lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(F)c1
InChIKey: BXTITEMPRRRNBG-QFIPXVFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.51, ALogP 4.43, HBA 5, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIKey: BHAMCCHTKMXXMD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.3, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccco4)c(C)nc32)cc1
InChIKey: DXNHMFBZNWEGGK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.5, ALogP 4.5, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CCC(C)c1ccccc1NC(=O)C(C)N(C)Cc1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: MLWSGSBUJXRPDK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.49, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)N4CCOCC4)nc(N)c23)CO1
InChIKey: QCQRPFAXRRCOTL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.52, ALogP 2.08, HBA 8, HBD 1, PSA 90.57, QED 0.63
Compound (SMILES): COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: IRKMOAWZRZMSCU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.11, ALogP 2.63, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): Clc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1
InChIKey: YMZVLZHCYJIACQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 404.68, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): CCOc1ccc(CCNC(=O)C(CC)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC
InChIKey: AFIAJHYZDKXGIX-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.61, ALogP 4.13, HBA 8, HBD 1, PSA 86.86, QED 0.37
Compound (SMILES): C=CCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: GUIVINMKNHTJJH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 > 764 nM (pChEMBL 6.117000102996826)
Descriptors: MW 256.33, ALogP 4.15, HBA 4, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1
InChIKey: YNFAAYXYBIPRAI-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.81, ALogP 2.5, HBA 6, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C1CCCCC1
InChIKey: XLUWLALVFQUZHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.43, ALogP 3.88, HBA 5, HBD 1, PSA 85.34, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1
InChIKey: AZXVHGLYSPMUHG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.51, ALogP 4.24, HBA 7, HBD 1, PSA 97.8, QED 0.49
Compound (SMILES): CCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: DONFASZEPYXVMK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.51, ALogP 5.01, HBA 5, HBD 0, PSA 59.23, QED 0.35
Compound (SMILES): C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: BKIRLRRJQGLMNR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.53, ALogP 3.63, HBA 6, HBD 0, PSA 72.22, QED 0.48
Compound (SMILES): CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21
InChIKey: KZLPAAATSBKGPW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QWJMXURFUSFTNV-AUEPDCJTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 501.61, ALogP 7.92, HBA 2, HBD 1, PSA 46.17, QED 0.29
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C
InChIKey: FJGFNKXGFDFUNI-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 468.6, ALogP 4.76, HBA 8, HBD 1, PSA 115.87, QED 0.48
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: OTJABGLNFNSTKM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 491.57, ALogP 5.08, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: QHMGJVQGUNNSPA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 358.38, ALogP 2.83, HBA 8, HBD 2, PSA 108.47, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: NOSADEAMGGURNG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.97, ALogP 2.35, HBA 5, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIKey: ITHTVAOJVIPHQM-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  30974 nM (pChEMBL 4.508999824523926)
Descriptors: MW 446.94, ALogP 4.23, HBA 4, HBD 1, PSA 65.01, QED 0.64
Compound (SMILES): O=C(NCCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GYDSTQXJLLEDBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.39, ALogP 3.65, HBA 6, HBD 3, PSA 113.42, QED 0.44
Compound (SMILES): CN1CCN(c2cc(-c3cc(O)c4ncccc4c3)ccn2)CC1
InChIKey: INYHMKFEIYIEMI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) [Related pubchem assays: 2147 (qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)), 2421 (Probe Summary for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.4, ALogP 2.75, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CCN=C(S)NNc1ccccc1
InChIKey: DPELBGAJWVGUJS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.29, ALogP 1.91, HBA 2, HBD 3, PSA 36.42, QED 0.3
