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Compound Detail

CHEMBL414017

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Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL414017
Phase Preclinical
Structure Type MOL
InChI Key LTSQDQVTNREIAO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

334.2
MW (Da)
3.71
ALogP
5
HBA
3
HBD
89.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Cl2N5
MW 334.21
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 8.22 6.96 6.0 2
Dihydrofolate reductase
CHEMBL2363
 IC50 7.74 7.74 18.2 1
Lacticaseibacillus casei
CHEMBL613075
 IC50 7.52 6.96 30.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.7 6.43 200.0 2
Escherichia coli
CHEMBL354
 IC50 4.48 4.48 33000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 35.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterococcus faecium IC50 = 6.0 nM 8.22 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
Dihydrofolate reductase IC50 = 18.2 nM 7.74 Inhibitory activity against dihydrofolate reductase of rat liver 7277385
Lacticaseibacillus casei IC50 = 30.0 nM 7.52 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
NON-PROTEIN TARGET IC50 = 200.0 nM 6.7 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Lacticaseibacillus casei IC50 = 400.0 nM 6.4 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Enterococcus faecium IC50 = 2000.0 nM 5.7 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
Escherichia coli IC50 = 33000.0 nM 4.48 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981

Literature References

PubMed DOI Target Context # Activities
102792 10.1021/jm00208a010 Plasmodium gallinaceum 10
6227747 10.1021/jm00366a018 Plasmodium berghei 8
6227747 10.1021/jm00366a018 Mus musculus 7
137981 10.1021/jm00212a010 Enterococcus faecium 5
137981 10.1021/jm00212a010 Lacticaseibacillus casei 5
137981 10.1021/jm00212a010 NON-PROTEIN TARGET 4
137981 10.1021/jm00212a010 Escherichia coli 2
137981 10.1021/jm00212a010 Plasmodium berghei 2
6737433 10.1021/jm00373a016 Dihydrofolate reductase 1
6864738 10.1021/jm00361a012 Dihydrofolate reductase 1
7277385 10.1021/jm00139a009 Dihydrofolate reductase 1
137981 10.1021/jm00212a010 Unchecked 1
1271401 10.1021/jm00227a006 Dihydrofolate reductase 1
319234 10.1021/jm00211a020 Plasmodium berghei 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.6019/CHEMBL3301361 ADMET 1

Data from ChEMBL 36 via Core Engine