Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4867950

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1c(Cc2ccccc2)n[nH]c(=S)n1/N=C/c1cc2cc(OCc3ccccc3)ccc2nc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867950
Phase Preclinical
Structure Type MOL
InChI Key YGFBHDLSZNZFIU-LQKURTRISA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

495.6
MW (Da)
4.61
ALogP
8
HBA
2
HBD
105.4
PSA (Ų)
0.25
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 C27H21N5O3S
MW 495.56
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.12

Activity Summary

IC50 8 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 7.33 7.33 47.0 1
RAW264.7
CHEMBL612557
 IC50 6.77 5.496 170.0 5
Unchecked
CHEMBL612545
 IC50 5.74 5.74 1810.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 2 IC50 = 47.0 nM 7.33 Inhibition of human recombinant COX-2 using arachidonic acid as substrate preinc... 33892270
RAW264.7 IC50 = 170.0 nM 6.77 Inhibition of LPS-induced 15(S)-HETE production in mouse RAW264.7 cells preincub... 33892270
RAW264.7 IC50 = 1020.0 nM 5.99 Antioxidant activity in mouse RAW264.7 cells assessed as inhibition of LPS-induc... 33892270
Unchecked IC50 = 1810.0 nM 5.74 Inhibition of soybean 15-LOX using arachidonic acid or linolenic acid as substra... 33892270
RAW264.7 IC50 = 7700.0 nM 5.11 Inhibition of LPS-induced IL-6 production in mouse RAW264.7 cells preincubated f... 33892270
Prostaglandin G/H synthase 1 IC50 = 12500.0 nM 4.9 Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with ... 33892270
RAW264.7 IC50 = 12750.0 nM 4.89 Inhibition of LPS-induced NO production in mouse RAW264.7 cells preincubated for... 33892270
RAW264.7 IC50 = 19190.0 nM 4.72 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 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