5-(2-(4-(NAPHTHALEN-1-YL)PIPERAZIN-1-YL)ETHYL)-1H-BENZO[D]IMIDAZOLE

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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 OTPPYWCIUOIPCN-UHFFFAOYSA-N
Smiles C(Cc1ccc2[nH]cnc2c1)N3CCN(CC3)c4cccc5ccccc45
InChI
InChI=1S/C23H24N4/c1-2-6-20-19(4-1)5-3-7-23(20)27-14-12-26(13-15-27)11-10-18-8-9-21-22(16-18)25-17-24-21/h1-9,16-17H,10-15H2,(H,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24N4
Molecular Weight 356.46
AlogP 4.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 35.15
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel 5HT3 receptor
- - - 5248.07 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Dopamine receptor
- - - 1.66-3981.07 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Serotonin receptor
- - - 15.14-125.89 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC06 neurotransmitter transporter family
- 1760 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1760 - 1.66-5248.07 -

Cross References

Resources Reference
ChEMBL CHEMBL2298806
PubChem 10247701
SureChEMBL SCHEMBL10644410
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