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Compound Detail

CHEMBL13972

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N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13972
Phase Preclinical
Structure Type MOL
InChI Key JQHSODWZKVGCLV-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.73
ALogP
7
HBA
1
HBD
88.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21FN6O
MW 440.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.75 6.75 177.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 177.0 nM 6.75 Inhibitory concentration against mitogen-activated protein kinase p38 alpha 11354358
Mitogen-activated protein kinase 14 IC50 = 177.83 nM 6.75 Inhibition of p38alpha 17706839
Mitogen-activated protein kinase 14 IC50 = 177.0 nM 6.75 Inhibition of p38alpha 17706839

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase D2 2
- 10.6019/CHEMBL1961873 RAC-alpha serine/threonine-protein kinase 2
- 10.6019/CHEMBL1961873 Protein kinase C alpha type 2
- 10.6019/CHEMBL1961873 cAMP-dependent protein kinase catalytic subunit alpha 2
- 10.6019/CHEMBL2007661 Serine/threonine-protein kinase TBK1 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase beta-1 2
- 10.6019/CHEMBL1961873 Ribosomal protein S6 kinase alpha-5 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase MRCK beta 2
- 10.6019/CHEMBL1961873 Rhodopsin kinase GRK7 2

Data from ChEMBL 36 via Core Engine