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Compound Detail

CHEMBL3633320

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O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633320
Phase Preclinical
Structure Type MOL
InChI Key GARYHNNCUAMEQJ-UHFFFAOYSA-N
5
Targets
15
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
1.55
ALogP
7
HBA
0
HBD
97.4
PSA (Ų)
0.56
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 C16H17F3N6O3
MW 398.35
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.11

Activity Summary

IC50 15 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.06 6.06 862.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.86 5.86 1390.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.75 5.165 1780.0 2
Leishmania donovani
CHEMBL367
 IC50 5.01 5.01 9700.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.89 4.5663 13000.0 8

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.0 hr Homo sapiens
T1/2 3.0 hr Homo sapiens
T1/2 3.0 hr Homo sapiens
T1/2 3.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 862.0 nM 6.06 Antichagasic activity against amastigote forms of Trypanosoma cruzi Tulahuen C4 ... 26363868
Trypanosoma brucei rhodesiense IC50 = 1390.0 nM 5.86 Antitrypanosomal activity against bloodstream trypomastigote forms of Trypanosom... 26363868
Trypanosoma brucei brucei IC50 = 1780.0 nM 5.75 Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei ov... 26363868
Leishmania donovani IC50 = 9700.0 nM 5.01 Antileishmanial activity against axenic amastigote forms of Leishmania donovani ... 26363868
Mycobacterium tuberculosis IC50 = 13000.0 nM 4.89 Antitubercular activity against luxABCDE expressing Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 21000.0 nM 4.68 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 25000.0 nM 4.6 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Trypanosoma brucei brucei IC50 = 26010.0 nM 4.58 Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei as... 26363868
Mycobacterium tuberculosis IC50 = 26000.0 nM 4.58 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
Mycobacterium tuberculosis IC50 = 27000.0 nM 4.57 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 32000.0 nM 4.5 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 32000.0 nM 4.5 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 62000.0 nM 4.21 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106

Literature References

PubMed DOI Target Context # Activities
28993106 10.1016/j.bmc.2017.09.037 Mycobacterium tuberculosis 24
28993106 10.1016/j.bmc.2017.09.037 ADMET 6
26363868 10.1016/j.ejmech.2015.08.042 Unchecked 5
26363868 10.1016/j.ejmech.2015.08.042 Trypanosoma brucei brucei 4
26363868 10.1016/j.ejmech.2015.08.042 Liver microsome 2
28993106 10.1016/j.bmc.2017.09.037 HepG2 1
26363868 10.1016/j.ejmech.2015.08.042 Trypanosoma cruzi 1
28993106 10.1016/j.bmc.2017.09.037 L6 1
28993106 10.1016/j.bmc.2017.09.037 THP-1 1
26363868 10.1016/j.ejmech.2015.08.042 Caco-2 1
26363868 10.1016/j.ejmech.2015.08.042 Cytochrome P450 2C8 1
26363868 10.1016/j.ejmech.2015.08.042 Cytochrome P450 2C19 1
26363868 10.1016/j.ejmech.2015.08.042 Cytochrome P450 2D6 1
26363868 10.1016/j.ejmech.2015.08.042 Cytochrome P450 2C9 1
26363868 10.1016/j.ejmech.2015.08.042 Cytochrome P450 3A4 1
26363868 10.1016/j.ejmech.2015.08.042 L6 1
26363868 10.1016/j.ejmech.2015.08.042 Leishmania donovani 1
26363868 10.1016/j.ejmech.2015.08.042 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine