lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV7
Assay: Antagonist activity at human TAS2R16 expressed in U2OS cells by Ga16gust44 Clone 7A FLIPR/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Blocking of human TRPC3 expressed in HEK cells by MSRII FLIPR/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ8
Assay: Blocking of human TRPM5 expressed in HEK293 cells by FLIPR membrane potential/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at human 5-HT1B receptor by LEADseeker GTPgS/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity at human 5-HT1B receptor by LEADseeker GTPgS/summary (Abse5) assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor by whole cell LANCE TR-FRET/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Activity at human alpha2C adrenergic receptor expressed in CHO-K1 cells assessed as intracellular calcium by LANCE TR FRET/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta 2 adrenergic receptor by TR FRET/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human beta 2 adrenergic receptor by TR FRET/summary (Abse5) assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor by GTPgS SPA/summary (Abse5) assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity against mouse GPR40 expressed in U2OS cells by FLIPR/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Antagonist activity at human GPR41 expressed in U2OS cells by brilliant black FLIPR/summary (Abse5) assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UFD7
Assay: Agonist activity against mouse GPR41 expressed in U2OS cells by brilliant black FLIPR/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor assessed as cAMP level by HTRF LANCE/summary (Abse5) assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor by GTPgS SPA assay
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Antagonist activity at human ACVR2B by Ant A204 luciferase reporter/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of human Aurora B/ INCENP using 2 uM ATP after 30 mins by IMAP/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human CMKLR1 assessed as melanophore absorbance by summary (Abse5) assay
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: G-protein coupled receptor 135 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZ08
Assay: Agonist activity against human GPR135 assessed as melanophore absorbance by summary (Abse5) assay
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3B by FP assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor assessed as cAMP level by HTRF LANCE/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B by luminescence assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3K gamma by TR-FRET/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha by SPA/Abse5 assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPARalpha by SPA/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPARdelta by SPA/Abse5 assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to human PPARdelta by SPA/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by SPA/Abse5 assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human PPARgamma by SPA/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Agonist activity at human PS1 receptor by luciferase reporter/Abse5 assay
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW1
Assay: Agonist activity at human TAS2R9 expressed in U2OS cells by Ga16gust44 Clone 7A FLIPR/summary (Abse5) assay
Measurement: EC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Inhibition of human Kir6.2/SUR1 expressed in U2OS cells by Thallium FLIPR/summary (Abse5) assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at human CaV1.2 channel expressed in HEK293 cells by FLIPR/summary (Abse5) assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as intracellular calcium level by fluorescence/summary (Abse5) assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as intracellular calcium level by fluorescence/summary (Abse5) assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as intracellular calcium level by fluorescence/summary (Abse5) assay
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as intracellular calcium level by fluorescence/summary (Abse5) assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 expressed in U2OS cells by Ga16gust44 Clone 7A FLIPR/summary (Abse5) assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Taste receptor type 2 member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYW5
