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Compound Detail

CHEMBL2381340

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CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2381340
Phase Preclinical
Structure Type MOL
InChI Key XVBGRTMNFNMINE-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

638.8
MW (Da)
5.14
ALogP
9
HBA
1
HBD
97.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H46N8O3
MW 638.82
Aromatic Rings 3
Heavy Atoms 47
NP-Likeness -1.20

Activity Summary

IC50 7 meas. best 7.89
Kd 6 meas. best 7.16
EC50 3 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 7
CHEMBL5332
 IC50 7.89 7.1567 12.9 3
Serine/threonine-protein kinase DCLK1
CHEMBL5683
 IC50 7.66 7.66 22.0 1
Bromodomain-containing protein 4
CHEMBL1163125
 Kd 7.16 6.84 69.0 3
Mitogen-activated protein kinase 7
CHEMBL5332
 EC50 7.05 6.4933 90.0 3
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.77 6.62 171.0 2
MM1.S
CHEMBL4296471
 IC50 6.55 6.55 280.0 1
Bromodomain testis-specific protein
CHEMBL1795185
 Kd 6.3 5.9267 500.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1743.83 ng.hr.mL-1 Mus musculus
AUC 15745.48 ng.hr.mL-1 Mus musculus
CL 8.64 mL.min-1.kg-1 Mus musculus
Cmax 687.2 nM Mus musculus
Cmax 1789.24 nM Mus musculus
F 90.0 % Mus musculus
T1/2 8.2 hr Mus musculus
T1/2 - hr Mus musculus
Tmax 4.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 7 IC50 = 12.9 nM 7.89 Inhibition of ERK5 (unknown origin) by ADP-Glo kinase assay 37751283
Serine/threonine-protein kinase DCLK1 IC50 = 22.0 nM 7.66 Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 resid... 32530623
Bromodomain-containing protein 4 Kd = 69.0 nM 7.16 Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed i... 34710325
Mitogen-activated protein kinase 7 EC50 = 90.0 nM 7.05 Affinity On-target Cellular interaction (EGF-stimulated autophosphorylation of E... -
Mitogen-activated protein kinase 7 EC50 = 90.0 nM 7.05 Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preinc... 24239623
Mitogen-activated protein kinase 7 IC50 = 162.0 nM 6.79 Affinity Biochemical interaction (Radiometric assay) EUB0000687a MAPK7 -
Mitogen-activated protein kinase 7 IC50 = 162.0 nM 6.79 Inhibition of N-terminal 6His-tagged human ERK5 expressed in baculovirus infecte... 24239623
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 171.0 nM 6.77 Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 r... 32530623
Bromodomain-containing protein 4 Kd = 205.0 nM 6.69 Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed i... 34710325
Bromodomain-containing protein 4 Kd = 213.0 nM 6.67 Binding affinity to recombinant human N-terminal hexaHis-tagged BRD4 expressed i... 34710325
MM1.S IC50 = 280.0 nM 6.55 Inhibition of cell growth in human MM1.S cells incubated for 72 hrs by CellTiter... 34710325
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 339.0 nM 6.47 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate i... 24239623
Bromodomain testis-specific protein Kd = 500.0 nM 6.3 Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed i... 34710325
Bromodomain testis-specific protein Kd = 1600.0 nM 5.8 Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed i... 34710325
Bromodomain testis-specific protein Kd = 2100.0 nM 5.68 Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed i... 34710325
Mitogen-activated protein kinase 7 EC50 = 4200.0 nM 5.38 Inhibition of GST-tagged full length human ERK5 transfected in HEK293 cells asse... 23656407

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 344
- 10.6019/CHEMBL4689842 Fibroblast 343
24239623 10.1016/j.ejmech.2013.10.052 Tyrosine-protein kinase ABL1 16
24239623 10.1016/j.ejmech.2013.10.052 Leucine-rich repeat serine/threonine-protein kinase 2 15
24239623 10.1016/j.ejmech.2013.10.052 Epidermal growth factor receptor 15
24239623 10.1016/j.ejmech.2013.10.052 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
24239623 10.1016/j.ejmech.2013.10.052 ADMET 10
24239623 10.1016/j.ejmech.2013.10.052 Mast/stem cell growth factor receptor Kit 8
24239623 10.1016/j.ejmech.2013.10.052 Unchecked 7
24239623 10.1016/j.ejmech.2013.10.052 Receptor-type tyrosine-protein kinase FLT3 7
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-3 6
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase 14 5
24239623 10.1016/j.ejmech.2013.10.052 Tyrosine-protein kinase JAK1 5
24239623 10.1016/j.ejmech.2013.10.052 Hepatocyte growth factor receptor 5
24239623 10.1016/j.ejmech.2013.10.052 Ribosomal protein S6 kinase alpha-1 5
24239623 10.1016/j.ejmech.2013.10.052 Serine/threonine-protein kinase Nek9 5
24239623 10.1016/j.ejmech.2013.10.052 5'-AMP-activated protein kinase catalytic subunit alpha-2 5
24239623 10.1016/j.ejmech.2013.10.052 5'-AMP-activated protein kinase catalytic subunit alpha-1 5
24239623 10.1016/j.ejmech.2013.10.052 Mitogen-activated protein kinase kinase kinase 2 5

Data from ChEMBL 36 via Core Engine