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Compound Detail

CHEMBL2297000

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C/C(=N/NC(=S)N1CCNCC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2297000
Phase Preclinical
Structure Type MOL
InChI Key CRJANVQHCNJKRY-PTNGSMBKSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
1.19
ALogP
3
HBA
2
HBD
39.7
PSA (Ų)
0.48
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 C13H18N4S
MW 262.38
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 6.54 6.54 290.0 1
Vibrio cholerae
CHEMBL614402
 IC50 5.93 5.93 1170.0 1
Escherichia coli
CHEMBL354
 IC50 5.75 5.75 1760.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.75 5.75 1780.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.68 5.68 2110.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.68 5.68 2070.0 1
Candida albicans
CHEMBL366
 IC50 5.43 5.43 3750.0 1
Aspergillus niger
CHEMBL358
 IC50 5.42 5.42 3760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 290.0 nM 6.54 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Vibrio cholerae IC50 = 1170.0 nM 5.93 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Bacillus subtilis IC50 = 1780.0 nM 5.75 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Escherichia coli IC50 = 1760.0 nM 5.75 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
Pseudomonas aeruginosa IC50 = 2110.0 nM 5.68 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Staphylococcus aureus IC50 = 2070.0 nM 5.68 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Candida albicans IC50 = 3750.0 nM 5.43 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -
Aspergillus niger IC50 = 3760.0 nM 5.42 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -

Literature References

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

Data from ChEMBL 36 via Core Engine