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Compound Detail

CHEMBL242115

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COc1ccc(/C=N/NC(N)=S)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242115
Phase Preclinical
Structure Type MOL
InChI Key QUQXICHUDASLHF-WUXMJOGZSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
0.87
ALogP
4
HBA
2
HBD
68.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13N3O2S
MW 239.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2700.0 nM 5.57 Inhibition of pieris rapae Phenoloxidase 17258462

Literature References

PubMed DOI Target Context # Activities
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 4
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2D6 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 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 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 1
29407968 10.1016/j.ejmech.2018.01.043 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18222568 10.1016/j.ejmech.2007.11.012 PBMC 1
18222568 10.1016/j.ejmech.2007.11.012 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine