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Compound Detail

CHEMBL91844

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N/C(S)=N/N=C/c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91844
Phase Preclinical
Structure Type MOL
InChI Key FGGWIXJNLRDBPW-VZUCSPMQSA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.1
MW (Da)
2.03
ALogP
2
HBA
2
HBD
50.7
PSA (Ų)
0.36
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 C8H8BrN3S
MW 258.14
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.52

Activity Summary

IC50 5 meas. best 6.12
EC50 1 meas. best 5.64
Ki 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 6.17 6.17 670.0 1
Urease
CHEMBL4161
 IC50 6.12 6.12 767.0 1
Cruzipain
CHEMBL3563
 IC50 5.89 5.885 1300.0 4
Trypanosoma cruzi
CHEMBL368
 EC50 5.64 5.64 2290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 670.0 nM 6.17 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Urease IC50 = 767.0 nM 6.12 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Cruzipain IC50 = 1300.0 nM 5.89 Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain... 12061873
Cruzipain IC50 = 1300.0 nM 5.89 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 1300.17 nM 5.89 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-Phe-Arg-AMC as sub... 37054562
Cruzipain IC50 = 1361.44 nM 5.87 Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrat... 37054562
Trypanosoma cruzi EC50 = 2290.0 nM 5.64 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
37054562 10.1016/j.ejmech.2023.115345 Cruzipain 3
21981981 10.1016/j.ejmech.2011.09.009 Urease 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 Cytochrome P450 2C9 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
12061873 10.1021/jm010459j Cruzipain 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 1A2 1
29407968 10.1016/j.ejmech.2018.01.043 Unchecked 1
29407968 10.1016/j.ejmech.2018.01.043 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine