3-[1-(3-HYDROXY-PROPYL)-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 APGXSWCOZAHJDR-UHFFFAOYSA-N
Smiles OCCCn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c4ccccc14
InChI
InChI=1S/C21H19N3O3/c25-12-6-11-24-13-16(15-9-4-5-10-17(15)24)18-19(21(27)23-20(18)26)22-14-7-2-1-3-8-14/h1-5,7-10,13,25H,6,11-12H2,(H2,22,23,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H19N3O3
Molecular Weight 361.39
AlogP 2.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 83.36
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

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
- 30-30.2 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 30-30.2 - - -

Cross References

Resources Reference
ChEMBL CHEMBL185221
PubChem 44394512
SureChEMBL SCHEMBL7842285
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