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Compound Detail

CHEMBL3393608

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CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393608
Phase Preclinical
Structure Type MOL
InChI Key OCZDPFMSAKKNRH-OQLLNIDSSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

608.7
MW (Da)
6.51
ALogP
8
HBA
3
HBD
116.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H32N8O2
MW 608.71
Aromatic Rings 6
Heavy Atoms 46
NP-Likeness -1.33

Activity Summary

IC50 7 meas. best 9.3
EC50 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 9.3 8.2233 0.5 3
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 9.3 9.3 0.5 2
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 8.89 8.89 1.3 2
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 EC50 8.07 7.695 8.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 0.5 nM 9.3 Inhibition of JNK3 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 9 IC50 = 0.5 nM 9.3 Inhibition of JNK2 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 9 IC50 = 0.5 nM 9.3 Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus express... 36826833
Mitogen-activated protein kinase 8 IC50 = 1.3 nM 8.89 Inhibition of JNK1 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 8 IC50 = 1.3 nM 8.89 Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incuba... 36826833
c-Jun N-terminal kinase, JNK EC50 = 8.6 nM 8.07 Inhibition of c-Jun phosphorylation in human A-375 cells 35200035
Mitogen-activated protein kinase 10 IC50 = 9.0 nM 8.05 Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr... 25415535
c-Jun N-terminal kinase, JNK EC50 = 48.0 nM 7.32 Inhibition of c-Jun phosphorylation in human HeLa cells 35200035
Mitogen-activated protein kinase 10 IC50 = 48.0 nM 7.32 Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr... 25415535

Literature References

PubMed DOI Target Context # Activities
25415535 10.1021/jm501212r Mitogen-activated protein kinase 10 3
35200035 10.1021/acs.jmedchem.1c01947 c-Jun N-terminal kinase, JNK 2
25415535 10.1021/jm501212r Mitogen-activated protein kinase 8 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 9 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek1 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek2 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek3 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek4 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek5 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek6 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek7 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek9 1
30108900 10.1039/C7MD00510E Serine/threonine-protein kinase Nek11 1
36826833 10.1021/acs.jmedchem.2c01834 Mitogen-activated protein kinase 8 1
36826833 10.1021/acs.jmedchem.2c01834 Mitogen-activated protein kinase 9 1

Data from ChEMBL 36 via Core Engine