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Compound Detail

CHEMBL55225

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CCCCN(CCCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55225
Phase Preclinical
Structure Type MOL
InChI Key FYMAZDOJZUMVIY-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.71
ALogP
7
HBA
1
HBD
135.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N4O6S
MW 450.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 13 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.92 6.92 120.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.92 6.835 120.0 2
Leishmania donovani
CHEMBL367
 IC50 5.64 5.58 2300.0 4
Unchecked
CHEMBL612545
 IC50 5.16 5.145 6900.0 2
Vero
CHEMBL391
 IC50 5.01 5.01 9700.0 1
J774
CHEMBL614123
 IC50 4.92 4.92 12000.0 1
PC-3
CHEMBL390
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 120.0 nM 6.92 Inhibitory concentration against brucei variant 221 was determined in vitro 15027874
Trypanosoma brucei brucei IC50 = 120.0 nM 6.92 Antitrypanosomal activity against Trypanosoma brucei brucei after 48 hrs by Alam... 29778893
Trypanosoma brucei brucei IC50 = 180.0 nM 6.75 Growth inhibition against Trypanosoma brucei brucei 17618122
Leishmania donovani IC50 = 2300.0 nM 5.64 Growth inhibition against Leishmania donovani 17618122
Leishmania donovani IC50 = 2600.0 nM 5.58 Inhibitory concentration against Leishmania donovani axenic amastigotes was dete... 15027874
Leishmania donovani IC50 = 2600.16 nM 5.58 Antileishmanial activity against Leishmania donovani 20728249
Leishmania donovani IC50 = 3000.0 nM 5.52 Antimicrobial activity against Leishmania donovani 20185316
Unchecked IC50 = 6900.0 nM 5.16 Inhibition of Leishmanial tubulin assembly 15027874
Unchecked IC50 = 7400.0 nM 5.13 Inhibition of Leishmania tarentolae tubulin assembly 17618122
Vero IC50 = 9700.0 nM 5.01 Toxicity against monkey Vero cells 17618122
J774 IC50 = 12000.0 nM 4.92 In vitro cytotoxicity against mouse J774 macrophages. 15027874
PC-3 IC50 = 13000.0 nM 4.89 In vitro cytotoxicity against mouse PC3 prostate cancer cell line. 15027874

Literature References

PubMed DOI Target Context # Activities
15027874 10.1021/jm0304461 Unchecked 2
15027874 10.1021/jm0304461 Mus musculus 2
17618122 10.1016/j.bmc.2007.06.042 Unchecked 1
29778893 10.1016/j.ejmech.2018.05.017 Trypanosoma brucei brucei 1
20728249 10.1016/j.ejmech.2010.07.060 Leishmania donovani 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei brucei 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania donovani 1
17618122 10.1016/j.bmc.2007.06.042 Vero 1
17618122 10.1016/j.bmc.2007.06.042 Trypanosoma brucei brucei 1
17618122 10.1016/j.bmc.2007.06.042 Leishmania donovani 1
17618122 10.1016/j.bmc.2007.06.042 Tubulin 1
15027874 10.1021/jm0304461 Leishmania donovani 1
15027874 10.1021/jm0304461 ADMET 1
15027874 10.1021/jm0304461 Tubulin 1
15027874 10.1021/jm0304461 PC-3 1
15027874 10.1021/jm0304461 J774 1
15027874 10.1021/jm0304461 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine