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Compound Detail

CHEMBL2297230

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S=C(NN=C(c1ccccc1)c1ccccc1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297230
Phase Preclinical
Structure Type MOL
InChI Key VPQOTCZPRMHAIH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.22
ALogP
3
HBA
2
HBD
39.7
PSA (Ų)
0.52
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 C18H20N4S
MW 324.45
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 6.47 6.47 340.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.88 5.88 1330.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.86 5.86 1380.0 1
Vibrio cholerae
CHEMBL614402
 IC50 5.86 5.86 1380.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.84 5.84 1440.0 1
Candida albicans
CHEMBL366
 IC50 5.83 5.83 1470.0 1
Aspergillus niger
CHEMBL358
 IC50 5.79 5.79 1620.0 1
Escherichia coli
CHEMBL354
 IC50 5.52 5.52 3030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 340.0 nM 6.47 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Staphylococcus aureus IC50 = 1330.0 nM 5.88 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Vibrio cholerae IC50 = 1380.0 nM 5.86 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Bacillus subtilis IC50 = 1380.0 nM 5.86 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Pseudomonas aeruginosa IC50 = 1440.0 nM 5.84 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Candida albicans IC50 = 1470.0 nM 5.83 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -
Aspergillus niger IC50 = 1620.0 nM 5.79 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
Escherichia coli IC50 = 3030.0 nM 5.52 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0279-4 HL-60 1
- 10.1007/s00044-012-0279-4 Escherichia coli 1
- 10.1007/s00044-012-0279-4 Aspergillus niger 1
- 10.1007/s00044-012-0279-4 Candida albicans 1
- 10.1007/s00044-012-0279-4 Pseudomonas aeruginosa 1
- 10.1007/s00044-012-0279-4 Vibrio cholerae 1
- 10.1007/s00044-012-0279-4 Bacillus subtilis 1
- 10.1007/s00044-012-0279-4 Staphylococcus aureus 1
- 10.1007/s00044-012-0279-4 HBL-100 1

Data from ChEMBL 36 via Core Engine