lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine chloride as substrate incubated for 10 mins followed by substrate addition measured after 20 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to serotonin 5-HT1B receptor (unknown origin) by PDSP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate assessed as ROS-induced enzyme inactivation preincubated for 10 mins followed by substrate addition measured every 30 secs for 20 mins in presence of horseradish peroxidase and H2O2
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to serotonin 5-HT1D receptor (unknown origin) by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using s-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to serotonin 5-HT1E receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate by spectrophotometer analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured for 5 mins by Ellmans method
Measurement: IC50 = 219.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to serotonin 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Pacific electric ray AChE using acetylthiocholine iodide as substrate after 60 mins by Ellman's method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to serotonin 5-HT2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE preincubated for 15 mins by Ellman's method
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 15240 nM (pChEMBL 4.820000171661377)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to serotonin 5-HT3 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of recombinant mouse AChE by Ellman method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse brain homogenate using acetylthiocholine as substrate preincubated for 300 secs followed by substrate addition by Ellman's method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to serotonin 5-HT5A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in horse serum pre-incubated for 5 mins before addition of butyrylthiocholine iodide substrate by Ellman's assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse brain homogenate using butyrylthiocholine as substrate preincubated for 300 secs followed by substrate addition by Ellman's method
Measurement: IC50 = 7138 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to serotonin 5-HT6 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 47410 nM (pChEMBL 4.320000171661377)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to serotonin 5-HT7 receptor (unknown origin) by PDSP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins by Ellman method
Measurement: IC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to dopamine D1 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BChE in equine serum using butyrylthiocholine iodide substrate by Ellman assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin) by PDSP assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE pre-incubated for 5 mins before butyrylthiocholineiodide substrate addition by Ellman's method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to dopamine D4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured every 2 mins by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase using acetylthiocholineiodide as substrate measured at 30 secs intervals over 9 mins by Ellman's colorimetric assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin) by PDSP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to adrenergic alpha1B receptor (unknown origin) by PDSP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7.53 nM (pChEMBL 8.119999885559082)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to adrenergic alpha2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine iodate as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity to adrenergic alpha2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 12.21 nM (pChEMBL 7.909999847412109)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to adrenergic alpha2C receptor (unknown origin) by PDSP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to H1 histamine receptor (unknown origin) by PDSP assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to M1 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChe using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]DTG from S1R in P2 fraction of Hartley guinea pig whole brain after 90 mins by liquid scintillation counting method
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to M2 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed-type inhibition of human AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to M3 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity to M4 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to M5 receptor (unknown origin) by PDSP assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK293 cells assessed as decrease in uptake of ASP+ after 2 mins by fluorescence assay
Measurement: IC50 = 21720 nM (pChEMBL 4.659999847412109)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02770
Assay: Binding affinity to Wistar rat serum albumin
Measurement: Kd = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 expressed in insect cells using EOMCC as substrate pretreated for 10 mins followed by substrate addition measured every minute for 15 mins in presence of NADP+ by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamus homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in insect cells using DBOMF as substrate pretreated for 10 mins followed by substrate addition measured every minute for 15 mins in presence of NADP+ by fluorescence assay
Measurement: IC50 = 96900 nM (pChEMBL 4.010000228881836)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10380 nM (pChEMBL 4.980000019073486)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding Assay: Binding assay using 5-HT2A, Dopamine D2, SERT, αA1, 5-HT2C and H1 Receptors.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat brain using acetylthiocholine iodide as substrate by Ellman's UV-vis spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding Assay: Binding assay using 5-HT2A, Dopamine D2, SERT, αA1, 5-HT2C and H1 Receptors.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by UV-vis spectrophotometry based Ellman's method
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonistic activity at alpha-1A adrenergic receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BChE using butyrylthiocholine iodide as substrate after 20 mins by by Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat cortex homogenate BuChE by spectrophotometric method
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonistic activity at histamine1 receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BuChE assessed as enzyme-inhibitor complex using p-nitrophenyl butyrate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by spectrophotometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonistic activity at 5-HT2c receptor (unknown origin) after 10 mins by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC as substrate by DTNB-reagent based Ellman's method
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 10 mins
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as enzyme-inhibitor complex using p-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 26.55 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor in Sprague-Dawley rat cerebral cortex incubated for 15 mins in presence of spiperone by liquid scintillation counting analysis
Measurement: Ki = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCC2
InChIKey: YLJREFDVOIBQDA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE in human serum using butyrylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]lysergic acid diethylamide from human recombinant 5-HT6 receptor expressed in CHO cell membranes for 30 mins by liquid scintillation counting analysis
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66