Compound (SMILES): Cc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: GNABGVZGNPIOIL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.36, ALogP 2.85, HBA 5, HBD 2, PSA 73.35, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c1
InChIKey: HHAZCSMPBQWFJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.47, ALogP 3.93, HBA 6, HBD 1, PSA 86.75, QED 0.61
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)on1)N1CCOCC1
InChIKey: JQHSWMRGAUNNPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 327.17, ALogP 3.12, HBA 4, HBD 0, PSA 55.57, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(N2CCOCC2)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: XJFJINZMGHGLPK-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. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.39, ALogP 3.88, HBA 7, HBD 1, PSA 67.58, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: JXJNRODPYGOYGE-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 362.36, ALogP 4.89, HBA 4, HBD 1, PSA 64.36, QED 0.56
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCC(N)=O.Cl
InChIKey: VVDQYBMQVZYDCY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.35, ALogP 1.24, HBA 5, HBD 2, PSA 86.47, QED 0.77
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H](O)[C@H]1O
InChIKey: SQMWSBKSHWARHU-AVNXNWIJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP -0.21, HBA 9, HBD 4, PSA 125.55, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(Cc2cccnc2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: JTGKUZGKSYNODZ-FIXWTPSTSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 500.64, ALogP 6.56, HBA 4, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
InChIKey: IRRBBFUDDSRXDM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.39, ALogP 1.86, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Sc1n[nH]c(C2COc3ccccc3O2)n1
InChIKey: WDUGNJIRKJHDNF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.27, ALogP 1.61, HBA 5, HBD 2, PSA 60.03, QED 0.74
Compound (SMILES): COc1ccc(C2(CNC(=O)/C=C\c3ccco3)CCCC2)cc1OC
InChIKey: MBUHXLRLEXBOPE-NTMALXAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.43, ALogP 3.94, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc21
InChIKey: KPVHQAJENXNUQC-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 363.39, ALogP 3.26, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): Cc1nc(Nc2ccc(F)cc2)nc(O)c1CCC(C)C
InChIKey: VGLRQUXOPQEKQZ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 289.35, ALogP 3.96, HBA 4, HBD 2, PSA 58.04, QED 0.87
Compound (SMILES): Cc1cc(C)cc(OCCSc2nc(-c3ccc(C(C)(C)C)cc3)nc3cc(=O)[nH]n23)c1
InChIKey: NCUDVNZAZRQKIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.59, ALogP 5.17, HBA 6, HBD 1, PSA 72.28, QED 0.33
Compound (SMILES): Cc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1
InChIKey: XXUXHPXKERVBDA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.21, ALogP 4.44, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(=O)N1C(=O)/C(=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c2ccccc21
InChIKey: XSZRJNMLZVCUNC-MSUUIHNZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.56, ALogP 2.35, HBA 7, HBD 1, PSA 103.86, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NC(C)C)c(=O)[nH]c2c1
InChIKey: BRZIDFJERDUKAE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.43, ALogP 1.56, HBA 6, HBD 2, PSA 110.26, QED 0.54
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCCc1ccccc1
InChIKey: RBCIHHYHCNCLDD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 421.44, ALogP 4.6, HBA 5, HBD 1, PSA 68.02, QED 0.43
Compound (SMILES): CCn1c(SCc2ccc(C(=O)OC)o2)nc2sc3c(c2c1=O)CCCC3
InChIKey: HTRKGCMKYDSFQS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.51, ALogP 4.03, HBA 8, HBD 0, PSA 74.33, QED 0.36
Compound (SMILES): O=C(NCCc1ccccn1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: ANWWWIFAIKKRMO-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 407.5, ALogP 2.81, HBA 4, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): Cc1c2cnccc2c(C)c2c1c1ccccc1n2CCOC(=O)c1ccccc1
InChIKey: PPANGFXMJDUHNG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 394.47, ALogP 5.82, HBA 4, HBD 0, PSA 44.12, QED 0.36
Compound (SMILES): c1ccc2sc(SCSc3nc4ccccc4s3)nc2c1
InChIKey: MXPRFFFCRFBOPX-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 346.53, ALogP 5.75, HBA 6, HBD 0, PSA 25.78, QED 0.35
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1F
