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Compound Detail

CHEMBL4872636

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COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cc(C)ccc4nc3O)c2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872636
Phase Preclinical
Structure Type MOL
InChI Key JAGXAWLKMJLULX-BRJLIKDPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
3.36
ALogP
10
HBA
2
HBD
123.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O5S
MW 493.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.19 7.19 65.0 1
Unchecked
CHEMBL612545
 IC50 5.69 5.69 2060.0 1
RAW264.7
CHEMBL612557
 IC50 5.2 5.064 6340.0 5
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.94 4.94 11500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 65.0 nM 7.19 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
Unchecked IC50 = 2060.0 nM 5.69 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
RAW264.7 IC50 = 6340.0 nM 5.2 Inhibition of LPS-induced NO production in mouse RAW264.7 cells preincubated for... 33892270
RAW264.7 IC50 = 6670.0 nM 5.18 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
RAW264.7 IC50 = 8860.0 nM 5.05 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
RAW264.7 IC50 = 11140.0 nM 4.95 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
Prostaglandin G/H synthase 1 IC50 = 11500.0 nM 4.94 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 11490.0 nM 4.94 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 8
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