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Compound Detail

CHEMBL3633322

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O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3633322
Phase Preclinical
Structure Type MOL
InChI Key LWTTWFRFPHBGHN-UHFFFAOYSA-N
7
Targets
17
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
2.77
ALogP
7
HBA
0
HBD
97.4
PSA (Ų)
0.43
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 C21H21ClN6O3
MW 440.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.83

Activity Summary

IC50 17 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 7.14 7.14 73.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.98 5.65 1040.0 3
Leishmania donovani
CHEMBL367
 IC50 5.84 5.84 1450.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.47 5.47 3410.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.1 4.4888 8000.0 8
Vero
CHEMBL391
 IC50 4.68 4.68 21000.0 1
L6
CHEMBL614793
 IC50 4.66 4.58 21910.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 73.0 nM 7.14 Antichagasic activity against amastigote forms of Trypanosoma cruzi Tulahuen C4 ... 26363868
Trypanosoma brucei brucei IC50 = 1040.0 nM 5.98 Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei ov... 26363868
Leishmania donovani IC50 = 1450.0 nM 5.84 Antileishmanial activity against axenic amastigote forms of Leishmania donovani ... 26363868
Trypanosoma brucei brucei IC50 = 2750.0 nM 5.56 Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei as... 26363868
Trypanosoma brucei rhodesiense IC50 = 3410.0 nM 5.47 Antitrypanosomal activity against bloodstream trypomastigote forms of Trypanosom... 26363868
Trypanosoma brucei brucei IC50 = 3860.0 nM 5.41 Antimicrobial activity against bloodstream forms of Trypanosoma brucei brucei ov... 26363868
Mycobacterium tuberculosis IC50 = 8000.0 nM 5.1 Antitubercular activity against luxABCDE expressing Mycobacterium tuberculosis H... 28993106
Vero IC50 = 21000.0 nM 4.68 Cytotoxicity against African green monkey Vero cells after 2 days by CellTiter-G... 28993106
L6 IC50 = 21910.0 nM 4.66 Cytotoxicity against rat L6 cells assessed as cell viability 26363868
Mycobacterium tuberculosis IC50 = 27000.0 nM 4.57 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 29000.0 nM 4.54 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis I... 28993106
L6 IC50 = 32000.0 nM 4.5 Cytotoxicity against rat L6 cells after 2 days by CellTiter-Glo luminescent cell... 28993106
Mycobacterium tuberculosis IC50 = 38000.0 nM 4.42 Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 afte... 28993106
Mycobacterium tuberculosis IC50 = 46000.0 nM 4.34 Antitubercular activity against fluoroquinolone-resistant Mycobacterium tubercul... 28993106
Mycobacterium tuberculosis IC50 = 47000.0 nM 4.33 Antitubercular activity against rifampicin-resistant Mycobacterium tuberculosis ... 28993106
Mycobacterium tuberculosis IC50 = 48000.0 nM 4.32 Antitubercular activity against isoniazid-resistant Mycobacterium tuberculosis H... 28993106
Mycobacterium tuberculosis IC50 = 51000.0 nM 4.29 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
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 Trypanosoma brucei rhodesiense 1
26363868 10.1016/j.ejmech.2015.08.042 Trypanosoma cruzi 1
26363868 10.1016/j.ejmech.2015.08.042 Leishmania donovani 1
26363868 10.1016/j.ejmech.2015.08.042 L6 1
28993106 10.1016/j.bmc.2017.09.037 Vero 1
28993106 10.1016/j.bmc.2017.09.037 L6 1

Data from ChEMBL 36 via Core Engine