3-(CYCLOHEXYLAMINO)-4-(1H-INDOL-3-YL)-1H-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 FMRHTPSNQQUHLD-UHFFFAOYSA-N
Smiles O=C1NC(=O)C(=C1NC2CCCCC2)c3c[nH]c4ccccc34
InChI
InChI=1S/C18H19N3O2/c22-17-15(13-10-19-14-9-5-4-8-12(13)14)16(18(23)21-17)20-11-6-2-1-3-7-11/h4-5,8-11,19H,1-3,6-7H2,(H2,20,21,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N3O2
Molecular Weight 309.36
AlogP 2.47
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 73.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 23.0

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
- 2448-2454.71 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 2448-2454.71 - - -

Cross References

Resources Reference
ChEMBL CHEMBL184826
PubChem 17814686
SureChEMBL SCHEMBL7840105
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