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Compound Detail

CHEMBL2070676

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O=C(Cn1cnc([N+](=O)[O-])n1)NCc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070676
Phase Preclinical
Structure Type MOL
InChI Key GFCJKZMUBFJJEX-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)
1.52
ALogP
6
HBA
1
HBD
103.0
PSA (Ų)
0.66
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 C12H10F3N5O3
MW 329.24
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.19

Activity Summary

IC50 9 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.01 6.01 970.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.19 5.19 6470.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.07 5.07 8500.0 1
Leishmania donovani
CHEMBL367
 IC50 4.98 4.98 10390.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 970.0 nM 6.01 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes 22550999
Trypanosoma cruzi IC50 = 970.0 nM 6.01 Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 amastigotes intra-pe... 27543881
Trypanosoma brucei rhodesiense IC50 = 6474.0 nM 5.19 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypom... 22550999
Trypanosoma brucei rhodesiense IC50 = 6470.0 nM 5.19 Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... 27543881
Trypanosoma brucei brucei IC50 = 8500.0 nM 5.07 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Leishmania donovani IC50 = 10390.0 nM 4.98 Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes 22550999
Leishmania donovani IC50 = 10400.0 nM 4.98 Antiprotozoal activity against Leishmania donovani MHOM/ET/67/L82 alamar blue st... 27543881

Literature References

PubMed DOI Target Context # Activities
22550999 10.1021/jm300508n Trypanosoma brucei brucei 4
27543881 10.1016/j.ejmech.2016.08.002 Unchecked 3
22550999 10.1021/jm300508n Trypanosoma cruzi 2
27543881 10.1016/j.ejmech.2016.08.002 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
22550999 10.1021/jm300508n Trypanothione reductase 1
27543881 10.1016/j.ejmech.2016.08.002 L6 1
27543881 10.1016/j.ejmech.2016.08.002 Leishmania donovani 1
27543881 10.1016/j.ejmech.2016.08.002 Trypanosoma brucei rhodesiense 1
27543881 10.1016/j.ejmech.2016.08.002 No relevant target 1

Data from ChEMBL 36 via Core Engine