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Compound Detail

CHEMBL2296997

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C/C(=N\NC(=S)N1CCNCC1)c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296997
Phase Preclinical
Structure Type MOL
InChI Key HWOXYVFUPOSCOC-XNTDXEJSSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
1.10
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.38
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 C13H17N5O2S
MW 307.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.99

Activity Summary

IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 IC50 6.5 6.5 320.0 1
Escherichia coli
CHEMBL354
 IC50 6.24 6.24 570.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 6.22 6.22 600.0 1
Staphylococcus aureus
CHEMBL352
 IC50 6.07 6.07 860.0 1
Vibrio cholerae
CHEMBL614402
 IC50 6.07 6.07 860.0 1
HBL-100
CHEMBL614811
 IC50 6.0 6.0 990.0 1
Aspergillus niger
CHEMBL358
 IC50 5.81 5.81 1560.0 1
Candida albicans
CHEMBL366
 IC50 5.7 5.7 2000.0 1
HL-60
CHEMBL383
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis IC50 = 320.0 nM 6.5 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Escherichia coli IC50 = 570.0 nM 6.24 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
Pseudomonas aeruginosa IC50 = 600.0 nM 6.22 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Vibrio cholerae IC50 = 860.0 nM 6.07 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Staphylococcus aureus IC50 = 860.0 nM 6.07 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
HBL-100 IC50 = 990.0 nM 6.0 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Aspergillus niger IC50 = 1560.0 nM 5.81 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
Candida albicans IC50 = 2000.0 nM 5.7 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -
HL-60 IC50 = 62000.0 nM 4.21 Anticancer activity against Homo sapiens (human) HL60 cells after 48 hr by CC108... -

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 Vibrio cholerae 1
- 10.1007/s00044-012-0279-4 Staphylococcus aureus 1
- 10.1007/s00044-012-0279-4 Pseudomonas aeruginosa 1
- 10.1007/s00044-012-0279-4 Escherichia coli 1
- 10.1007/s00044-012-0279-4 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine