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Compound Detail

CHEMBL242104

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COc1cc(/C=N/NC(N)=S)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242104
Phase Preclinical
Structure Type MOL
InChI Key FJQYXPHDGKUTQE-VZUCSPMQSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
0.57
ALogP
4
HBA
3
HBD
79.9
PSA (Ų)
0.40
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 C9H11N3O2S
MW 225.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.04

Activity Summary

IC50 5 meas. best 6.97
Ki 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Matrix metalloproteinase-9
CHEMBL321
 IC50 6.97 6.97 105.8 1
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3300.0 1
Tyrosinase
CHEMBL3318
 IC50 5.25 5.25 5680.0 1
Mushroom tyrosinase
CHEMBL6066154
 Ki 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Matrix metalloproteinase-9 IC50 = 105.82 nM 6.97 Inhibition of MMP9 (unknown origin) by colorimetric assay 34116327
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of pieris rapae Phenoloxidase 17258462
Tyrosinase IC50 = 5680.0 nM 5.25 Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 ... 31015905
Mushroom tyrosinase Ki = 60000.0 nM 4.22 Competitive inhibition of Agaricus bisporus tyrosinase assessed as reduction in ... 28583798

Literature References

PubMed DOI Target Context # Activities
28583798 10.1016/j.bmcl.2017.05.057 Mushroom tyrosinase 14
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma brucei 4
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 2C19 1
34116327 10.1016/j.ejmech.2021.113558 Matrix metalloproteinase-9 1
29407968 10.1016/j.ejmech.2018.01.043 Pteridine reductase, putative 1
29407968 10.1016/j.ejmech.2018.01.043 U2OS 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 2C9 1
29407968 10.1016/j.ejmech.2018.01.043 Cytochrome P450 1A2 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 Leishmania infantum 1
29407968 10.1016/j.ejmech.2018.01.043 Trypanosoma cruzi 1
18222568 10.1016/j.ejmech.2007.11.012 PBMC 1

Data from ChEMBL 36 via Core Engine