[3H]NEMONAPRIDE


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	KRVOJOCLBAAKSJ-RDTXWAMCSA-N
Smiles	CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C
InChI	InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H26ClN3O2
Molecular Weight	387.9
AlogP	3.5
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	53.6
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	27.0

Assay Description	Organism	Bioactivity
Binding affinity to Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	1125.0 fmol/mg	Binding affinity to Rattus norvegicus (rat) wild type dopamine D3 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	0.064 nM
Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D3 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	82.0 fmol/mg	Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D3 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	0.06 nM
Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D2 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	303.0 fmol/mg	Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D2 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	0.01 nM
Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D3 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	159.0 fmol/mg	Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D3 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	0.095 nM
Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D2 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	162.0 fmol/mg	Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D2 tail receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	0.016 nM
Binding affinity to Rattus norvegicus (rat) wild type dopamine D2 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	1331.0 fmol/mg	Binding affinity to Rattus norvegicus (rat) wild type dopamine D2 receptor transfected in african green monkey COS7 cells after 1 hr by beta scintillation counting	Rattus norvegicus	0.014 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2261102
PubChem	156333
SureChEMBL	SCHEMBL1649724

CONTENTS


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).