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Compound Detail

CHEMBL4852008

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COc1cc(Cc2n[nH]c(=S)n(/N=C/c3cc4ccc(OCc5ccccc5)cc4nc3Cl)c2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852008
Phase Preclinical
Structure Type MOL
InChI Key YFAWAYVKXZMWDT-KPGMTVGESA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

604.1
MW (Da)
5.58
ALogP
10
HBA
1
HBD
112.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H26ClN5O5S
MW 604.09
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.04

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.92 6.92 120.0 1
RAW264.7
CHEMBL612557
 IC50 5.69 5.244 2030.0 5
Unchecked
CHEMBL612545
 IC50 5.47 5.47 3390.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 120.0 nM 6.92 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
RAW264.7 IC50 = 2030.0 nM 5.69 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
Unchecked IC50 = 3390.0 nM 5.47 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
RAW264.7 IC50 = 4360.0 nM 5.36 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
RAW264.7 IC50 = 6110.0 nM 5.21 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
RAW264.7 IC50 = 6760.0 nM 5.17 Inhibition of LPS-induced NO production in mouse RAW264.7 cells preincubated for... 33892270
Prostaglandin G/H synthase 1 IC50 = 7700.0 nM 5.11 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 16020.0 nM 4.79 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 11
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