INDOLYLYLMALEIMIDE 1

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Synonyms
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SYLBCDWZFLYHIX-UHFFFAOYSA-N
Smiles O=C1NC(=O)C2=C1c3cn(CCOCCOCCOCCn4cc2c5cccnc45)c6ccccc36
InChI
InChI=1S/C27H26N4O5/c32-26-23-20-16-30(22-6-2-1-4-18(20)22)8-10-34-12-14-36-15-13-35-11-9-31-17-21(24(23)27(33)29-26)19-5-3-7-28-25(19)31/h1-7,16-17H,8-15H2,(H,29,32,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H26N4O5
Molecular Weight 486.52
AlogP 2.04
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Polar Surface Area 96.61
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 36.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 16.98 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 16.98 - - -

Cross References

Resources Reference
ChEMBL CHEMBL340935
PubChem 10206423
SureChEMBL SCHEMBL1128191
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