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Compound Detail

CHEMBL4165401

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NC(=S)N/N=C/c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165401
Phase Preclinical
Structure Type MOL
InChI Key ZGTAYOMAARHFLW-MHWRWJLKSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

255.3
MW (Da)
2.52
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.50
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 C14H13N3S
MW 255.35
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.52

Activity Summary

EC50 1 meas. best 5.38
IC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosinase
CHEMBL3318
 IC50 5.56 5.56 2781.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 5.38 5.38 4170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosinase IC50 = 2781.0 nM 5.56 Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in d... 28865277
Trypanosoma cruzi EC50 = 4170.0 nM 5.38 Antitrypanosomal activity against Trypanosoma cruzi amastigote form infected in ... 29407968

Literature References

PubMed DOI Target Context # Activities
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 4
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
28865277 10.1016/j.ejmech.2017.08.033 Tyrosinase 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