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Compound Detail

CHEMBL90512

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C/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90512
Phase Preclinical
Structure Type MOL
InChI Key WLYQLQVFJXFMJD-WLRTZDKTSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

262.2
MW (Da)
2.96
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H9Cl2N3S
MW 262.17
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.33

Activity Summary

IC50 14 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 7.3 7.1622 50.0 9
Trypanosoma cruzi
CHEMBL368
 IC50 6.2 5.194 630.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 50.0 nM 7.3 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873
Cruzipain IC50 = 50.0 nM 7.3 Inhibition of Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate by fluoresce... 26549870
Cruzipain IC50 = 50.12 nM 7.3 Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... 35334448
Cruzipain IC50 = 50.0 nM 7.3 Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... 35334448
Cruzipain IC50 = 50.0 nM 7.3 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 50.0 nM 7.3 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 100.0 nM 7.0 Inhibition of Trypanosoma cruzi cruzaine pre-incubated for 10 mins 20961766
Cruzipain IC50 = 147.91 nM 6.83 Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... 35334448
Cruzipain IC50 = 147.0 nM 6.83 Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... 35334448
Trypanosoma cruzi IC50 = 630.0 nM 6.2 Antitrypanosomal activity against intracellular amastigotes stage of recombinant... 26964673
Trypanosoma cruzi IC50 = 7100.0 nM 5.15 Antiparasitic activity against bloodstream trypomastigote stage of Trypanosoma c... 26549870
Trypanosoma cruzi IC50 = 7100.0 nM 5.15 Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... 29031078
Trypanosoma cruzi IC50 = 8500.0 nM 5.07 Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi Y assessed ... 20961766
Trypanosoma cruzi IC50 = 39500.0 nM 4.4 Antitrypanosomal activity against trypomastigotes of Trypanosoma cruzi Y assesse... 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 Cruzipain 3
20961766 10.1016/j.bmc.2010.09.056 Trypanosoma cruzi 3
26549870 10.1016/j.bmc.2015.10.048 Cruzipain 2
37054562 10.1016/j.ejmech.2023.115345 Cruzipain 2
12061873 10.1021/jm010459j Cruzipain 1
12061873 10.1021/jm010459j Trypanosoma cruzi 1
20961766 10.1016/j.bmc.2010.09.056 ADMET 1
26549870 10.1016/j.bmc.2015.10.048 J774 1
26549870 10.1016/j.bmc.2015.10.048 Trypanosoma cruzi 1
26549870 10.1016/j.bmc.2015.10.048 Unchecked 1
26964673 10.1016/j.bmc.2016.02.027 HepG2 1
26964673 10.1016/j.bmc.2016.02.027 ADMET 1
26964673 10.1016/j.bmc.2016.02.027 Trypanosoma cruzi 1
29031078 10.1016/j.ejmech.2017.09.047 Trypanosoma cruzi 1
29031078 10.1016/j.ejmech.2017.09.047 J774 1

Data from ChEMBL 36 via Core Engine