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Compound Detail

CHEMBL415311

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

Basic Information

ChEMBL ID CHEMBL415311
Phase Preclinical
Structure Type MOL
InChI Key OMVGKAWQTXZISA-UUILKARUSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.1
MW (Da)
2.57
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.36
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 C8H7Cl2N3S
MW 248.14
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.64

Activity Summary

IC50 7 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cruzipain
CHEMBL3563
 IC50 7.09 6.5543 81.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cruzipain IC50 = 81.28 nM 7.09 Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... 35334448
Cruzipain IC50 = 81.6 nM 7.09 Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed... 35334448
Cruzipain IC50 = 460.0 nM 6.34 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873
Cruzipain IC50 = 457.09 nM 6.34 Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... 35334448
Cruzipain IC50 = 460.0 nM 6.34 Inhibition of recombinant Trypanosoma cruzi Tulahuen 2 cruzain incubated for 5 m... 35334448
Cruzipain IC50 = 460.0 nM 6.34 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 460.26 nM 6.34 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562

Literature References

PubMed DOI Target Context # Activities
35334448 10.1016/j.bmc.2022.116708 Cruzipain 4
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 4
26087027 10.1016/j.ejmech.2015.04.061 Aedes aegypti 3
37054562 10.1016/j.ejmech.2023.115345 Cruzipain 2
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C9 1
29407968 10.1016/j.ejmech.2018.01.043 THP-1 1
29407968 10.1016/j.ejmech.2018.01.043 786-0 1
29407968 10.1016/j.ejmech.2018.01.043 WI-38 1
29407968 10.1016/j.ejmech.2018.01.043 A549 1
29407968 10.1016/j.ejmech.2018.01.043 Aurora kinase B 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 3A4 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2D6 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C19 1
12061873 10.1021/jm010459j Cruzipain 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 1A2 1
29407968 10.1016/j.ejmech.2018.01.043 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29407968 10.1016/j.ejmech.2018.01.043 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 1
26087027 10.1016/j.ejmech.2015.04.061 No relevant target 1
26087027 10.1016/j.ejmech.2015.04.061 ADMET 1

Data from ChEMBL 36 via Core Engine