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Compound Detail

CHEMBL4862389

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Cc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4cccs4)c3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862389
Phase Preclinical
Structure Type MOL
InChI Key BPYFANKHPVYYMS-KEBDBYFISA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.40
ALogP
8
HBA
2
HBD
96.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5O2S2
MW 409.50
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.97

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.96 6.96 110.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2380.0 1
RAW264.7
CHEMBL612557
 IC50 5.47 4.988 3400.0 5
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 110.0 nM 6.96 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
Unchecked IC50 = 2380.0 nM 5.62 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
RAW264.7 IC50 = 3400.0 nM 5.47 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 33892270
RAW264.7 IC50 = 7130.0 nM 5.15 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
Prostaglandin G/H synthase 1 IC50 = 9000.0 nM 5.05 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 10940.0 nM 4.96 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
RAW264.7 IC50 = 11800.0 nM 4.93 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
RAW264.7 IC50 = 36810.0 nM 4.43 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 6
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