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Compound Detail

CHEMBL4876637

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COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4cccc(C)c4nc3Cl)c2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876637
Phase Preclinical
Structure Type MOL
InChI Key IGMIAAAJLONULO-RPPGKUMJSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

512.0
MW (Da)
4.31
ALogP
9
HBA
1
HBD
103.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN5O4S
MW 511.99
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.14

Activity Summary

IC50 8 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.8 6.8 160.0 1
RAW264.7
CHEMBL612557
 IC50 6.4 5.596 400.0 5
Unchecked
CHEMBL612545
 IC50 5.73 5.73 1860.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 160.0 nM 6.8 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
RAW264.7 IC50 = 400.0 nM 6.4 Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... 33892270
RAW264.7 IC50 = 1460.0 nM 5.84 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
RAW264.7 IC50 = 1800.0 nM 5.75 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
Unchecked IC50 = 1860.0 nM 5.73 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
RAW264.7 IC50 = 3990.0 nM 5.4 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
Prostaglandin G/H synthase 1 IC50 = 8300.0 nM 5.08 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 25780.0 nM 4.59 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 10
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