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Compound Detail

CHEMBL416771

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C/C(=N\NC(N)=S)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL416771
Phase Preclinical
Structure Type MOL
InChI Key RIFVPOHZBSIFRL-IZZDOVSWSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

194.3
MW (Da)
0.64
ALogP
3
HBA
2
HBD
63.3
PSA (Ų)
0.41
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 C8H10N4S
MW 194.26
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -2.18

Activity Summary

IC50 11 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 5.86 5.5867 1390.0 3
KB
CHEMBL398
 IC50 5.52 5.52 3000.0 1
SK-N-MC
CHEMBL614163
 IC50 5.45 5.45 3530.0 2
Leishmania amazonensis
CHEMBL612877
 IC50 4.7 4.7 19990.0 1
K562
CHEMBL385
 IC50 4.53 4.53 29740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 1390.0 nM 5.86 Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... 37062170
Trypanosoma cruzi IC50 = 2800.0 nM 5.55 Antitrypanosomal activity against trypomastigote forms of Trypanosoma cruzi Y in... 25147146
KB IC50 = 3000.0 nM 5.52 Cytotoxicity against human KB cells after 48 hrs by crystal violet staining base... 21812420
SK-N-MC IC50 = 3530.0 nM 5.45 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19216562
SK-N-MC IC50 = 3530.0 nM 5.45 Antiproliferative activity against human SK-N-MC cells 19601577
Trypanosoma cruzi IC50 = 4500.0 nM 5.35 Trypanocidal activity against epimastigote forms of Trypanosoma cruzi Y assessed... 25147146
Leishmania amazonensis IC50 = 19990.0 nM 4.7 Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast... 37062170
K562 IC50 = 29740.0 nM 4.53 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 20434816

Literature References

PubMed DOI Target Context # Activities
37062170 10.1016/j.ejmech.2023.115310 ADMET 4
30523084 10.1126/science.aat9446 Plasmodium berghei 4
2016717 10.1021/jm00108a027 Brugia pahangi 3
376848 10.1021/jm00193a020 Mus musculus 3
2016717 10.1021/jm00108a027 Acanthocheilonema viteae 2
25147146 10.1016/j.ejmech.2014.08.012 Trypanosoma cruzi 2
25147146 10.1016/j.ejmech.2014.08.012 Cruzipain 2
37062170 10.1016/j.ejmech.2023.115310 Trypanosoma cruzi 2
37062170 10.1016/j.ejmech.2023.115310 Leishmania amazonensis 2
19216562 10.1021/jm801585u Serotransferrin 2
19216562 10.1021/jm801585u SK-N-MC 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
15163200 10.1021/jm030549j Plasmodium falciparum 1
19216562 10.1021/jm801585u No relevant target 1
15163200 10.1021/jm030549j Trypanosoma brucei rhodesiense 1
15163200 10.1021/jm030549j Rhodesain 1
15163200 10.1021/jm030549j Cruzipain 1
20163897 10.1016/j.ejmech.2010.01.028 Unchecked 1
20434816 10.1016/j.ejmech.2010.04.009 K562 1
11055329 10.1016/s0960-894x(00)00446-7 Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine