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Compound Detail

CHEMBL2296995

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Oc1ccc(/C=N/NC(=S)N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296995
Phase Preclinical
Structure Type MOL
InChI Key UWKNYRFYUYJDIJ-NTEUORMPSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
0.51
ALogP
4
HBA
3
HBD
59.9
PSA (Ų)
0.41
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 C12H16N4OS
MW 264.35
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 6.75 6.75 180.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.79 5.79 1630.0 1
Escherichia coli
CHEMBL354
 IC50 5.79 5.79 1640.0 1
Bacillus subtilis
CHEMBL359
 IC50 5.79 5.79 1620.0 1
Vibrio cholerae
CHEMBL614402
 IC50 5.78 5.78 1660.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.77 5.77 1700.0 1
Aspergillus niger
CHEMBL358
 IC50 5.71 5.71 1970.0 1
Candida albicans
CHEMBL366
 IC50 5.71 5.71 1940.0 1
HL-60
CHEMBL383
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 180.0 nM 6.75 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Escherichia coli IC50 = 1640.0 nM 5.79 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
Pseudomonas aeruginosa IC50 = 1630.0 nM 5.79 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Bacillus subtilis IC50 = 1620.0 nM 5.79 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Vibrio cholerae IC50 = 1660.0 nM 5.78 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Staphylococcus aureus IC50 = 1700.0 nM 5.77 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Aspergillus niger IC50 = 1970.0 nM 5.71 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
Candida albicans IC50 = 1940.0 nM 5.71 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -
HL-60 IC50 = 50000.0 nM 4.3 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 HBL-100 2
- 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 Staphylococcus aureus 1
- 10.1007/s00044-012-0279-4 Vibrio cholerae 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 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine