3-[1-(2-DIMETHYLAMINO-ETHYL)-1H-INDOL-3-YL]-4-PHENYLAMINO-PYRROLE-2,5-DIONE

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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 QJNCQEBQJXYHQL-UHFFFAOYSA-N
Smiles CN(C)CCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14
InChI
InChI=1S/C22H22N4O2/c1-25(2)12-13-26-14-17(16-10-6-7-11-18(16)26)19-20(22(28)24-21(19)27)23-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3,(H2,23,24,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O2
Molecular Weight 374.44
AlogP 2.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 66.37
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- 28-28.18 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 28-28.18 - - -

Cross References

Resources Reference
ChEMBL CHEMBL184649
PubChem 44394463
SureChEMBL SCHEMBL7842250
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