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Compound Detail

CHEMBL268584

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Nc1nc(N)c2cc(S(=O)(=O)c3ccc4ccccc4c3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL268584
Phase Preclinical
Structure Type MOL
InChI Key GBVQWZXJDIIUCC-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.78
ALogP
6
HBA
2
HBD
112.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N4O2S
MW 350.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 8.7
EC50 2 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 8.7 7.9 2.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.7 8.0 2.0 2
Unchecked
CHEMBL612545
 IC50 8.62 8.62 2.4 1
Dihydrofolate reductase
CHEMBL2363
 IC50 8.4 8.4 4.0 1
Lacticaseibacillus casei
CHEMBL613075
 IC50 8.05 7.725 9.0 2
Plasmodium falciparum
CHEMBL364
 EC50 7.01 6.39 97.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Enterococcus faecium IC50 = 2.0 nM 8.7 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
Unchecked IC50 = 2.4 nM 8.62 Inhibition of Plasmodium berghei dihydrofolate reductase 117107
Dihydrofolate reductase IC50 = 3.981 nM 8.4 Inhibitory activity against dihydrofolate reductase of rat liver 7277385
Lacticaseibacillus casei IC50 = 9.0 nM 8.05 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
Lacticaseibacillus casei IC50 = 40.0 nM 7.4 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Enterococcus faecium IC50 = 80.0 nM 7.1 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
Plasmodium falciparum EC50 = 97.3 nM 7.01 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 1709.0 nM 5.77 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783

Literature References

PubMed DOI Target Context # Activities
117107 10.1021/jm00196a019 Plasmodium gallinaceum 20
117107 10.1021/jm00196a019 Plasmodium falciparum 8
6502605 10.1021/jm00378a038 Plasmodium berghei 6
117107 10.1021/jm00196a019 Gallus gallus 6
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
3669022 10.1021/jm00394a038 Mus musculus 5
137981 10.1021/jm00212a010 Enterococcus faecium 5
137981 10.1021/jm00212a010 NON-PROTEIN TARGET 4
20485427 10.1038/nature09107 Plasmodium falciparum 4
117107 10.1021/jm00196a019 Plasmodium berghei 4
117107 10.1021/jm00196a019 Plasmodium vivax 3
69024 10.1021/jm00216a001 Trypanosoma cruzi 3
117107 10.1021/jm00196a019 Enterococcus faecalis 2
117107 10.1021/jm00196a019 Staphylococcus aureus 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
137981 10.1021/jm00212a010 Escherichia coli 2
137981 10.1021/jm00212a010 Plasmodium berghei 2
- 10.6019/CHEMBL3433997 Glucose transporter 1
20485427 10.1038/nature09107 HepG2 1
7392027 10.1021/jm00180a004 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine