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

CHEMBL358814

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
C[S+]([O-])c1ccccc1CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL358814
Phase Preclinical
Structure Type MOL
InChI Key KRRCAAGRJZQAMA-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.31
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18FN3OS2
MW 423.54
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

IC50 8 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 6.05 5.1475 900.0 4
ADMET
CHEMBL612558
 IC50 6.05 5.435 900.0 2
Homo sapiens
CHEMBL372
 IC50 5.4 4.86 4000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 900.0 nM 6.05 Inhibition of the release of interleukin-1-beta from peripheral blood mononuclea... 12361396
MAP kinase p38 IC50 = 900.0 nM 6.05 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
Homo sapiens IC50 = 4000.0 nM 5.4 Ability to inhibit the release of interleukin-1-beta (IL-1 beta) from whole bloo... 12361396
MAP kinase p38 IC50 = 4000.0 nM 5.4 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
ADMET IC50 = 15000.0 nM 4.82 Inhibition of the release of tumor necrosis factor alpha from peripheral blood m... 12361396
MAP kinase p38 IC50 = 15000.0 nM 4.82 Inhibition of p38 MAP kinase related TNF-alpha release from peripheral blood mon... 12061876
Homo sapiens IC50 = 47500.0 nM 4.32 Ability to inhibit the release of tumor necrosis factor alpha (TNF-alpha) from w... 12361396
MAP kinase p38 IC50 = 47500.0 nM 4.32 Inhibition of p38 MAP kinase related TNF-alpha release from human whole blood 12061876

Literature References

PubMed DOI Target Context # Activities
12061876 10.1021/jm011098a MAP kinase p38 4
12361396 10.1021/jm020873z ADMET 2
12361396 10.1021/jm020873z Homo sapiens 2

Data from ChEMBL 36 via Core Engine