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Compound Detail

CHEMBL398205

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COc1ccccc1/C=N/NC(N)=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398205
Phase Preclinical
Structure Type MOL
InChI Key LHIPHJZPFNPALV-IZZDOVSWSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

209.3
MW (Da)
0.86
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.44
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 C9H11N3OS
MW 209.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.88

Activity Summary

IC50 3 meas. best 4.79
EC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 EC50 4.82 4.82 15000.0 1
B16
CHEMBL381
 IC50 4.79 4.79 16100.0 1
Unchecked
CHEMBL612545
 IC50 4.67 4.67 21600.0 1
Trypanosoma brucei
CHEMBL612849
 EC50 4.5 4.5 31500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi EC50 = 15000.0 nM 4.82 Antitrypanosomal activity against Trypanosoma cruzi amastigote form infected in ... 29407968
B16 IC50 = 16100.0 nM 4.79 Inhibition of melanogenesis in mouse B16 cells 20863702
Unchecked IC50 = 21600.0 nM 4.67 Inhibition of pieris rapae Phenoloxidase 17258462
Trypanosoma brucei EC50 = 31500.0 nM 4.5 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
20863702 10.1016/j.bmcl.2010.08.114 B16 2
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
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 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 Unchecked 1
29407968 10.1016/j.ejmech.2018.01.043 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine