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Compound Detail

CHEMBL241902

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CN(C)c1ccc(/C=N/NC(N)=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241902
Phase Preclinical
Structure Type MOL
InChI Key MUDHKEQEBJQRRG-KPKJPENVSA-N
9
Targets
15
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
0.92
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.45
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 C10H14N4S
MW 222.32
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -2.16

Activity Summary

IC50 8 meas. best 6.9
EC50 4 meas. best 5.95
Ki 3 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 6.91 6.91 122.0 1
Urease
CHEMBL4161
 IC50 6.9 6.9 127.0 1
Unchecked
CHEMBL612545
 IC50 6.44 6.44 360.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 Ki 6.01 6.01 970.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.95 5.86 1120.0 2
Tyrosinase
CHEMBL3318
 IC50 5.81 5.755 1540.0 2
Tyrosinase
CHEMBL3318
 Ki 5.75 5.75 1770.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.74 5.74 1820.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.12 5.12 7500.0 1
Vaccinia virus
CHEMBL613493
 EC50 4.84 4.84 14400.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.7 4.7 19800.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.45 4.45 35350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 122.0 nM 6.91 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Urease IC50 = 127.0 nM 6.9 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Unchecked IC50 = 360.0 nM 6.44 Inhibition of pieris rapae Phenoloxidase 17258462
Amine oxidase [flavin-containing] A Ki = 970.0 nM 6.01 Competitive inhibition of MAOA (unknown origin) using varying levels of kynurami... 30568755
Hepatitis C virus EC50 = 1120.0 nM 5.95 Antiviral activity against Hepatitis C virus infected in human Huh7ET cells asse... 21376429
Tyrosinase IC50 = 1540.0 nM 5.81 Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as sub... 31015905
Hepatitis C virus EC50 = 1710.0 nM 5.77 Antiviral activity against Hepatitis C virus infected in human Huh7ET cells asse... 21376429
Tyrosinase Ki = 1770.0 nM 5.75 Mixed-type inhibition of mushroom tyrosinase using L-tyrosine as substrate by Li... 31015905
Amine oxidase [flavin-containing] A IC50 = 1820.0 nM 5.74 Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated f... 30568755
Tyrosinase IC50 = 2020.0 nM 5.7 Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate 31015905
NON-PROTEIN TARGET EC50 = 7500.0 nM 5.12 Antiviral activity against Cowpox virus (Brighton Red) infected in human HFF cel... 21376429
Vaccinia virus EC50 = 14400.0 nM 4.84 Antiviral activity against Vaccinia virus Copenhagen infected in human HFF cells... 21376429
Trypanosoma cruzi IC50 = 19800.0 nM 4.7 Antitrypanosomal activity against Trypanosoma cruzi epimastigote assessed as par... 36493616
Acetylcholinesterase IC50 = 35350.0 nM 4.45 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 30568755

Literature References

PubMed DOI Target Context # Activities
21376429 10.1016/j.ejmech.2011.02.014 Unchecked 8
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] A 5
21376429 10.1016/j.ejmech.2011.02.014 HFF 4
21376429 10.1016/j.ejmech.2011.02.014 Hepatitis C virus 4
31015905 10.1039/C9MD00005D Tyrosinase 4
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
21376429 10.1016/j.ejmech.2011.02.014 Human alphaherpesvirus 3 2
21376429 10.1016/j.ejmech.2011.02.014 Human betaherpesvirus 5 2
21376429 10.1016/j.ejmech.2011.02.014 ADMET 2
21376429 10.1016/j.ejmech.2011.02.014 NON-PROTEIN TARGET 2
21376429 10.1016/j.ejmech.2011.02.014 Vaccinia virus 2
21981981 10.1016/j.ejmech.2011.09.009 Urease 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] B 2
36493616 10.1016/j.ejmech.2022.115002 Cruzipain 1
36493616 10.1016/j.ejmech.2022.115002 Trypanosoma cruzi 1
30568755 10.1039/C8MD00399H No relevant target 1
30568755 10.1039/C8MD00399H Acetylcholinesterase 1
30568755 10.1039/C8MD00399H Unchecked 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