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Compound Detail

CHEMBL4210646

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NC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210646
Phase Preclinical
Structure Type MOL
InChI Key PRIZDNPCWVBWPG-UFWORHAWSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

354.3
MW (Da)
3.74
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H13Cl2N3OS
MW 354.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.80

Activity Summary

EC50 5 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.96 6.32 110.0 3
Trypanosoma cruzi
CHEMBL368
 EC50 5.88 5.88 1310.0 1
Leishmania infantum
CHEMBL612848
 EC50 5.21 5.21 6140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 110.0 nM 6.96 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968
Trypanosoma brucei EC50 = 440.0 nM 6.36 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968
Trypanosoma cruzi EC50 = 1310.0 nM 5.88 Antitrypanosomal activity against Trypanosoma cruzi amastigote form infected in ... 29407968
Trypanosoma brucei EC50 = 2310.0 nM 5.64 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968
Leishmania infantum EC50 = 6140.0 nM 5.21 Antileishmanial activity against Leishmania infantum amastigote form after 72 hr... 29407968

Literature References

PubMed DOI Target Context # Activities
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 10
29407968 10.1016/j.ejmech.2018.01.043 Unchecked 3
29407968 10.1016/j.ejmech.2018.01.043 Leishmania infantum 2
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 2
29407968 10.1016/j.ejmech.2018.01.043 THP-1 2
29407968 10.1016/j.ejmech.2018.01.043 U2OS 2
29407968 10.1016/j.ejmech.2018.01.043 A549 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.2018.01.043 786-0 1
29407968 10.1016/j.ejmech.2018.01.043 WI-38 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

Data from ChEMBL 36 via Core Engine