Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2070540

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCCCn1cnc([N+](=O)[O-])n1)c1ccc(C(F)(F)F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070540
Phase Preclinical
Structure Type MOL
InChI Key UHIKQSAOQMKLSZ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
1.42
ALogP
7
HBA
1
HBD
115.8
PSA (Ų)
0.48
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 C12H11F3N6O3
MW 344.25
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -2.20

Activity Summary

IC50 7 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.46 5.46 3459.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.45 5.45 3546.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.1 5.1 7900.0 1
Leishmania donovani
CHEMBL367
 IC50 4.01 4.01 96500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 3459.0 nM 5.46 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes 22550999
Trypanosoma cruzi IC50 = 3460.0 nM 5.46 Antiparasitic activity against trypomastigote forms of Trypanosoma cruzi Tulahue... 25240098
Trypanosoma brucei rhodesiense IC50 = 3546.0 nM 5.45 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypom... 22550999
Trypanosoma brucei rhodesiense IC50 = 3550.0 nM 5.45 Antiparasitic activity against bloodstream forms of Trypanosoma brucei rhodesien... 25240098
Trypanosoma brucei brucei IC50 = 7900.0 nM 5.1 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Leishmania donovani IC50 = 96510.0 nM 4.01 Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes 22550999
Leishmania donovani IC50 = 96500.0 nM 4.01 Antiparasitic activity against axenic amastigote forms of Leishmania donovani MH... 25240098

Literature References

PubMed DOI Target Context # Activities
22550999 10.1021/jm300508n Trypanosoma brucei brucei 4
22550999 10.1021/jm300508n Trypanosoma cruzi 2
25240098 10.1016/j.ejmech.2014.09.045 Unchecked 2
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma cruzi 2
22550999 10.1021/jm300508n Trypanosoma brucei rhodesiense 1
22550999 10.1021/jm300508n Leishmania donovani 1
22550999 10.1021/jm300508n L6 1
22550999 10.1021/jm300508n Unchecked 1
25240098 10.1016/j.ejmech.2014.09.045 L6 1
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma brucei rhodesiense 1
25240098 10.1016/j.ejmech.2014.09.045 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine