BDBM50327381 (7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-8-(4-fluorophenyl)octahydropyrrolo[3,4-a]pyrrolizin-4(8bH)-one::CHEMBL1258623

SMILES: C[C@@H](O[C@H]1CN2[C@@H](C3CNCC3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

InChI Key: InChIKey=GWVQSXPCYOIETL-KIEWGBFISA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50327381   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327381 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CNCC3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327381 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CNCC3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327381 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CNCC3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair
Neurokinin 1 receptor (Homo sapiens (Human))	BDBM50327381 ((7R,8S,8aS)-7-((R)-1-(3,5-bis(trifluoromethyl)phen...) Show SMILES C[C@@H](O[C@H]1CN2[C@@H](C3CNCC3C2=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H23F7N2O2/c1-12(14-6-15(24(27,28)29)8-16(7-14)25(30,31)32)36-20-11-34-22(18-9-33-10-19(18)23(34)35)21(20)13-2-4-17(26)5-3-13/h2-8,12,18-22,33H,9-11H2,1H3/t12-,18?,19?,20+,21-,22+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells in presence of 50% human serum				Bioorg Med Chem Lett 20: 5925-32 (2010) Article DOI: 10.1016/j.bmcl.2010.07.058 BindingDB Entry DOI: 10.7270/Q2668DFC
					More data for this Ligand-Target Pair