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Compound Detail

CHEMBL4853361

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COc1ccc2cc(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)c(O)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853361
Phase Preclinical
Structure Type MOL
InChI Key NVJQOGNFLNQVIF-WSDLNYQXSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.04
ALogP
8
HBA
2
HBD
105.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N5O3S
MW 419.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.14 7.14 73.0 1
Unchecked
CHEMBL612545
 IC50 5.63 5.63 2320.0 1
RAW264.7
CHEMBL612557
 IC50 5.44 5.172 3600.0 5
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 73.0 nM 7.14 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
Unchecked IC50 = 2320.0 nM 5.63 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
RAW264.7 IC50 = 3600.0 nM 5.44 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
RAW264.7 IC50 = 3780.0 nM 5.42 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
RAW264.7 IC50 = 7360.0 nM 5.13 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
RAW264.7 IC50 = 8410.0 nM 5.08 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 33892270
Prostaglandin G/H synthase 1 IC50 = 10200.0 nM 4.99 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 16060.0 nM 4.79 Inhibition of LPS-induced NO production in mouse RAW264.7 cells preincubated for... 33892270

Literature References

PubMed DOI Target Context # Activities
33892270 10.1016/j.ejmech.2021.113457 RAW264.7 9
33892270 10.1016/j.ejmech.2021.113457 Prostaglandin G/H synthase 2 2
33892270 10.1016/j.ejmech.2021.113457 Unchecked 2
33892270 10.1016/j.ejmech.2021.113457 Prostaglandin G/H synthase 1 1

Data from ChEMBL 36 via Core Engine