lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 21331.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D3 receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D4 receptor stably expressed in HEK cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]-SCH23390 from recombinant human D5 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1223 nM (pChEMBL 5.909999847412109)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2S receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
InChIKey: ACHKKGDWZVCSNH-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 9298 nM (pChEMBL 5.03000020980835)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from low-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: PDSP Secondary Binding target: ADRA1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 10.48 nM (pChEMBL 7.980000019073486)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from high-affinity state of human dopamine D2L receptor transfected in HEK293 cells after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 268.84 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 253.34 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 131.74 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.Cl
InChIKey: NJTUORMLOPXPBY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 9381 nM (pChEMBL 5.03000020980835)
Descriptors: MW 331.46, ALogP 5.32, HBA 2, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 83.62 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: PDSP Secondary Binding target: DRD1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 144.06 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2.213 nM (pChEMBL 8.649999618530273)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 183.21 nM (pChEMBL 6.739999771118164)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: PDSP Secondary Binding target: DRD5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2087.61 nM (pChEMBL 5.679999828338623)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Geminin (SINGLE PROTEIN), Homo sapiens
UniProt: O75496
Assay: PUBCHEM_BIOASSAY: Validation screen for small molecules that induce DNA re-replication in MCF 10A normal breast cells. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 125.29 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  29710 nM (pChEMBL 4.5269999504089355)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 56.16 nM (pChEMBL 7.25)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: PCOQOGIDTIFQAM-XFULWGLBSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 295.38, ALogP 3.63, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: PDSP Secondary Binding target: HTR2C - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 583.51 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 754.39 nM (pChEMBL 6.119999885559082)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 29.83 nM (pChEMBL 7.53000020980835)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 249.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 255.5 nM (pChEMBL 6.590000152587891)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1672.83 nM (pChEMBL 5.78000020980835)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 733.67 nM (pChEMBL 6.130000114440918)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: PDSP Secondary Binding target: SLC6A4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 303.88 nM (pChEMBL 6.519999980926514)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 112.99 nM (pChEMBL 6.949999809265137)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1179.92 nM (pChEMBL 5.929999828338623)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4
Measurement: EC50 = 1479.66 nM (pChEMBL 5.829999923706055)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3ccccc3c2)CC1.Cl
InChIKey: KFWJGUZIZAPFMX-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.55, ALogP 4.18, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cl.N=C(N)CCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: BARMGUXMXTZKDR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [125I]fibrinogen binding to human Fibrinogen Receptor.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 490.43, ALogP 4.48, HBA 6, HBD 3, PSA 109.68, QED 0.2
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@H]2O
InChIKey: CXPGXICNBPAFLM-NTZOAZHJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 132.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@@H](O)[C@H]2O
InChIKey: CXPGXICNBPAFLM-DOQJBZNFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-HCZGCVOOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O)[C@H](O)[C@@H]2O
InChIKey: CXPGXICNBPAFLM-KYWHEZRXSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 712.7 nM (pChEMBL 6.150000095367432)
Descriptors: MW 471.47, ALogP -4.95, HBA 8, HBD 10, PSA 256.06, QED 0.1
Compound (SMILES): Cl.N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CC[C@@H](C2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: FAAMYLDTDPTTJM-DNFJNHEJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of [125I]-echistatin from alphavbeta3 integrin receptor
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 439.47, ALogP -2.89, HBA 6, HBD 8, PSA 215.6, QED 0.12
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1.Cl
InChIKey: XFDAXKUBEKTHGO-UVDUPURASA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): Br.c1cnc2[nH]c(C3CCCNC3)cc2c1
InChIKey: JGMRPCGUYNSXRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 201.27, ALogP 2.03, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): Cc1ccc(OCC2(N)CC2)cn1.Cl
InChIKey: GSGZZARHHXAPBI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 178.23, ALogP 1.26, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Br.Clc1ccc2cc(C3CCCNC3)[nH]c2n1
InChIKey: DHLDNHCNHWORKN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 235.72, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): CNC1(COc2ccc(C)nc2)CC1.Cl
InChIKey: NDRSHLNLKPMLHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CNC1(COc2ccc(Br)nc2)CC1.Cl
InChIKey: DFLSXMGEZDATIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 38.8 nM (pChEMBL 7.409999847412109)
Descriptors: MW 257.13, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.84
Compound (SMILES): Cl.c1cnc2[nH]c(C3CCNC3)cc2c1
InChIKey: QQYBNTAMLYAHOJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 187.25, ALogP 1.64, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): Cl.NC1(COc2cccnc2)CC1
InChIKey: ZWKYSIHYWPEJLT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 164.21, ALogP 0.95, HBA 3, HBD 1, PSA 48.14, QED 0.72
Compound (SMILES): Cl.Fc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QMXPMNLVRZNSJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cl.Nc1ccc(-c2cncc(C3CC4CCC3N4)c2)cc1
InChIKey: YCMLCJCXSRHVFI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 265.36, ALogP 2.94, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): CNC1(COc2cncc(Br)c2)CC1.Cl
InChIKey: ANRIPGHNXBDSAO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 257.13, ALogP 1.97, HBA 3, HBD 1, PSA 34.15, QED 0.9