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Compound Detail

CHEMBL340259

INDOLYLYLMALEIMIDE 2
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O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340259
Name INDOLYLYLMALEIMIDE 2
Phase Preclinical
Structure Type MOL
InChI Key COCSQCRETSHJCO-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

485.5
MW (Da)
3.23
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N3O5
MW 485.54
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.24

Activity Summary

IC50 11 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C beta type
CHEMBL3045
 IC50 8.22 8.22 6.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.66 7.16 21.9 2
Unchecked
CHEMBL612545
 IC50 7.66 7.0533 22.0 3
Protein kinase C theta type
CHEMBL3920
 IC50 7.19 7.19 65.0 1
Protein kinase C alpha type
CHEMBL299
 IC50 7.07 7.07 86.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.0 6.0 992.0 1
Protein kinase C gamma type
CHEMBL2938
 IC50 5.92 5.92 1200.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.9 5.9 1251.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C beta type IC50 = 6.0 nM 8.22 Inhibition of Protein kinase C beta 2 12954055
Unchecked IC50 = 22.0 nM 7.66 Inhibition of GSK3 17399989
Glycogen synthase kinase-3 beta IC50 = 21.88 nM 7.66 Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as subs... -
Unchecked IC50 = 22.0 nM 7.66 Inhibition of rabbit GSK-3beta using PPI-2 as substrate 30026041
Protein kinase C theta type IC50 = 65.0 nM 7.19 Inhibition of Protein kinase C theta 12954055
Protein kinase C alpha type IC50 = 86.0 nM 7.07 Inhibition of Protein kinase C alpha 12954055
Glycogen synthase kinase-3 beta IC50 = 220.0 nM 6.66 Inhibition of Glycogen synthase kinase-3beta (GSK3-beta) 12954055
Cyclin-dependent kinase 2 IC50 = 992.0 nM 6.0 Inhibition of Cyclin-dependent kinase 2 (CDK2) 12954055
Protein kinase C gamma type IC50 = 1200.0 nM 5.92 Inhibition of Protein kinase C gamma (PKC-gamma) 12954055
Cyclin-dependent kinase 1 IC50 = 1251.0 nM 5.9 Inhibition of Cyclin-dependent kinase 1 12954055
Unchecked IC50 = 1450.0 nM 5.84 Inhibition of Vascular endothelial growth factor receptor 2 12954055

Literature References

PubMed DOI Target Context # Activities
12954055 10.1021/jm030115o Unchecked 3
12954055 10.1021/jm030115o Protein kinase C gamma type 1
12954055 10.1021/jm030115o Glycogen synthase kinase-3 beta 1
12954055 10.1021/jm030115o Cyclin-dependent kinase 1 1
12954055 10.1021/jm030115o Cyclin-dependent kinase 2 1
12954055 10.1021/jm030115o Protein kinase C alpha type 1
12954055 10.1021/jm030115o Protein kinase C beta type 1
12954055 10.1021/jm030115o Protein kinase C theta type 1
12954055 10.1021/jm030115o CaM kinase II 1
17399989 10.1016/j.bmc.2007.03.048 Unchecked 1
- 10.1007/s00044-007-9086-8 Glycogen synthase kinase-3 beta 1
30026041 10.1016/j.bmc.2018.07.012 Unchecked 1

Data from ChEMBL 36 via Core Engine