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Compound Detail

CHEMBL480569

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O=[N+]([O-])c1cn2c(n1)[S+]([O-])CC(OCc1ccc(OC(F)(F)F)cc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL480569
Phase Preclinical
Structure Type MOL
InChI Key ICUHTMCUDQNKDK-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
25
PK Parameters
11
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
2.40
ALogP
7
HBA
0
HBD
102.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12F3N3O5S
MW 391.33
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.79

Activity Summary

IC50 8 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.6 5.945 250.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.57 5.91 270.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 5.82 5.43 1500.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.8 4.8 16000.0 1
MRC5
CHEMBL614181
 IC50 4.22 4.22 60000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2090.0 ng.hr.mL-1 Mus musculus
AUC 2700.0 ng.hr.mL-1 Mus musculus
AUC 2850.0 ng.hr.mL-1 Mus musculus
AUC 51900.0 ng.hr.mL-1 Mus musculus
AUC 63500.0 ng.hr.mL-1 Mus musculus
AUC 71200.0 ng.hr.mL-1 Mus musculus
CL 8.667 mL.min-1.kg-1 Mus musculus
CL 6.5 mL.min-1.kg-1 Mus musculus
CL 6.667 mL.min-1.kg-1 Mus musculus
Cmax 23765.11 nM Mus musculus
Cmax 21976.34 nM Mus musculus
Cmax 35775.43 nM Mus musculus
F 55.0 % Mus musculus
F 52.0 % Mus musculus
F 55.0 % Mus musculus
T1/2 5.833 hr Mus musculus
T1/2 2.5 hr Mus musculus
T1/2 9.3 hr Mus musculus
T1/2 2.3 hr Mus musculus
T1/2 6.9 hr Mus musculus
T1/2 5.8 hr Mus musculus
T1/2 6.9 hr Mus musculus
Tmax 4.0 hr Mus musculus
Tmax 4.0 hr Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 250.0 nM 6.6 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 29191556
Trypanosoma brucei brucei IC50 = 270.0 nM 6.57 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 29191556
Trypanosoma cruzi IC50 = 1500.0 nM 5.82 Antitrypanosomal activity against Trypanosoma cruzi 29191556
Trypanosoma brucei rhodesiense IC50 = 5100.0 nM 5.29 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 29191556
Trypanosoma brucei brucei IC50 = 5600.0 nM 5.25 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 29191556
Trypanosoma cruzi IC50 = 9100.0 nM 5.04 Antitrypanosomal activity against Trypanosoma cruzi 29191556
Leishmania infantum IC50 = 16000.0 nM 4.8 Antiparasitic activity against Leishmania infantum 29191556
MRC5 IC50 = 60000.0 nM 4.22 Cytotoxicity against human MRC5 cells 29191556

Literature References

PubMed DOI Target Context # Activities
29191556 10.1016/j.bmcl.2017.10.067 ADMET 31
19099398 10.1021/jm801087e Mycobacterium tuberculosis 3
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma brucei brucei 2
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma brucei rhodesiense 2
29191556 10.1016/j.bmcl.2017.10.067 Trypanosoma cruzi 2
29191556 10.1016/j.bmcl.2017.10.067 Leishmania infantum 2
29191556 10.1016/j.bmcl.2017.10.067 MRC5 2
19099398 10.1021/jm801087e Vero 1
29191556 10.1016/j.bmcl.2017.10.067 L929 1
29191556 10.1016/j.bmcl.2017.10.067 Unchecked 1
29191556 10.1016/j.bmcl.2017.10.067 No relevant target 1

Data from ChEMBL 36 via Core Engine