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Compound Detail

CHEMBL3393606

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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3393606
Phase Preclinical
Structure Type MOL
InChI Key VZEONOGFXYTZGT-WEVVVXLNSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.59
ALogP
7
HBA
3
HBD
112.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N7O2
MW 493.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.15 6.0175 704.0 4
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.09 6.09 809.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 5.94 5.94 1140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 704.0 nM 6.15 Inhibition of JNK3-mediated c-jun phosphorylation in human HeLa cells after 1 hr... 25415535
Mitogen-activated protein kinase 10 IC50 = 709.0 nM 6.15 Inhibition of JNK3 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 10 IC50 = 709.0 nM 6.15 Inhibition of JNK3 (unknown origin) 35200035
Mitogen-activated protein kinase 8 IC50 = 809.0 nM 6.09 Inhibition of JNK1 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 8 IC50 = 809.0 nM 6.09 Inhibition of JNK1 (unknown origin) 35200035
Mitogen-activated protein kinase 9 IC50 = 1140.0 nM 5.94 Inhibition of JNK2 (unknown origin) after 1 hr incubation 25415535
Mitogen-activated protein kinase 9 IC50 = 1140.0 nM 5.94 Inhibition of JNK2 (unknown origin) 35200035
Mitogen-activated protein kinase 10 IC50 = 2400.0 nM 5.62 Inhibition of JNK3-mediated c-jun phosphorylation in human A375 cells after 1 hr... 25415535

Literature References

PubMed DOI Target Context # Activities
25415535 10.1021/jm501212r Mitogen-activated protein kinase 10 3
25415535 10.1021/jm501212r Mitogen-activated protein kinase 8 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 9 1
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 8 1
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 10 1
35200035 10.1021/acs.jmedchem.1c01947 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

Data from ChEMBL 36 via Core Engine