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Compound Detail

CHEMBL242113

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

Basic Information

ChEMBL ID CHEMBL242113
Phase Preclinical
Structure Type MOL
InChI Key IKDRFCOUGSBGNI-BJMVGYQFSA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

195.2
MW (Da)
0.56
ALogP
3
HBA
3
HBD
70.6
PSA (Ų)
0.37
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 C8H9N3OS
MW 195.25
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 6.39
Ki 3 meas. best 6.41
EC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 6.41 6.41 391.0 1
Tyrosinase
CHEMBL3318
 IC50 6.39 5.9767 410.0 3
Unchecked
CHEMBL612545
 IC50 6.36 6.36 440.0 1
Urease
CHEMBL4161
 IC50 6.17 6.17 682.0 1
Tyrosinase
CHEMBL3318
 Ki 5.55 5.55 2820.0 1
Sterol carrier protein 2
CHEMBL3588733
 EC50 5.3 5.3 5000.0 1
B16
CHEMBL381
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 391.0 nM 6.41 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Tyrosinase IC50 = 410.0 nM 6.39 Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 ... 31015905
Unchecked IC50 = 440.0 nM 6.36 Inhibition of pieris rapae Phenoloxidase 17258462
Urease IC50 = 682.0 nM 6.17 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Tyrosinase IC50 = 760.0 nM 6.12 Inhibition of mushroom tyrosinase monophenolase activity using L-tyrosine as sub... 31015905
Tyrosinase Ki = 2820.0 nM 5.55 Reversible inhibition of mushroom tyrosinase after 10 mins by Lineweaver-Burk pl... 31015905
Tyrosinase IC50 = 3800.0 nM 5.42 Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate... 31015905
Sterol carrier protein 2 EC50 = 5000.0 nM 5.3 Inhibition of NBD-cholesterol binding to recombinant Aedes aegypti SCP-2 protein... 26087027
B16 IC50 = 17500.0 nM 4.76 Inhibition of melanogenesis in mouse B16 cells 20863702

Literature References

PubMed DOI Target Context # Activities
31015905 10.1039/C9MD00005D Tyrosinase 5
28583798 10.1016/j.bmcl.2017.05.057 Mushroom tyrosinase 5
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 4
20863702 10.1016/j.bmcl.2010.08.114 B16 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] B 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] A 2
26087027 10.1016/j.ejmech.2015.04.061 Sterol carrier protein 2 2
26087027 10.1016/j.ejmech.2015.04.061 Aedes aegypti 2
21981981 10.1016/j.ejmech.2011.09.009 Urease 2
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
26087027 10.1016/j.ejmech.2015.04.061 ADMET 1
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 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
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 1A2 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C9 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C19 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2D6 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 3A4 1
29407968 10.1016/j.ejmech.2018.01.043 A549 1

Data from ChEMBL 36 via Core Engine