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Compound Detail

CHEMBL4077877

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O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)NCCN1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077877
Phase Preclinical
Structure Type MOL
InChI Key CMJATVOVDFJWNE-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
3.29
ALogP
6
HBA
2
HBD
75.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25F3N6O
MW 482.51
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 11 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Staphylococcus aureus
CHEMBL352
 IC50 5.68 5.535 2100.0 2
Bacillus subtilis
CHEMBL359
 IC50 5.66 5.66 2200.0 1
Raoultella planticola
CHEMBL613271
 IC50 5.64 5.64 2300.0 1
Micrococcus luteus
CHEMBL614421
 IC50 5.6 5.6 2500.0 1
Escherichia coli
CHEMBL354
 IC50 5.38 5.38 4200.0 1
Candida albicans
CHEMBL366
 IC50 5.29 5.29 5100.0 1
A549
CHEMBL392
 IC50 4.97 4.97 10600.0 1
HepG2
CHEMBL395
 IC50 4.95 4.95 11200.0 1
COLO 205
CHEMBL614561
 IC50 4.91 4.91 12200.0 1
HeLa
CHEMBL399
 IC50 4.87 4.87 13600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Staphylococcus aureus IC50 = 2100.0 nM 5.68 Antibiofilm activity against Staphylococcus aureus MLS16 MTCC 2940 after 24 hrs ... 28254697
Bacillus subtilis IC50 = 2200.0 nM 5.66 Antibiofilm activity against Bacillus subtilis MTCC 121 after 24 hrs by crystal ... 28254697
Raoultella planticola IC50 = 2300.0 nM 5.64 Antibiofilm activity against Klebsiella planticola MTCC 530 after 24 hrs by crys... 28254697
Micrococcus luteus IC50 = 2500.0 nM 5.6 Antibiofilm activity against Micrococcus luteus MTCC 2470 after 24 hrs by crysta... 28254697
Staphylococcus aureus IC50 = 4100.0 nM 5.39 Antibiofilm activity against Staphylococcus aureus MTCC 96 after 24 hrs by cryst... 28254697
Escherichia coli IC50 = 4200.0 nM 5.38 Antibiofilm activity against Escherichia coli MTCC 739 after 24 hrs by crystal v... 28254697
Candida albicans IC50 = 5100.0 nM 5.29 Antibiofilm activity against Candida albicans MTCC 4748 after 24 hrs by crystal ... 28254697
A549 IC50 = 10600.0 nM 4.97 Cytotoxicity against human A549 cells after 24 hrs by MTT assay 28254697
HepG2 IC50 = 11200.0 nM 4.95 Cytotoxicity against human HepG2 cells after 24 hrs by MTT assay 28254697
COLO 205 IC50 = 12200.0 nM 4.91 Cytotoxicity against human COLO205 cells after 24 hrs by MTT assay 28254697
HeLa IC50 = 13600.0 nM 4.87 Cytotoxicity against human HeLa cells after 24 hrs by MTT assay 28254697

Literature References

PubMed DOI Target Context # Activities
28254697 10.1016/j.ejmech.2017.02.052 Candida albicans 10
28254697 10.1016/j.ejmech.2017.02.052 Staphylococcus aureus 8
28254697 10.1016/j.ejmech.2017.02.052 Bacillus subtilis 2
28254697 10.1016/j.ejmech.2017.02.052 Micrococcus luteus 2
28254697 10.1016/j.ejmech.2017.02.052 Raoultella planticola 2
28254697 10.1016/j.ejmech.2017.02.052 Escherichia coli 2
28254697 10.1016/j.ejmech.2017.02.052 Pseudomonas aeruginosa 1
28254697 10.1016/j.ejmech.2017.02.052 Candida parapsilosis 1
28254697 10.1016/j.ejmech.2017.02.052 [Candida] aaseri 1
28254697 10.1016/j.ejmech.2017.02.052 Nakaseomyces glabratus 1
28254697 10.1016/j.ejmech.2017.02.052 Pichia kudriavzevii 1
28254697 10.1016/j.ejmech.2017.02.052 Pichia sporocuriosa 1
28254697 10.1016/j.ejmech.2017.02.052 HeLa 1
28254697 10.1016/j.ejmech.2017.02.052 HepG2 1
28254697 10.1016/j.ejmech.2017.02.052 A549 1
28254697 10.1016/j.ejmech.2017.02.052 COLO 205 1

Data from ChEMBL 36 via Core Engine