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Compound Detail

CHEMBL4203577

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CSc1ccc(/C=N/NC(N)=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203577
Phase Preclinical
Structure Type MOL
InChI Key DIOXACGFGYGYPY-IZZDOVSWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
1.58
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.35
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 C9H11N3S2
MW 225.34
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -2.36

Activity Summary

EC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 5.59 5.59 2580.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 4.35 4.35 44360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 2580.0 nM 5.59 Antitrypanosomal activity against Trypanosoma cruzi amastigote form infected in ... 29407968
Trypanosoma brucei EC50 = 44360.0 nM 4.35 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968

Literature References

PubMed DOI Target Context # Activities
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 5
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 2
29407968 10.1016/j.ejmech.2018.01.043 U2OS 2
29407968 10.1016/j.ejmech.2018.01.043 Pteridine reductase 1 1
29407968 10.1016/j.ejmech.2018.01.043 Pteridine reductase, putative 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
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C9 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 Unchecked 1
29407968 10.1016/j.ejmech.2018.01.043 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine