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Compound Detail

CHEMBL398206

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COc1ccc(/C=N/NC(N)=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398206
Phase Preclinical
Structure Type MOL
InChI Key TUNWURMRBJWUFJ-IZZDOVSWSA-N
7
Targets
18
Activities
2
Assay Types
0
PK Parameters
16
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H11N3OS
MW 209.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.81

Activity Summary

IC50 15 meas. best 6.22
Ki 3 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
Urease
CHEMBL4161
 Ki 6.09 6.09 807.0 1
Urease
CHEMBL4161
 IC50 6.05 6.05 887.0 1
Tyrosinase
CHEMBL3318
 IC50 5.83 5.5233 1480.0 3
Tyrosinase
CHEMBL3318
 Ki 5.83 5.83 1470.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.3 5.3 4990.0 1
B16
CHEMBL381
 IC50 4.82 4.82 15100.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.44 4.44 36140.0 1
Mushroom tyrosinase
CHEMBL6066154
 Ki 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 600.0 nM 6.22 Inhibition of pieris rapae Phenoloxidase 17258462
Urease Ki = 807.0 nM 6.09 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Urease IC50 = 887.0 nM 6.05 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Tyrosinase IC50 = 1480.0 nM 5.83 Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 ... 31015905
Tyrosinase Ki = 1470.0 nM 5.83 Reversible inhibition of mushroom tyrosinase after 10 mins by Lineweaver-Burk pl... 31015905
Tyrosinase IC50 = 2620.0 nM 5.58 Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate... 31015905
Amine oxidase [flavin-containing] A IC50 = 4990.0 nM 5.3 Inhibition of MAOA (unknown origin) using kynuramine as substrate preincubated f... 30568755
Tyrosinase IC50 = 7000.0 nM 5.16 Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as sub... 31015905
B16 IC50 = 15100.0 nM 4.82 Inhibition of melanogenesis in mouse B16 cells 20863702
Acetylcholinesterase IC50 = 36140.0 nM 4.44 Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... 30568755
Mushroom tyrosinase Ki = 50000.0 nM 4.3 Competitive inhibition of Agaricus bisporus tyrosinase assessed as reduction in ... 28583798

Literature References

PubMed DOI Target Context # Activities
31015905 10.1039/C9MD00005D Tyrosinase 6
28583798 10.1016/j.bmcl.2017.05.057 Mushroom tyrosinase 5
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
20863702 10.1016/j.bmcl.2010.08.114 B16 2
21981981 10.1016/j.ejmech.2011.09.009 Urease 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] B 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] A 2
17765549 10.1016/j.bmc.2007.08.014 L1210 1
17765549 10.1016/j.bmc.2007.08.014 NON-PROTEIN TARGET 1
17765549 10.1016/j.bmc.2007.08.014 CCRF-CEM 1
18222568 10.1016/j.ejmech.2007.11.012 Plasmodium falciparum 1
18222568 10.1016/j.ejmech.2007.11.012 PBMC 1
29152044 10.1021/acsmedchemlett.7b00186 Snake venom metalloproteinase neuwiedase 1
30568755 10.1039/C8MD00399H Unchecked 1
30568755 10.1039/C8MD00399H Acetylcholinesterase 1
30568755 10.1039/C8MD00399H No relevant target 1

Data from ChEMBL 36 via Core Engine