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Compound Detail

CHEMBL143370

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C[S+]([O-])c1cccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143370
Phase Preclinical
Structure Type MOL
InChI Key ASWWEASHSSNEMM-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
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 -1.43

Activity Summary

IC50 9 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 6.0 5.1225 1000.0 4
ADMET
CHEMBL612558
 IC50 6.0 5.315 1000.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.68 5.68 2100.0 1
Homo sapiens
CHEMBL372
 IC50 5.39 4.93 4100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1000.0 nM 6.0 Inhibition of the release of interleukin-1-beta from peripheral blood mononuclea... 12361396
MAP kinase p38 IC50 = 1000.0 nM 6.0 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
Mitogen-activated protein kinase 14 IC50 = 2100.0 nM 5.68 Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK) 12361396
Homo sapiens IC50 = 4100.0 nM 5.39 Ability to inhibit the release of interleukin-1-beta (IL-1 beta) from whole bloo... 12361396
MAP kinase p38 IC50 = 4100.0 nM 5.39 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
ADMET IC50 = 23500.0 nM 4.63 Inhibition of the release of tumor necrosis factor alpha from peripheral blood m... 12361396
MAP kinase p38 IC50 = 23500.0 nM 4.63 Inhibition of p38 MAP kinase related TNF-alpha release from peripheral blood mon... 12061876
Homo sapiens IC50 = 33500.0 nM 4.47 Ability to inhibit the release of tumor necrosis factor alpha (TNF-alpha) from w... 12361396
MAP kinase p38 IC50 = 33500.0 nM 4.47 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
12361396 10.1021/jm020873z Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine