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Compound Detail

CHEMBL2296998

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COc1ccc(/C=N/NC(=S)N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296998
Phase Preclinical
Structure Type MOL
InChI Key SSNXZRJQKUJNRQ-XNTDXEJSSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
0.81
ALogP
4
HBA
2
HBD
48.9
PSA (Ų)
0.49
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 C13H18N4OS
MW 278.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.53

Activity Summary

IC50 8 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 IC50 6.18 6.18 660.0 1
Staphylococcus aureus
CHEMBL352
 IC50 6.1 6.1 790.0 1
Vibrio cholerae
CHEMBL614402
 IC50 5.82 5.82 1530.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.8 5.8 1570.0 1
Escherichia coli
CHEMBL354
 IC50 5.8 5.8 1590.0 1
HBL-100
CHEMBL614811
 IC50 5.79 5.79 1620.0 1
Aspergillus niger
CHEMBL358
 IC50 5.68 5.68 2090.0 1
Candida albicans
CHEMBL366
 IC50 5.67 5.67 2150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis IC50 = 660.0 nM 6.18 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Staphylococcus aureus IC50 = 790.0 nM 6.1 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Vibrio cholerae IC50 = 1530.0 nM 5.82 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Escherichia coli IC50 = 1590.0 nM 5.8 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
Pseudomonas aeruginosa IC50 = 1570.0 nM 5.8 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
HBL-100 IC50 = 1620.0 nM 5.79 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Aspergillus niger IC50 = 2090.0 nM 5.68 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
Candida albicans IC50 = 2150.0 nM 5.67 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -

Literature References

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

Data from ChEMBL 36 via Core Engine