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Compound Detail

CHEMBL241894

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COc1cccc(/C=N/NC(N)=S)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241894
Phase Preclinical
Structure Type MOL
InChI Key FRKKQKDSWAUADS-IZZDOVSWSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
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

First in Class Prodrug

Extended Properties

Molecular Formula C9H11N3OS
MW 209.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.96

Activity Summary

IC50 4 meas. best 6.75
Ki 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 Ki 6.9 6.9 127.0 1
Urease
CHEMBL4161
 IC50 6.75 6.75 177.0 1
Unchecked
CHEMBL612545
 IC50 5.72 5.72 1920.0 1
B16
CHEMBL381
 IC50 4.81 4.81 15400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease Ki = 127.0 nM 6.9 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Urease IC50 = 177.0 nM 6.75 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 21981981
Unchecked IC50 = 1920.0 nM 5.72 Inhibition of pieris rapae Phenoloxidase 17258462
B16 IC50 = 15400.0 nM 4.81 Inhibition of melanogenesis in mouse B16 cells 20863702

Literature References

PubMed DOI Target Context # Activities
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

Data from ChEMBL 36 via Core Engine