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Compound Detail

CHEMBL313679

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CC/C(=N\N=C(\N)S)c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313679
Phase Preclinical
Structure Type MOL
InChI Key WBIKZQWGHHXZTG-UKTHLTGXSA-N
3
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

286.2
MW (Da)
2.81
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12BrN3S
MW 286.20
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.97

Activity Summary

IC50 17 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 7.4 6.9692 40.0 13
Rhodesain
CHEMBL4188
 IC50 6.64 6.64 230.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.62 5.13 2410.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 40.0 nM 7.4 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate ... 27295485
Cruzipain IC50 = 40.0 nM 7.4 Inhibition of Trypanosoma cruzi Cruzaine 35189560
Cruzipain IC50 = 40.0 nM 7.4 Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins 20961766
Cruzipain IC50 = 100.0 nM 7.0 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873
Cruzipain IC50 = 100.0 nM 7.0 Inhibition of Trypanosoma cruzi cruzipain using Bz-Pro-Phe-Arg-p-NA as a chromog... 28499168
Cruzipain IC50 = 100.0 nM 7.0 Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... 35334448
Cruzipain IC50 = 100.0 nM 7.0 Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... 35334448
Cruzipain IC50 = 153.0 nM 6.82 Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... 35334448
Cruzipain IC50 = 151.36 nM 6.82 Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... 35334448
Cruzipain IC50 = 176.1 nM 6.75 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 176.2 nM 6.75 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 176.2 nM 6.75 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrat... 37054562
Rhodesain IC50 = 230.0 nM 6.64 Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience 15582423
Cruzipain IC50 = 310.0 nM 6.51 Inhibitory concentration against cruzain of Trypanosoma cruzi 15582423
Trypanosoma cruzi IC50 = 2410.0 nM 5.62 Antiparasitic activity against Trypanosoma cruzi Y strain trypomastigotes assess... 27295485
Trypanosoma cruzi IC50 = 11100.0 nM 4.96 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y assesse... 20961766
Trypanosoma cruzi IC50 = 15400.0 nM 4.81 Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y assessed ... 20961766

Literature References

PubMed DOI Target Context # Activities
35334448 10.1016/j.bmc.2022.116708 Cruzipain 4
20961766 10.1016/j.bmc.2010.09.056 Trypanosoma cruzi 3
37054562 10.1016/j.ejmech.2023.115345 Cruzipain 3
20961766 10.1016/j.bmc.2010.09.056 Cruzipain 3
27295485 10.1016/j.ejmech.2016.05.050 Cruzipain 2
22000947 10.1016/j.bmc.2011.09.037 Cruzipain 1
12061873 10.1021/jm010459j Trypanosoma cruzi 1
12061873 10.1021/jm010459j No relevant target 1
27295485 10.1016/j.ejmech.2016.05.050 Splenocyte 1
27295485 10.1016/j.ejmech.2016.05.050 Trypanosoma cruzi 1
28499168 10.1016/j.ejmech.2017.04.075 Cruzipain 1
- 10.1039/C0MD00085J Cruzipain 1
- 10.1039/C1MD00223F Cruzipain 1
15582423 10.1016/j.bmcl.2004.10.023 Rhodesain 1
20961766 10.1016/j.bmc.2010.09.056 ADMET 1
12061873 10.1021/jm010459j Cruzipain 1
15582423 10.1016/j.bmcl.2004.10.023 Cruzipain 1
15582423 10.1016/j.bmcl.2004.10.023 Plasmodium falciparum 1
15582423 10.1016/j.bmcl.2004.10.023 Trypanosoma brucei rhodesiense 1
15582423 10.1016/j.bmcl.2004.10.023 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine