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Compound Detail

CHEMBL2144409

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Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2144409
Phase Preclinical
Structure Type MOL
InChI Key QDMXVKKPYBGIAS-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
4.67
ALogP
9
HBA
1
HBD
93.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N8O
MW 490.57
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.87

Activity Summary

IC50 8 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.17 7.17 67.0 2
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 6.8 6.8 159.0 2
Mitogen-activated protein kinase 10
CHEMBL4092
 IC50 6.67 6.67 216.0 1
Unchecked
CHEMBL612545
 IC50 6.67 6.67 216.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.55 6.55 283.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 67.0 nM 7.17 Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay 25415535
Mitogen-activated protein kinase 8 IC50 = 67.0 nM 7.17 Inhibition of human JNK1 using ATF2 as substrate in presence of ATP by HTRF assa... 36649216
Mitogen-activated protein kinase 10 IC50 = 159.0 nM 6.8 Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay 25415535
Mitogen-activated protein kinase 10 IC50 = 159.0 nM 6.8 Inhibition of human JNK3 using ATF2 as substrate in presence of ATP by HTRF assa... 36649216
Mitogen-activated protein kinase 10 IC50 = 216.0 nM 6.67 Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells 25415535
Unchecked IC50 = 216.0 nM 6.67 Inhibition of c-Jun phosphorylation in streptozotocin stimulated rat INS1 cells ... 35462165
Mitogen-activated protein kinase 9 IC50 = 283.0 nM 6.55 Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay 25415535
Mitogen-activated protein kinase 9 IC50 = 283.0 nM 6.55 Inhibition of human JNK2 using ATF2 as substrate in presence of ATP by HTRF assa... 36649216

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
25415535 10.1021/jm501212r Mast/stem cell growth factor receptor Kit 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25415535 10.1021/jm501212r Rattus norvegicus 2
25415535 10.1021/jm501212r Mitogen-activated protein kinase 10 2
25415535 10.1021/jm501212r Cytochrome P450 2C9 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 9 1
25415535 10.1021/jm501212r Mitogen-activated protein kinase 8 1
36343411 10.1016/j.ejmech.2022.114894 Cortical neurone 1
25415535 10.1021/jm501212r Cytochrome P450 3A4 1
25415535 10.1021/jm501212r Cytochrome P450 2E1 1
25415535 10.1021/jm501212r Cytochrome P450 2D6 1
25415535 10.1021/jm501212r Cytochrome P450 2C19 1
25415535 10.1021/jm501212r Cytochrome P450 2C8 1
25415535 10.1021/jm501212r Cytochrome P450 2B6 1
25415535 10.1021/jm501212r Cytochrome P450 2A6 1
25415535 10.1021/jm501212r Cytochrome P450 1A2 1
25415535 10.1021/jm501212r Voltage-gated inwardly rectifying potassium channel KCNH2 1
25415535 10.1021/jm501212r Non-receptor tyrosine-protein kinase TYK2 1
25415535 10.1021/jm501212r Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine