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Compound Detail

CHEMBL2425487

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COc1cc(C)c(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2425487
Phase Preclinical
Structure Type MOL
InChI Key LRJIEZPKWFBSEJ-UHFFFAOYSA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
5.47
ALogP
9
HBA
3
HBD
123.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H23NO8
MW 513.50
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness 0.81

Activity Summary

IC50 16 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.62 7.62 24.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.38 6.87 42.0 2
Unchecked
CHEMBL612545
 IC50 7.28 7.28 52.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.17 7.17 67.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.89 6.775 130.0 2
Dual specificity protein kinase CLK3
CHEMBL1075282
 IC50 6.82 6.82 150.0 1
HeLa
CHEMBL399
 IC50 6.8 6.165 160.0 2
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 6.68 6.555 210.0 2
IMR-32
CHEMBL614585
 IC50 6.39 6.045 410.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.1 5.745 790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 24.0 nM 7.62 Inhibition of recombinant CDK5/p25 (unknown origin) expressed in Escherichia col... 23981088
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 42.0 nM 7.38 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using [gamm... 23981088
Unchecked IC50 = 52.0 nM 7.28 Inhibition of M-phase starfish oocytes CDK1/cyclin B using [gamma-33P]ATP after ... 23981088
CDK2/Cyclin A2 IC50 = 67.0 nM 7.17 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells using [g... 23981088
Serine/threonine-protein kinase pim-1 IC50 = 130.0 nM 6.89 Inhibition of PIM1 (unknown origin) expressed in Escherichia coli using [gamma-3... 23981088
Dual specificity protein kinase CLK3 IC50 = 150.0 nM 6.82 Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS pept... 23981088
HeLa IC50 = 160.0 nM 6.8 Cytotoxicity against human HeLa cells after 72 hrs by colony formation assay 23981088
Glycogen synthase kinase-3 IC50 = 210.0 nM 6.68 Inhibition of porcine brain GSK-3alpha/beta using GS-1 peptide and [gamma-33P]AT... 23981088
Serine/threonine-protein kinase pim-1 IC50 = 220.0 nM 6.66 Inhibition of PIM1 (unknown origin) expressed in Escherichia coli using [gamma-3... 23981088
Glycogen synthase kinase-3 IC50 = 370.0 nM 6.43 Inhibition of porcine brain GSK-3alpha/beta using GS-1 peptide and [gamma-33P]AT... 23981088
IMR-32 IC50 = 410.0 nM 6.39 Cytotoxicity against human IMR32 cells after 72 hrs by MTS assay 23981088
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 440.0 nM 6.36 Inhibition of human recombinant DYRK1A expressed in Escherichia coli using [gamm... 23981088
NON-PROTEIN TARGET IC50 = 790.0 nM 6.1 Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTS assay 23981088
IMR-32 IC50 = 2000.0 nM 5.7 Cytotoxicity against human IMR32 cells after 72 hrs by MTS assay 23981088
HeLa IC50 = 2950.0 nM 5.53 Cytotoxicity against human HeLa cells after 72 hrs by colony formation assay 23981088
NON-PROTEIN TARGET IC50 = 4100.0 nM 5.39 Cytotoxicity against human SH-SY5Y cells after 72 hrs by MTS assay 23981088

Literature References

PubMed DOI Target Context # Activities
23981088 10.1021/jm400719y Unchecked 6
23981088 10.1021/jm400719y IMR-32 2
23981088 10.1021/jm400719y NON-PROTEIN TARGET 2
23981088 10.1021/jm400719y HeLa 2
23981088 10.1021/jm400719y Dual specificity protein kinase CLK3 2
23981088 10.1021/jm400719y Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
23981088 10.1021/jm400719y Serine/threonine-protein kinase pim-1 2
23981088 10.1021/jm400719y Glycogen synthase kinase-3 2
23981088 10.1021/jm400719y Cyclin-dependent kinase 5/CDK5 activator 1 2
23981088 10.1021/jm400719y CDK2/Cyclin A2 2

Data from ChEMBL 36 via Core Engine