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Compound Detail

CHEMBL2070694

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O=[N+]([O-])c1ncn(CCCNS(=O)(=O)c2ccc(Cl)s2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2070694
Phase Preclinical
Structure Type MOL
InChI Key WEOVOGXAQHVQGN-UHFFFAOYSA-N
5
Targets
16
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

351.8
MW (Da)
1.27
ALogP
8
HBA
1
HBD
120.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10ClN5O4S2
MW 351.80
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.89

Activity Summary

IC50 14 meas. best 6.64
Kd 2 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.64 5.88 230.0 6
Trypanosoma cruzi
CHEMBL368
 IC50 6.36 6.36 438.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.7 5.7 1990.0 2
Leishmania donovani
CHEMBL367
 IC50 4.48 4.48 33000.0 2
Sterol 14-alpha demethylase
CHEMBL1075110
 Kd 4.19 4.19 65200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 230.0 nM 6.64 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Trypanosoma brucei brucei IC50 = 230.0 nM 6.64 Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... 25240098
Trypanosoma cruzi IC50 = 438.0 nM 6.36 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen C4 amastigotes 22550999
Trypanosoma cruzi IC50 = 438.0 nM 6.36 Antiparasitic activity against trypomastigote forms of Trypanosoma cruzi Tulahue... 25240098
Trypanosoma brucei rhodesiense IC50 = 1990.0 nM 5.7 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 trypom... 22550999
Trypanosoma brucei rhodesiense IC50 = 1990.0 nM 5.7 Antiparasitic activity against bloodstream forms of Trypanosoma brucei rhodesien... 25240098
Trypanosoma brucei brucei IC50 = 2300.0 nM 5.64 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Trypanosoma brucei brucei IC50 = 2300.0 nM 5.64 Trypanocidal activity against wild type bloodstream forms of Trypanosoma brucei ... 25240098
Trypanosoma brucei brucei IC50 = 4340.0 nM 5.36 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 22550999
Trypanosoma brucei brucei IC50 = 4340.0 nM 5.36 Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... 25240098
Leishmania donovani IC50 = 33000.0 nM 4.48 Antileishmanial activity against Leishmania donovani MHOM-ET67/L82 amastigotes 22550999
Leishmania donovani IC50 = 33000.0 nM 4.48 Antiparasitic activity against axenic amastigote forms of Leishmania donovani MH... 25240098
Sterol 14-alpha demethylase Kd = 65200.0 nM 4.19 Binding affinity to Trypanosoma cruzi CYP51 25240098
Sterol 14-alpha demethylase Kd = 65200.0 nM 4.19 Binding affinity to recombinant full-length Trypanosoma cruzi CYP51 by UV-spectr... 25580906

Literature References

PubMed DOI Target Context # Activities
22550999 10.1021/jm300508n Trypanosoma brucei brucei 4
25240098 10.1016/j.ejmech.2014.09.045 Trypanosoma brucei brucei 4
22550999 10.1021/jm300508n Unchecked 3
25240098 10.1016/j.ejmech.2014.09.045 Unchecked 3
25580906 10.1021/jm5015742 Sterol 14-alpha demethylase 3
22550999 10.1021/jm300508n Trypanosoma cruzi 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
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
25240098 10.1016/j.ejmech.2014.09.045 Sterol 14-alpha demethylase 1

Data from ChEMBL 36 via Core Engine