Assay: Agonist activity at human TAS2R4 expressed in U2OS cells by Ga16gust44 Clone 2B FLIPR/summary (Abse5) assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5-HT2A receptor expressed in HEK cells by luminescence/summary (Abse5) assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Agonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Positive allosteric modulation of human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human Aurora B/ INCENP using 2 uM ATP after 30 mins by IMAP/summary (Abse5) assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of human Kir6.2/SUR1 expressed in U2OS cells by Thallium FLIPR/summary (Abse5) assay
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Positive allosteric modulation of human GABAA alpha3beta3gamma2 receptor by FLIPR/summary (Abse5) assay
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C1OC(=O)C1C(C)C)C(C)C)C(=O)O
InChIKey: LYUCHIIJQVXUQP-NBWCBLLSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human erythrocyte-derived 20S proteasome using Suc-LLVY-AMC as substrate preincubated for 10 mins followed by substrate addition measured every 15 secs for 30 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 370.45, ALogP 0.94, HBA 5, HBD 3, PSA 121.8, QED 0.52
Compound (SMILES): CC(C)C1C(=O)OC1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIKey: PDPYJYDVMZXUKQ-ZFQMDJOTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human erythrocyte-derived 20S proteasome using Suc-LLVY-AMC as substrate preincubated for 10 mins followed by substrate addition measured every 15 secs for 30 mins by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.42, ALogP 0.55, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIKey: VBPKSMGVSGMMAR-VQTJNVASSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 467.01, ALogP 3.18, HBA 4, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)c1ccc(Cl)cc1
InChIKey: XPYKQDYZHBTVDV-ORYQWCPZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.04, ALogP 3.74, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)NC1CC2CCC1C2)C(=O)O
InChIKey: HKPGTWCJLYFZSN-AXGZHYKBSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.6, ALogP 2.51, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: MARJTHQRTDYWGB-HPIYHLJDSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of CBP (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 478.68, ALogP 3.54, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](Cc3ccccc3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: AANQTNMGFYVHSF-HPIYHLJDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 472.63, ALogP 2.81, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CC(C)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIKey: DPOMCPGADCDXDE-PPFFOOAHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.61, ALogP 2.61, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIKey: VRXVYEBSAQCPLH-CTUUPLLYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.59, ALogP 2.22, HBA 4, HBD 5, PSA 133.55, QED 0.34
Compound (SMILES): CC12CCC(C(NC(=O)[C@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C3CCCCC3)C1)C2(C)C
InChIKey: JGZDQIFIFHMKDO-QMXHKPFUSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.65, ALogP 3.15, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CC12CCC(C(NC(=O)CNC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: YGNRCDSARDVNRZ-NWRIMCLESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 382.51, ALogP 1.2, HBA 4, HBD 5, PSA 133.55, QED 0.38
Compound (SMILES): CC(C)(NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIKey: UKTRIANNESCITF-WYIKUNGISA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 410.56, ALogP 1.98, HBA 4, HBD 5, PSA 133.55, QED 0.37
Compound (SMILES): CCC[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)NC1CC2(C)CCC1C2(C)C
InChIKey: DXLYYZBSYPQQBL-VFNIDKIXSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.59, ALogP 2.37, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: PFLUEQHIMCTTNI-PPFFOOAHSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.6, ALogP 2.37, HBA 4, HBD 5, PSA 133.55, QED 0.32
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: IUEFDVNIRHIKQG-CVYVEZKBSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.62, ALogP 2.76, HBA 4, HBD 5, PSA 133.55, QED 0.31
Compound (SMILES): CC12CCC(C(NC(=O)C(CC3CCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C
InChIKey: AFDQLRFIAXCERE-UQGFRLLMSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.65, ALogP 3.15, HBA 4, HBD 5, PSA 133.55, QED 0.3
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCN)C(=O)O)C1)C2(C)C
InChIKey: DIMNQIOXFWXAEU-QNRKRJGYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.65, ALogP 3.15, HBA 4, HBD 5, PSA 133.55, QED 0.34
Compound (SMILES): N[C@H]1C[C@H](CC(NC(=O)N[C@H](CC2CCCCC2)C(=O)NC2CC3CCC2C3)C(=O)O)C1
InChIKey: NLBFGJCTTDZYBN-NCZDBTGRSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.61, ALogP 2.51, HBA 4, HBD 5, PSA 133.55, QED 0.37
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CS(=O)(=O)CCN)C(=O)O)C1)C2(C)C
InChIKey: NMYGKFJQKUMIDO-IFVPPNBGSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.72, ALogP 1.78, HBA 6, HBD 5, PSA 167.69, QED 0.27
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CSCCN)C(=O)O)C1)C2(C)C
InChIKey: LVFHNJLSTSKIOI-IFVPPNBGSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.72, ALogP 3.1, HBA 5, HBD 5, PSA 133.55, QED 0.28
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C1)C2(C)C
InChIKey: FRONFJPZPPGYAX-WKCFZQPLSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 506.69, ALogP 2.67, HBA 4, HBD 7, PSA 169.43, QED 0.13
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCONC(=N)N)C(=O)O)C1)C2(C)C
InChIKey: IHAGBLBQHAZSFU-STDKCPAXSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.66, ALogP 2.21, HBA 5, HBD 7, PSA 178.66, QED 0.1
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(=O)O)C1)C2(C)C
InChIKey: IHZPIKIYQNIWSX-XVCFFUJGSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.68, ALogP 3.63, HBA 5, HBD 5, PSA 146.44, QED 0.34
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](Cc3ccc(N)nc3)C(=O)O)C1)C2(C)C
InChIKey: IHZPIKIYQNIWSX-BYSUOTFYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 513.68, ALogP 3.63, HBA 5, HBD 5, PSA 146.44, QED 0.34
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(N)=O)C1)C2(C)C
InChIKey: ASRHEUPBKKUJIH-HPIYHLJDSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.69, ALogP 2.94, HBA 4, HBD 5, PSA 139.34, QED 0.29
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](Cc3ccc(N)nc3)C(N)=O)C1)C2(C)C
InChIKey: ZFFKLIGSDMVSKR-ZSKJDULESA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 512.7, ALogP 3.03, HBA 5, HBD 5, PSA 152.23, QED 0.34
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@H](C#N)Cc3ccc(N)nc3)C1)C2(C)C
InChIKey: UWOKLNWAZGUKFI-WTYYAFBXSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI incubated for 15 mins by microtiter plate reader based assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 494.68, ALogP 4.07, HBA 5, HBD 4, PSA 132.93, QED 0.43
Compound (SMILES): CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C.Cl
InChIKey: ZZFWSQSQNZHVSP-TWPACSSBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam substrate incubated for 10 mins by LC-MS/MS method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.68, ALogP 3.54, HBA 4, HBD 5, PSA 133.55, QED 0.29
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: HJKPERKIVGFRRW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.57, ALogP 5.39, HBA 7, HBD 0, PSA 70.37, QED 0.26
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: PGLPKZNOTXSODX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: VVXREPJRHYMKAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 519.59, ALogP 5.4, HBA 8, HBD 0, PSA 79.6, QED 0.23
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: LHGFBGVOLWJYNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCN4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PIWGCLAVDQQKGT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 544.65, ALogP 5.07, HBA 8, HBD 0, PSA 73.61, QED 0.24
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCN4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: ZYKCWPVQRITLOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 468.55, ALogP 3.5, HBA 8, HBD 0, PSA 73.61, QED 0.44
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: OJHNAGYEVNHLIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: LBEVTNNIHCJLJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.62, ALogP 6.17, HBA 7, HBD 0, PSA 70.37, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: DJLLGHHQTWRGFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: UZWFCPNNTSFTBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.65, ALogP 6.18, HBA 8, HBD 0, PSA 79.6, QED 0.17
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: LNASBBXMSDPABY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 558.68, ALogP 5.46, HBA 8, HBD 0, PSA 73.61, QED 0.21
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCN4CCN(C)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: CCULXJMXMCIDIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 482.58, ALogP 3.89, HBA 8, HBD 0, PSA 73.61, QED 0.4
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCCCN(C)Cc4ccccc4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: DZMRMIOJIWWZHJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 531.65, ALogP 6.56, HBA 7, HBD 0, PSA 70.37, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: FSJJWJHXXNEXEV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 545.68, ALogP 6.95, HBA 7, HBD 0, PSA 70.37, QED 0.15
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1
InChIKey: FJCJWXPTKNWOSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 561.68, ALogP 6.57, HBA 8, HBD 0, PSA 79.6, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: BAAFVMSZJXOGGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 575.7, ALogP 6.96, HBA 8, HBD 0, PSA 79.6, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(OCCCCCCN4CCN(Cc5ccccc5)CC4)cc3)cc(=O)c2c(OC)c1OC
InChIKey: WTRZMFFNXUJKHQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 586.73, ALogP 6.24, HBA 8, HBD 0, PSA 73.61, QED 0.16
Compound (SMILES): COc1ccccc1CN(C)CCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: PNNFMBPNANXPPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.57, ALogP 5.09, HBA 8, HBD 1, PSA 90.6, QED 0.28
Compound (SMILES): CCN(CCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: TUCZTPCHFSWZTK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: JGPRYZHRUVQQMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.59, ALogP 5.48, HBA 8, HBD 1, PSA 90.6, QED 0.25
Compound (SMILES): CCN(CCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: QBYCNPOCPXMJCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 533.62, ALogP 5.87, HBA 8, HBD 1, PSA 90.6, QED 0.21
Compound (SMILES): COc1ccccc1CN(C)CCCCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: KBUGIWBZWDDJOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 547.65, ALogP 6.26, HBA 8, HBD 1, PSA 90.6, QED 0.19
Compound (SMILES): CCN(CCCCCCOc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1OC
InChIKey: WXZMHKXBHLIMJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 561.68, ALogP 6.65, HBA 8, HBD 1, PSA 90.6, QED 0.16
Compound (SMILES): COc1cc2oc(-c3cccc(OCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: XSWJWLGNXSRCAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 475.54, ALogP 5, HBA 7, HBD 0, PSA 70.37, QED 0.32
Compound (SMILES): CCN(CCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: OHGWMLJFXAGRBR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.57, ALogP 5.39, HBA 7, HBD 0, PSA 70.37, QED 0.28
Compound (SMILES): COc1ccccc1CN(C)CCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: VVQLRZSFUITXQD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 505.57, ALogP 5.01, HBA 8, HBD 0, PSA 79.6, QED 0.28
Compound (SMILES): COc1cc2oc(-c3cccc(OCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: FEXBRTPFMDQSTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 530.62, ALogP 4.68, HBA 8, HBD 0, PSA 73.61, QED 0.29
Compound (SMILES): COc1cc2oc(-c3cccc(OCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: UBGAHNJBARNOLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 454.52, ALogP 3.11, HBA 8, HBD 0, PSA 73.61, QED 0.51
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: BTHVUYGBJMVYRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 489.57, ALogP 5.39, HBA 7, HBD 0, PSA 70.37, QED 0.26
Compound (SMILES): CCN(CCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: KGBVQUBFOMCPNH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): COc1ccccc1CN(C)CCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: VAQPEVVEBZZHNB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.59, ALogP 5.4, HBA 8, HBD 0, PSA 79.6, QED 0.23
Compound (SMILES): CCN(CCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: QPBMWAWFSURVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: GAWXAFIVBQBBPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 544.65, ALogP 5.07, HBA 8, HBD 0, PSA 73.61, QED 0.24
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: MEAZYYKZMOCCBZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 468.55, ALogP 3.5, HBA 8, HBD 0, PSA 73.61, QED 0.44
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCN(C)Cc4ccccc4)c3)cc(=O)c2c(OC)c1OC
InChIKey: YKTNUNROYNPDRV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 503.6, ALogP 5.78, HBA 7, HBD 0, PSA 70.37, QED 0.23
Compound (SMILES): CCN(CCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1
InChIKey: CFOIFFPFAAKXIZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 517.62, ALogP 6.17, HBA 7, HBD 0, PSA 70.37, QED 0.2
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1
InChIKey: GDYOTQGQDLNPGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 533.62, ALogP 5.79, HBA 8, HBD 0, PSA 79.6, QED 0.2
Compound (SMILES): CCN(CCCCOc1cccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)c1)Cc1ccccc1OC
InChIKey: DNPXQEQJXMUBMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.65, ALogP 6.18, HBA 8, HBD 0, PSA 79.6, QED 0.17
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCN4CCN(Cc5ccccc5)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: CXVAQFBJLQUWQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 558.68, ALogP 5.46, HBA 8, HBD 0, PSA 73.61, QED 0.21
Compound (SMILES): COc1cc2oc(-c3cccc(OCCCCN4CCN(C)CC4)c3)cc(=O)c2c(OC)c1OC
InChIKey: VOSOJIJNKNNMAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.58, ALogP 3.89, HBA 8, HBD 0, PSA 73.61, QED 0.4