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Compound Detail

CHEMBL2297002

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

Basic Information

ChEMBL ID CHEMBL2297002
Phase Preclinical
Structure Type MOL
InChI Key NNZHAZLZCSHOEX-MHWRWJLKSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

296.8
MW (Da)
1.84
ALogP
3
HBA
2
HBD
39.7
PSA (Ų)
0.50
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 C13H17ClN4S
MW 296.83
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.77

Activity Summary

IC50 8 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HBL-100
CHEMBL614811
 IC50 6.58 6.58 260.0 1
Pseudomonas aeruginosa
CHEMBL348
 IC50 6.15 6.15 710.0 1
Vibrio cholerae
CHEMBL614402
 IC50 6.11 6.11 780.0 1
Escherichia coli
CHEMBL354
 IC50 6.06 6.06 880.0 1
Bacillus subtilis
CHEMBL359
 IC50 6.01 6.01 980.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.98 5.98 1040.0 1
Aspergillus niger
CHEMBL358
 IC50 5.48 5.48 3320.0 1
Candida albicans
CHEMBL366
 IC50 5.47 5.47 3370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HBL-100 IC50 = 260.0 nM 6.58 Anticancer activity against Homo sapiens (human) HBL100 cells after 72 hr by MTT... -
Pseudomonas aeruginosa IC50 = 710.0 nM 6.15 Antimicrobial activity against Pseudomonas aeruginosa NCIM 2967 assessed as grow... -
Vibrio cholerae IC50 = 780.0 nM 6.11 Antimicrobial activity against Vibrio cholerae assessed as growth inhibition aft... -
Escherichia coli IC50 = 880.0 nM 6.06 Antimicrobial activity against Escherichia coli NCIM 2068 assessed as growth inh... -
Bacillus subtilis IC50 = 980.0 nM 6.01 Antimicrobial activity against Bacillus subtilis NCIM 2921 assessed as growth in... -
Staphylococcus aureus IC50 = 1040.0 nM 5.98 Antimicrobial activity against Staphylococcus aureus NCIM 2079 assessed as growt... -
Aspergillus niger IC50 = 3320.0 nM 5.48 Antimicrobial activity against Aspergillus niger assessed as growth inhibition a... -
Candida albicans IC50 = 3370.0 nM 5.47 Antimicrobial activity against Candida albicans assessed as growth inhibition af... -

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 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 Pseudomonas aeruginosa 1
- 10.1007/s00044-012-0279-4 HBL-100 1

Data from ChEMBL 36 via Core Engine