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Compound Detail

CHEMBL4206286

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COc1ccc(-c2cccc(/C=N/NC(N)=S)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206286
Phase Preclinical
Structure Type MOL
InChI Key SCOHVNOUSXVLNX-VCHYOVAHSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
2.54
ALogP
4
HBA
2
HBD
68.9
PSA (Ų)
0.50
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 C16H17N3O2S
MW 315.40
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.19

Activity Summary

EC50 4 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 EC50 6.23 5.5633 590.0 3
Trypanosoma cruzi
CHEMBL368
 EC50 4.53 4.53 29500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei EC50 = 590.0 nM 6.23 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968
Trypanosoma brucei EC50 = 4720.0 nM 5.33 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968
Trypanosoma brucei EC50 = 7450.0 nM 5.13 Antitrypanosomal activity against Trypanosoma brucei Lister 427 bloodstream form... 29407968
Trypanosoma cruzi EC50 = 29500.0 nM 4.53 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 10
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 2
29407968 10.1016/j.ejmech.2018.01.043 A549 2
29407968 10.1016/j.ejmech.2018.01.043 Unchecked 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 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 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