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Compound Detail

CHEMBL2425645

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O[C@H]1CC[C@H](Nc2nccc(-n3ncc4ccccc43)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425645
Phase Preclinical
Structure Type MOL
InChI Key DPTBYUQHDCZBPL-HDJSIYSDSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
2.53
ALogP
6
HBA
2
HBD
75.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O
MW 309.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.26 7.26 55.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.46 6.46 350.0 1
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 55.0 nM 7.26 Inhibition of human JNK1 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... 23352510
Mitogen-activated protein kinase 9 IC50 = 350.0 nM 6.46 Inhibition of human JNK2 assessed as inhibition of GST-tagged ATF2 (19 to 96) ph... 23352510
c-Jun N-terminal kinase, JNK IC50 = 2700.0 nM 5.57 Inhibition of JNK in human SW1353 cells assessed as inhibition of TNFalpha-induc... 23352510

Literature References

PubMed DOI Target Context # Activities
23352510 10.1016/j.bmcl.2012.12.047 Tyrosine-protein kinase ABL1 7
23352510 10.1016/j.bmcl.2012.12.047 Unchecked 5
23352510 10.1016/j.bmcl.2012.12.047 Receptor-type tyrosine-protein kinase FLT3 5
23352510 10.1016/j.bmcl.2012.12.047 Epidermal growth factor receptor 5
23352510 10.1016/j.bmcl.2012.12.047 Mast/stem cell growth factor receptor Kit 5
23352510 10.1016/j.bmcl.2012.12.047 Mitogen-activated protein kinase 9 2
23352510 10.1016/j.bmcl.2012.12.047 Ribosomal protein S6 kinase alpha-6 2
23352510 10.1016/j.bmcl.2012.12.047 Ribosomal protein S6 kinase alpha-5 2
23352510 10.1016/j.bmcl.2012.12.047 Fibroblast growth factor receptor 3 2
23352510 10.1016/j.bmcl.2012.12.047 Ribosomal protein S6 kinase alpha-4 2
23352510 10.1016/j.bmcl.2012.12.047 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
23352510 10.1016/j.bmcl.2012.12.047 Ribosomal protein S6 kinase alpha-1 2
23352510 10.1016/j.bmcl.2012.12.047 Ribosomal protein S6 kinase alpha-2 2
23352510 10.1016/j.bmcl.2012.12.047 Cyclin-dependent kinase 11B 2
23352510 10.1016/j.bmcl.2012.12.047 Proto-oncogene tyrosine-protein kinase receptor Ret 2
23352510 10.1016/j.bmcl.2012.12.047 Serine/threonine-protein kinase B-raf 2
23352510 10.1016/j.bmcl.2012.12.047 Myosin light chain kinase, smooth muscle 2
23352510 10.1016/j.bmcl.2012.12.047 Mitogen-activated protein kinase 8 2
23352510 10.1016/j.bmcl.2012.12.047 Wee1-like protein kinase 1
23352510 10.1016/j.bmcl.2012.12.047 c-Jun N-terminal kinase, JNK 1

Data from ChEMBL 36 via Core Engine