lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  43273.84 nM (pChEMBL 4.363999843597412)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  30511 nM (pChEMBL 4.515999794006348)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 1897 nM (pChEMBL 5.71999979019165)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: dTDP-4-dehydrorhamnose reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WH09
Assay: Inhibition of Mycobacterium tuberculosis RmlD assessed as inhibition of dTDP-beta-6-deoxy-L-lyxo-4-hexulose to dTDP-beta-L-rhamnose conversion
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O
InChIKey: SKCUFZLDTAYNBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.31, ALogP 2.32, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  4650 nM (pChEMBL 5.333000183105469)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  31297 nM (pChEMBL 4.504000186920166)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 52180 nM (pChEMBL 4.2820000648498535)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of AKR1B10 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human ADRB2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 628.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without 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), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 6414.8 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 = 901.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Compound was evaluated for inhibition of rat Cacna1b in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human ADRB3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1392.2 nM (pChEMBL 5.860000133514404)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards human HTR2B in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2633 nM (pChEMBL 5.579999923706055)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human HTR2A in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2228.8 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M3 receptor in rat submandibular gland
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]N-methylscopolamine from muscarinic M2 receptor in rat heart
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta1 receptor
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to adrenergic beta1 receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human beta1-adrenoceptor by radioligand binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as increase in GTPgamma35S binding by scintillation proximity assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1
InChIKey: HXGBXQDTNZMWGS-RUZDIDTESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenoceptor in human bronchial smooth-muscle cell by cAMP assay
Measurement: EC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 426.56, ALogP 3.96, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): CCOC(=O)c1sc(-c2ccncc2)nc1-c1ccccc1
InChIKey: HONWSOMUSNJEDI-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7/Dbf4 (unknown origin)-mediated phosphorylation of MCM2 by protein-A luminescent proximity homogenous assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 310.38, ALogP 4.05, HBA 5, HBD 0, PSA 52.08, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IPARCMMQODDIFE-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 612.68, ALogP 2.69, HBA 7, HBD 6, PSA 200.23, QED 0.16