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Compound Detail

CHEMBL4857790

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Cc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857790
Phase Preclinical
Structure Type MOL
InChI Key RJLFFORRWAKCPP-WSDLNYQXSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
3.34
ALogP
7
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 C21H17N5O2S
MW 403.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

IC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.55 6.55 280.0 1
Unchecked
CHEMBL612545
 IC50 5.58 5.58 2660.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.23 5.23 5900.0 1
RAW264.7
CHEMBL612557
 IC50 5.14 4.734 7310.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 280.0 nM 6.55 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
Unchecked IC50 = 2660.0 nM 5.58 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
Prostaglandin G/H synthase 1 IC50 = 5900.0 nM 5.23 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 7310.0 nM 5.14 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
RAW264.7 IC50 = 13540.0 nM 4.87 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
RAW264.7 IC50 = 21260.0 nM 4.67 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
RAW264.7 IC50 = 30290.0 nM 4.52 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 33892270
RAW264.7 IC50 = 33490.0 nM 4.47 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