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Compound Detail

CHEMBL243187

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

Basic Information

ChEMBL ID CHEMBL243187
Phase Preclinical
Structure Type MOL
InChI Key WJUCYWPKZJPHEF-ONNFQVAWSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

211.2
MW (Da)
0.26
ALogP
4
HBA
4
HBD
90.9
PSA (Ų)
0.24
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 C8H9N3O2S
MW 211.25
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 6.54
EC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.54 6.54 290.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 4.57 4.57 27130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 290.0 nM 6.54 Inhibition of pieris rapae Phenoloxidase 17258462
Trypanosoma brucei EC50 = 27130.0 nM 4.57 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
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
30844273 10.1021/acs.jmedchem.8b01946 Poly [ADP-ribose] polymerase 1 1
30844273 10.1021/acs.jmedchem.8b01946 SK-OV-3 1
31015905 10.1039/C9MD00005D Tyrosinase 1
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 U2OS 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 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine