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Compound Detail

CHEMBL218962

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Nc1ccccc1Nc1ccc2c(c1)CCc1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218962
Phase Preclinical
Structure Type MOL
InChI Key VMANCBCSTYKPPA-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
4.34
ALogP
3
HBA
2
HBD
55.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O
MW 314.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.41

Activity Summary

IC50 7 meas. best 7.3
Kd 1 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 8.12 8.12 7.6 1
MAP kinase p38
CHEMBL2094115
 IC50 7.3 7.3 50.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.3 6.74 50.0 5
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 7.6 nM 8.12 Inhibition of non-phosphorylated human N-terminal His-P38alpha overexpressed in ... 22198732
Unchecked IC50 = 50.0 nM 7.3 Inhibition of p38 assessed as rate of ATF-2 phosphorylation by immunosorbent non... 20418099
Mitogen-activated protein kinase 14 IC50 = 50.0 nM 7.3 Inhibition of MAP kinase p38alpha assessed as phosphorylation of ATF-2 22897496
MAP kinase p38 IC50 = 50.0 nM 7.3 Inhibition of MAPK p38 (unknown origin) 29133046
Mitogen-activated protein kinase 14 IC50 = 100.0 nM 7.0 Inhibition of p38alpha MAPK by cell-free enzyme immunosorbent assay 19253982
Mitogen-activated protein kinase 14 IC50 = 100.0 nM 7.0 Inhibition of non-phosphorylated human N-terminal His-P38alpha overexpressed in ... 22198732
Mitogen-activated protein kinase 14 IC50 = 104.0 nM 6.98 Inhibition of p38 alpha 17181176
Mitogen-activated protein kinase 14 IC50 = 3800.0 nM 5.42 Inhibition of P38alpha in human THP-1 cells incubated for 30 mins by whole blood... 22198732

Literature References

PubMed DOI Target Context # Activities
22198732 10.1038/nchembio.761 Epidermal growth factor receptor 11
22198732 10.1038/nchembio.761 Tyrosine-protein kinase ABL1 9
22198732 10.1038/nchembio.761 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 9
22198732 10.1038/nchembio.761 Mast/stem cell growth factor receptor Kit 6
22198732 10.1038/nchembio.761 Receptor-type tyrosine-protein kinase FLT3 6
22198732 10.1038/nchembio.761 Mitogen-activated protein kinase 14 4
22198732 10.1038/nchembio.761 Proto-oncogene tyrosine-protein kinase receptor Ret 4
22198732 10.1038/nchembio.761 Hepatocyte growth factor receptor 3
22198732 10.1038/nchembio.761 Serine/threonine-protein kinase B-raf 2
22198732 10.1038/nchembio.761 Tyrosine-protein kinase JAK1 2
22198732 10.1038/nchembio.761 Ribosomal protein S6 kinase alpha-1 2
22198732 10.1038/nchembio.761 Fibroblast growth factor receptor 3 2
22198732 10.1038/nchembio.761 Ribosomal protein S6 kinase alpha-5 2
22198732 10.1038/nchembio.761 Ribosomal protein S6 kinase alpha-6 2
22198732 10.1038/nchembio.761 Ribosomal protein S6 kinase alpha-4 2
19253982 10.1021/jm801291f No relevant target 2
22198732 10.1038/nchembio.761 Non-receptor tyrosine-protein kinase TYK2 2
22198732 10.1038/nchembio.761 Ribosomal protein S6 kinase alpha-2 2
22198732 10.1038/nchembio.761 Tyrosine-protein kinase ZAP-70 1
22198732 10.1038/nchembio.761 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine