lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of human TSPO
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-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 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-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 = 4649 nM (pChEMBL 5.329999923706055)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO receptor in Sprague-Dawley rat cerebral cortex membrane by radiometric competitive assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccccn2)cs1
InChIKey: AUWIYYMLXLLRIY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  3903 nM (pChEMBL 5.408999919891357)
Descriptors: MW 268.35, ALogP 3.65, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 1842 nM (pChEMBL 5.735000133514404)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 45686 nM (pChEMBL 4.340000152587891)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human wild type TSPO expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK 11195 from rat heart Peripheral-type benzodiazepine receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by microbeta liquid scintillation counting method
Measurement: Ki = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to recombinant human TSPO by SPR assay
Measurement: Kd = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1
InChIKey: XIJOBJBWOPBBNG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells co-expressed with pGL5-luc luciferase assessed as reduction in CAR activation measured after 1 to 4 hrs by LanthaScreen TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells co-expressed with pGL5-luc luciferase assessed as reduction in CAR activation measured after 1 to 4 hrs by LanthaScreen TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Antagonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells co-expressed with pGL5-luc luciferase assessed as reduction in CAR activation measured after 1 to 4 hrs in presence of CITCO by LanthaScreen TR-FRET assay
Measurement: IC50 = 69823 nM (pChEMBL 4.159999847412109)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity constant for peripheral (mitochondrial) Benzodiazepine receptor
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12
InChIKey: BAQXWJQSUXZVIP-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 peptide substrate preincubated for 10 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 241.25, ALogP 2.05, HBA 3, HBD 1, PSA 66.73, QED 0.76
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [11C](R)-PK1119 from Sprague-Dawley rat brain PBR
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
InChIKey: ULOLUGXMKLIZGE-UHFFFAOYSA-N
Target: Aurora kinase A/Targeting protein for Xklp2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant aurora A/TPX2 complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
InChIKey: ULOLUGXMKLIZGE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CN(C)Cc1cccc(-c2cc3c(-c4cnn(C)c4)c(Cl)cnc3[nH]2)c1
InChIKey: ULOLUGXMKLIZGE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant aurora B/INCENP complex after 120 mins by IMAP fluorescence polarization assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 365.87, ALogP 4.35, HBA 4, HBD 1, PSA 49.74, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N
InChIKey: NQDRSEQLRQZOHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.33, ALogP 6.54, HBA 6, HBD 2, PSA 92.05, QED 0.35
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-XMMPIXPASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2L receptor E181V/I183S mutant expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) GAP activity in presence of GTP by malachite green dye based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(NC1CCc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: BYFSZZCFOSXKJG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.72
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): Cn1cnnc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: PMWSGFIJYUECNG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: PPZAIZWNHZKGPM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.56, ALogP 3.59, HBA 6, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1
InChIKey: HRCSHGYOQCEMTF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 channel
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52
Compound (SMILES): COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
InChIKey: QYYJWWZJGZQJQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.46, ALogP 2.01, HBA 9, HBD 2, PSA 126.55, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1Nc1sc(C(=O)c2cc3cc(Cl)ccc3o2)c(N)c1C#N
InChIKey: NQDRSEQLRQZOHD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.33, ALogP 6.54, HBA 6, HBD 2, PSA 92.05, QED 0.35
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: JHEWMLHQNRHTQX-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): CC[C@@H](Oc1cccc(Cn2c(C)c(C(=O)c3ccc(Cl)cc3)c3ccc(OC(F)(F)F)cc32)c1)C(=O)O
InChIKey: QTNLJMSTDKBAOB-XMMPIXPASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.94, ALogP 7.02, HBA 5, HBD 1, PSA 77.76, QED 0.23
Compound (SMILES): CCCCCCOC(=O)NC(=N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 627.75, ALogP 5.81, HBA 10, HBD 3, PSA 151.53, QED 0.06
Compound (SMILES): CSc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccn3n2)CC1
InChIKey: DWEHMLBGRQZUJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from wild type human cloned dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.59, ALogP 3.39, HBA 6, HBD 1, PSA 52.88, QED 0.44
Compound (SMILES): CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Target: Regulator of G-protein signaling 17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGC6
Assay: Inhibition of RGS17 (unknown origin) in presence of and ATP Galpha-o by Malachite green steady-state GTPase assay
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 628.76, ALogP 7.24, HBA 7, HBD 2, PSA 119.36, QED 0.23
Compound (SMILES): C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FLSLEGPOVLMJMN-YSSFQJQWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.47, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1
InChIKey: FBOUYBDGKBSUES-VXKWHMMOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 362.47, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63341
Assay: Inhibition of rat MMP12
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 60 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 8.11 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK-2 by Immobilized metal ion affinity-based fluorescence polarization assay
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\NC(=O)N(c4ccccc4)C3=O)o2)ccc1Cl
InChIKey: QBCJHAKYAHFFKF-BOPFTXTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 408.8, ALogP 4.4, HBA 4, HBD 2, PSA 99.85, QED 0.49
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-IBGZPJMESA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O
InChIKey: XRZYELWZLNAXGE-KPKJPENVSA-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 = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 316.47, ALogP 4.18, HBA 3, HBD 2, PSA 70.04, QED 0.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2c(O)cccc2NC3=O)ccc1O
InChIKey: KDJGCVHPUMHUOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.36, ALogP 4.08, HBA 5, HBD 4, PSA 90.82, QED 0.52