(5,7-DIMETHYL-1H-INDOL-2-YL)-(4-METHYL-PIPERAZIN-1-YL)-METHANONE

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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 PPSYUMKLHBHSLK-UHFFFAOYSA-N
Smiles CN1CCN(CC1)C(=O)c2cc3cc(C)cc(C)c3[nH]2
InChI
InChI=1S/C16H21N3O/c1-11-8-12(2)15-13(9-11)10-14(17-15)16(20)19-6-4-18(3)5-7-19/h8-10,17H,4-7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21N3O
Molecular Weight 271.36
AlogP 2.76
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 39.34
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Histamine receptor
- - - 31-30974192.99 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 31-30974192.99 -

Cross References

Resources Reference
ChEMBL CHEMBL129026
PubChem 10934567
SureChEMBL SCHEMBL6130873
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