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Compound Detail

CHEMBL2296996

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C/C(=N\NC(=S)N1CCNCC1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296996
Phase Preclinical
Structure Type MOL
InChI Key IIDMDSHQDHWSOD-XNTDXEJSSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
0.90
ALogP
4
HBA
3
HBD
59.9
PSA (Ų)
0.43
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 C13H18N4OS
MW 278.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.14

Activity Summary

IC50 9 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 6.27 6.27 540.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.8 5.8 1580.0 1
Vibrio cholerae
CHEMBL614402
 IC50 5.8 5.8 1590.0 1
Candida albicans
CHEMBL366
 IC50 5.59 5.59 2560.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.46 5.46 3510.0 1
Escherichia coli
CHEMBL354
 IC50 5.46 5.46 3480.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.46 5.46 3490.0 1
Aspergillus niger
CHEMBL358
 IC50 5.45 5.45 3550.0 1
HL-60
CHEMBL383
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 540.0 nM 6.27 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Vibrio cholerae IC50 = 1590.0 nM 5.8 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Staphylococcus aureus IC50 = 1580.0 nM 5.8 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Candida albicans IC50 = 2560.0 nM 5.59 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -
Pseudomonas aeruginosa IC50 = 3510.0 nM 5.46 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Bacillus subtilis IC50 = 3490.0 nM 5.46 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Escherichia coli IC50 = 3480.0 nM 5.46 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
Aspergillus niger IC50 = 3550.0 nM 5.45 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
HL-60 IC50 = 60000.0 nM 4.22 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 Aspergillus niger 1
- 10.1007/s00044-012-0279-4 Pseudomonas aeruginosa 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 Candida albicans 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 HBL-100 1

Data from ChEMBL 36 via Core Engine