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Compound Detail

CHEMBL2381342

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CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381342
Phase Preclinical
Structure Type MOL
InChI Key HOMJAAIVTDVQJA-IZHYLOQSSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
4.38
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.56
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 C27H28N4O2
MW 440.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 5
CHEMBL4948
 IC50 8.82 8.82 1.5 4
Unchecked
CHEMBL612545
 IC50 8.82 8.82 1.5 1
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 7.23 7.23 59.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 1.5 nM 8.82 Inhibition of GST-tagged MEK5 (unknown origin) expressed in baculovirus expressi... 31212132
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 1.5 nM 8.82 Inhibition of MEK5 (unknown origin) 32389527
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 1.5 nM 8.82 Inhibition of MEK5 (unknown origin) expressed in baculovirus expression system i... 35468293
Unchecked IC50 = 1.5 nM 8.82 Inhibition of MEK5 (unknown origin) 37002872
Dual specificity mitogen-activated protein kinase kinase 5 IC50 = 1.5 nM 8.82 Inhibition of GST-tagged MEK5 (unknown origin) expressed in baculovirus expressi... 24239623
Mitogen-activated protein kinase 7 IC50 = 59.0 nM 7.23 Inhibition of ERK5 phosphorylation in sorbitol-stimulated human HeLa cells 23656407
Mitogen-activated protein kinase 7 IC50 = 59.0 nM 7.23 Inhibition of GST-tagged ERK5 (unknown origin) expressed in baculovirus expressi... 31212132
Mitogen-activated protein kinase 7 IC50 = 59.0 nM 7.23 Inhibition of ERK5 (unknown origin) expressed in baculovirus expression system i... 35468293
Mitogen-activated protein kinase 7 IC50 = 59.0 nM 7.23 Inhibition of ERK5 (unknown origin) 37002872
Mitogen-activated protein kinase 7 IC50 = 59.0 nM 7.23 Inhibition of GST-tagged ERK5 (unknown origin) expressed in baculovirus expressi... 24239623

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
32389527 10.1016/j.bmcl.2020.127203 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24239623 10.1016/j.ejmech.2013.10.052 Dual specificity mitogen-activated protein kinase kinase 5 1
23656407 10.1021/jm4000837 Mitogen-activated protein kinase 7 1
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 7 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
37002872 10.1021/acs.jmedchem.3c00072 Unchecked 1
37002872 10.1021/acs.jmedchem.3c00072 Mitogen-activated protein kinase 7 1
- 10.6019/EOS300108 HepG2 1
35468293 10.1021/acs.jmedchem.1c01756 Dual specificity mitogen-activated protein kinase kinase 5 1
35468293 10.1021/acs.jmedchem.1c01756 Mitogen-activated protein kinase 7 1
32389527 10.1016/j.bmcl.2020.127203 Dual specificity mitogen-activated protein kinase kinase 5 1
31212132 10.1016/j.ejmech.2019.05.057 Dual specificity mitogen-activated protein kinase kinase 5 1
31212132 10.1016/j.ejmech.2019.05.057 Mitogen-activated protein kinase 7 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine