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Compound Detail

CHEMBL568202

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CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL568202
Phase Preclinical
Structure Type MOL
InChI Key LIVXWXAMTVJGCO-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
1.83
ALogP
6
HBA
2
HBD
103.6
PSA (Ų)
0.84
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 C12H18N6
MW 246.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.21

Activity Summary

IC50 8 meas. best 8.3
Ki 2 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterococcus faecium
CHEMBL357
 IC50 8.3 7.41 5.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.16 6.73 70.0 2
Pteridine reductase 1
CHEMBL6194
 Ki 6.62 6.62 240.0 1
Leishmania major
CHEMBL612879
 IC50 6.3 6.3 500.0 1
Lacticaseibacillus casei
CHEMBL613075
 IC50 6.3 5.9 500.0 2
Unchecked
CHEMBL612545
 Ki 5.48 5.48 3300.0 1
Escherichia coli
CHEMBL354
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterococcus faecium IC50 = 5.0 nM 8.3 Antibacterial activity against sensitive Streptococcus faecium ATCC 8043 assesse... 137981
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Antibacterial activity against sensitive Pediococcus cerevisiae ATCC 808 assesse... 137981
Pteridine reductase 1 Ki = 240.0 nM 6.62 Inhibition of Leishmania major recombinant PTR1 19916554
Enterococcus faecium IC50 = 300.0 nM 6.52 Antibacterial activity against chlorguanide triazine-resistant Streptococcus fae... 137981
Lacticaseibacillus casei IC50 = 500.0 nM 6.3 Antibacterial activity against chlorguanide triazine-resistant Lactobacillus cas... 137981
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Antibacterial activity against chlorguanide triazine-resistant Pediococcus cerev... 137981
Leishmania major IC50 = 500.0 nM 6.3 Antileishmanial activity against Leishmania major amastigotes 30342363
Lacticaseibacillus casei IC50 = 3200.0 nM 5.5 Antibacterial activity against sensitive Lactobacillus casei ATCC 7469 assessed ... 137981
Unchecked Ki = 3300.0 nM 5.48 Inhibition of Trypanosoma brucei recombinant PTR1 19916554
Escherichia coli IC50 = 8100.0 nM 5.09 Antibacterial activity against sensitive Escherichia coli ATCC 10536 assessed as... 137981

Literature References

PubMed DOI Target Context # Activities
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
19916554 10.1021/jm901059x Pteridine reductase 1 1
19916554 10.1021/jm901059x Unchecked 1
137981 10.1021/jm00212a010 Unchecked 1
30342363 10.1016/j.ejmech.2018.10.022 Leishmania major 1

Data from ChEMBL 36 via Core Engine