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Compound Detail

CHEMBL111456

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C[S+]([O-])c1ccc(CSc2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111456
Phase Preclinical
Structure Type MOL
InChI Key PRYUWQSCZBKGMW-UHFFFAOYSA-N
7
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
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 -1.36

Activity Summary

IC50 24 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 5.898 4.0 5
MAP kinase p38
CHEMBL2094115
 IC50 6.42 5.518 380.0 10
ADMET
CHEMBL612558
 IC50 6.42 6.19 380.0 2
Blood
CHEMBL613416
 IC50 6.42 5.94 380.0 3
PBMC
CHEMBL613107
 IC50 6.06 6.06 880.0 1
Homo sapiens
CHEMBL372
 IC50 5.56 5.125 2780.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of p38 MAPK 18578517
ADMET IC50 = 380.0 nM 6.42 Inhibition of the release of interleukin-1-beta from peripheral blood mononuclea... 12361396
MAP kinase p38 IC50 = 380.0 nM 6.42 Inhibitory activity against induction of IL-1-beta release in PBMCs 12852754
Blood IC50 = 380.0 nM 6.42 Inhibition of IL1-beta release in human whole blood 18578517
MAP kinase p38 IC50 = 880.0 nM 6.06 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
PBMC IC50 = 880.0 nM 6.06 Inhibition of IL1 release in human PBMC 18077363
ADMET IC50 = 1100.0 nM 5.96 Inhibition of the release of tumor necrosis factor alpha from peripheral blood m... 12361396
MAP kinase p38 IC50 = 1100.0 nM 5.96 Inhibitory activity against TNF-alpha release in PBM cells 12852754
Blood IC50 = 1100.0 nM 5.96 Inhibition of TNFalpha release in human whole blood 18578517
Unchecked IC50 = 2780.0 nM 5.56 Inhibition of TNFalpha release in human peripheral blood mononuclear cells 18077363
MAP kinase p38 IC50 = 2780.0 nM 5.56 Inhibition of p38 MAP kinase related interleukin (IL1-beta (cytokine) release fr... 12061876
MAP kinase p38 IC50 = 2780.0 nM 5.56 Inhibition of p38-related IL1-beta release by whole blood cells at 10 e-4 to 10 ... 12852754
Homo sapiens IC50 = 2780.0 nM 5.56 Ability to inhibit the release of interleukin-1-beta (IL-1 beta) from whole bloo... 12361396
MAP kinase p38 IC50 = 3650.0 nM 5.44 Inhibition of p38 MAP kinase related TNF-alpha release from peripheral blood mon... 12061876
Blood IC50 = 3650.0 nM 5.44 Inhibition of TNFalpha release in human whole blood 18077363
Unchecked IC50 = 3650.0 nM 5.44 Inhibition of TNFalpha release in human peripheral blood mononuclear cells 18077363
Mitogen-activated protein kinase 14 IC50 = 4000.0 nM 5.4 Inhibition of Mitogen-activated protein kinase p38 (P38 MAPK) 12361396
MAP kinase p38 IC50 = 4000.0 nM 5.4 Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... 12852754
MAP kinase p38 IC50 = 4000.0 nM 5.4 Inhibition of Mitogen-activated protein kinase p38 12061876
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of p38 MAP kinase 18077363

Literature References

PubMed DOI Target Context # Activities
12852754 10.1021/jm030766k MAP kinase p38 5
12061876 10.1021/jm011098a MAP kinase p38 5
18077363 10.1073/pnas.0708800104 Unchecked 4
18077363 10.1073/pnas.0708800104 Blood 2
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
18578517 10.1021/jm701529q Blood 2
12361396 10.1021/jm020873z ADMET 2
12361396 10.1021/jm020873z Homo sapiens 2
12852754 10.1021/jm030766k Cytochrome P450 3A4 1
12852754 10.1021/jm030766k Cytochrome P450 2D6 1
12852754 10.1021/jm030766k Cytochrome P450 2C19 1
12852754 10.1021/jm030766k Cytochrome P450 2C9 1
18077363 10.1073/pnas.0708800104 PBMC 1
12852754 10.1021/jm030766k Cytochrome P450 1A2 1
18578517 10.1021/jm701529q Unchecked 1
18077363 10.1073/pnas.0708800104 5'-AMP-activated protein kinase catalytic subunit alpha-2 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 25 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type 1G 1
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1

Data from ChEMBL 36 via Core Engine