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Compound Detail

CHEMBL4862415

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CC(C)Oc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862415
Phase Preclinical
Structure Type MOL
InChI Key IFIDULYQQMVRGK-ZMOGYAJESA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.81
ALogP
8
HBA
2
HBD
105.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O3S
MW 447.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 7 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.5 6.5 320.0 1
RAW264.7
CHEMBL612557
 IC50 6.38 5.3625 420.0 4
Unchecked
CHEMBL612545
 IC50 5.46 5.46 3490.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 320.0 nM 6.5 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
RAW264.7 IC50 = 420.0 nM 6.38 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
RAW264.7 IC50 = 1910.0 nM 5.72 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
Unchecked IC50 = 3490.0 nM 5.46 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
Prostaglandin G/H synthase 1 IC50 = 6600.0 nM 5.18 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 12920.0 nM 4.89 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
RAW264.7 IC50 = 34600.0 nM 4.46 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 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