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Compound Detail

CHEMBL4289313

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OC(Cn1cncn1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289313
Phase Preclinical
Structure Type MOL
InChI Key AKKHEAULOASSHP-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

361.2
MW (Da)
3.75
ALogP
5
HBA
1
HBD
55.9
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14Cl2N4O
MW 361.23
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.35

Activity Summary

IC50 4 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.1233 4000.0 3
Plasma membrane ATPase 1
CHEMBL5291521
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of Candida albicans H+ ATPase assessed as ATP hydrolysis incubated fo... 28893470
Unchecked IC50 = 5200.0 nM 5.28 Inhibition of mammalia NA+/K+ ATPase assessed as ATP hydrolysis incubated for 30... 28893470
Plasma membrane ATPase 1 IC50 = 7400.0 nM 5.13 Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hy... 28893470
Unchecked IC50 = 20300.0 nM 4.69 Inhibition of mammalia H+ ATPase assessed as ATP hydrolysis incubated for 30 min... 28893470

Literature References

PubMed DOI Target Context # Activities
29541368 10.1021/acsmedchemlett.7b00514 Enterococcus faecalis 4
28893470 10.1016/j.bmcl.2017.08.067 Nakaseomyces glabratus 4
29541368 10.1021/acsmedchemlett.7b00514 Staphylococcus aureus 4
29541368 10.1021/acsmedchemlett.7b00514 Escherichia coli 3
28893470 10.1016/j.bmcl.2017.08.067 Unchecked 3
28893470 10.1016/j.bmcl.2017.08.067 Pichia kudriavzevii 2
28893470 10.1016/j.bmcl.2017.08.067 Candida albicans 2
28893470 10.1016/j.bmcl.2017.08.067 Saccharomyces cerevisiae 2
29541368 10.1021/acsmedchemlett.7b00514 DNA 2
29541368 10.1021/acsmedchemlett.7b00514 Pseudomonas aeruginosa 2
28893470 10.1016/j.bmcl.2017.08.067 Aspergillus fumigatus 1
28893470 10.1016/j.bmcl.2017.08.067 Plasma membrane ATPase 1 1
28893470 10.1016/j.bmcl.2017.08.067 No relevant target 1
28893470 10.1016/j.bmcl.2017.08.067 Staphylococcus aureus 1
28893470 10.1016/j.bmcl.2017.08.067 Aspergillus flavus 1
28893470 10.1016/j.bmcl.2017.08.067 Escherichia coli 1
29541368 10.1021/acsmedchemlett.7b00514 RAW264.7 1
29541368 10.1021/acsmedchemlett.7b00514 Aspergillus fumigatus 1
29541368 10.1021/acsmedchemlett.7b00514 Candida parapsilosis 1
29541368 10.1021/acsmedchemlett.7b00514 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine