 Staphylococcus aureus 1
28893470 10.1016/j.bmcl.2017.08.067 No relevant target 1

Data from ChEMBL 36 via Core Engine