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Compound Detail

CHEMBL2297001

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

Basic Information

ChEMBL ID CHEMBL2297001
Phase Preclinical
Structure Type MOL
InChI Key YIIKQPGGLKOCGB-GXDHUFHOSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

248.4
MW (Da)
0.80
ALogP
3
HBA
2
HBD
39.7
PSA (Ų)
0.46
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 C12H16N4S
MW 248.36
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.71

Activity Summary

IC50 9 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bacillus subtilis
CHEMBL359
 IC50 6.03 6.03 930.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.87 5.87 1360.0 1
Candida albicans
CHEMBL366
 IC50 5.73 5.73 1850.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 5.71 5.71 1970.0 1
Aspergillus niger
CHEMBL358
 IC50 5.66 5.66 2210.0 1
Vibrio cholerae
CHEMBL614402
 IC50 5.65 5.65 2230.0 1
HBL-100
CHEMBL614811
 IC50 5.62 5.62 2410.0 1
Escherichia coli
CHEMBL354
 IC50 5.41 5.41 3910.0 1
HL-60
CHEMBL383
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bacillus subtilis IC50 = 930.0 nM 6.03 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Staphylococcus aureus IC50 = 1360.0 nM 5.87 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Candida albicans IC50 = 1850.0 nM 5.73 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -
Pseudomonas aeruginosa IC50 = 1970.0 nM 5.71 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Aspergillus niger IC50 = 2210.0 nM 5.66 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
Vibrio cholerae IC50 = 2230.0 nM 5.65 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
HBL-100 IC50 = 2410.0 nM 5.62 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Escherichia coli IC50 = 3910.0 nM 5.41 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
HL-60 IC50 = 63000.0 nM 4.2 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 Escherichia coli 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 Aspergillus niger 1
- 10.1007/s00044-012-0279-4 Pseudomonas aeruginosa 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 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine