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Compound Detail

CHEMBL111364

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)c3ccccc3)c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111364
Phase Preclinical
Structure Type MOL
InChI Key VXPWQNBKEIVYIS-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
6.17
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.38
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 C23H21FN4S
MW 404.51
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 7.41 6.44 39.0 5
PBMC
CHEMBL613107
 IC50 7.41 7.105 39.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 IC50 6.42 6.42 380.0 1
Blood
CHEMBL613416
 IC50 5.36 5.36 4330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 IC50 = 39.0 nM 7.41 Inhibitory activity against induction of IL-1-beta release in PBMCs 12852754
PBMC IC50 = 39.0 nM 7.41 Inhibition of LPS-stimulated IL1 release in human PBMC 18077363
MAP kinase p38 IC50 = 160.0 nM 6.8 Inhibitory activity against TNF-alpha release in PBM cells 12852754
PBMC IC50 = 160.0 nM 6.8 Inhibition of LPS-stimulated TNFalpha release in human PBMC 18077363
MAP kinase p38 IC50 = 380.0 nM 6.42 Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... 12852754
Mitogen-activated protein kinase 14 IC50 = 380.0 nM 6.42 Inhibition of p38alpha 18077363
Unchecked IC50 = 380.0 nM 6.42 Inhibition of p38 MAPK 18578517
MAP kinase p38 IC50 = 990.0 nM 6.0 Inhibition of p38-related IL1-beta release by whole blood cells at 10 e-4 to 10 ... 12852754
MAP kinase p38 IC50 = 2700.0 nM 5.57 Inhibition of p38-related TNF-alpha release by whole blood cells at 10 e-4 to 10... 12852754
Blood IC50 = 4330.0 nM 5.36 Inhibition of TNFalpha release in human whole blood 18578517
Blood IC50 = 4330.0 nM 5.36 Inhibition of IL1-beta release in human whole blood 18578517

Literature References

PubMed DOI Target Context # Activities
12852754 10.1021/jm030766k MAP kinase p38 5
23398362 10.1042/bj20121418 cGMP-dependent protein kinase 1 4
23398362 10.1042/bj20121418 Insulin-like growth factor 1 receptor 4
23398362 10.1042/bj20121418 Serine/threonine-protein kinase mTOR 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase HCK 4
23398362 10.1042/bj20121418 Protein kinase C beta type 4
23398362 10.1042/bj20121418 Cyclin-dependent kinase 5/CDK5 activator 1 4
23398362 10.1042/bj20121418 Tyrosine-protein kinase Lck 4
23398362 10.1042/bj20121418 Insulin receptor 4
23398362 10.1042/bj20121418 Ephrin type-A receptor 4 2
23398362 10.1042/bj20121418 Death-associated protein kinase 1 2
23398362 10.1042/bj20121418 Tyrosine-protein kinase ABL2 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase Nek7 2
23398362 10.1042/bj20121418 SRSF protein kinase 3 2
23398362 10.1042/bj20121418 Serine/threonine-protein kinase MARK1 2
18578517 10.1021/jm701529q Blood 2
23398362 10.1042/bj20121418 Fibroblast growth factor receptor 3 2
23398362 10.1042/bj20121418 Mitogen-activated protein kinase 10 2
34818008 10.1021/acs.jmedchem.1c01173 Unchecked 2
23398362 10.1042/bj20121418 Inhibitor of nuclear factor kappa-B kinase subunit alpha 2

Data from ChEMBL 36 via Core Engine