InChIKey: BZJAXBJYQYDDTI-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.71, ALogP 1.48, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN(c1ccc(C(=O)Nc2nccs2)cc1)S(=O)(=O)c1ccccc1
InChIKey: LJZYYSIPPKMYER-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CN(C)c1ncnc2ccc(-c3ccoc3)cc12
InChIKey: RXFCRZSBAMHUMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.28, ALogP 2.96, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1
InChIKey: HYWXJPIEFHSGNB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.45, ALogP 4.25, HBA 5, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl
InChIKey: GCAQITKQIFCUJH-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.96, ALogP 3.21, HBA 9, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): CC(O)/C=C/c1cccc[n+]1C.[I-]
InChIKey: OZOUGNRGRPGZJG-UHDJGPCESA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 164.23, ALogP 0.91, HBA 1, HBD 1, PSA 24.11, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1CCCCc1ccccc1
InChIKey: FFWJGCZSJMMGEI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.38, ALogP 1.69, HBA 5, HBD 2, PSA 80, QED 0.8
Compound (SMILES): Fc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1
InChIKey: ISVBADRGPSRSQJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 291.29, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1cccc2c1[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@H](C(=O)O)[C@@H]([C@@H]1C2)N3C
InChIKey: YGWHMSNGVVTUIT-ZOTZHQQFSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 0.63, HBA 6, HBD 2, PSA 97.03, QED 0.82
Compound (SMILES): CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1
InChIKey: KWZHBTHVHGVQHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 297.83, ALogP 4.15, HBA 3, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
InChIKey: MAFMQEKGGFWBAB-UHFFFAOYSA-N
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 603.75, ALogP 2.83, HBA 12, HBD 1, PSA 121.4, QED 0.1
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4nc5ccccc5[nH]4)n3)nc(C)c2c1
InChIKey: XWSYQZVZZMFGFW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 445.51, ALogP 4.35, HBA 9, HBD 3, PSA 121.73, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccncc1
InChIKey: IINDGZZTWBXFNN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.57, ALogP 2.75, HBA 10, HBD 1, PSA 138.15, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1
InChIKey: ULBWRFXUHUOWPV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.33, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1ccco1
InChIKey: ZJZLUSTYWAHDRA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.82, ALogP 4.61, HBA 5, HBD 1, PSA 69.29, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1
InChIKey: CVJFAFVHCJXOOR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 419.32, ALogP 3.49, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1
InChIKey: LTTFPUGEFQUOCA-WAYWQWQTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.34, ALogP 1.57, HBA 6, HBD 0, PSA 91.14, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: RITMCBIAGVNBMU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.46, ALogP 2.14, HBA 7, HBD 1, PSA 73.85, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCc2cc(C)n(C)n2)sc1-c1ccccc1
InChIKey: ZEARHEKTDPWUDG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.44, ALogP 3.7, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1
InChIKey: UKPIGHAZWKACNG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.49, ALogP 4.1, HBA 5, HBD 0, PSA 59.5, QED 0.54
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DVXWKHCUMHCUFT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): CCOc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O
InChIKey: JZLRHKXCRQSFDX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.29, ALogP 4.33, HBA 4, HBD 2, PSA 78.45, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccncc4)ccc1c23
InChIKey: FXHWULXUHJDEOD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.4, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCC(=O)OCN1C(=O)C=CC1=O
InChIKey: YXEWPGYLMHXLPS-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN helicase (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 183.16, ALogP -0.18, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)N3c4ccc(F)cc4CCC3C)o2)c(C)c1Br
InChIKey: CKTMCUVQVQQRMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.32, ALogP 5.02, HBA 4, HBD 0, PSA 51.27, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2nnc(S(=O)(=O)c3ccc(C)c(C)c3)c2N)c(C)c1
InChIKey: SWRVDKGXKWNKFB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.53, ALogP 2.87, HBA 7, HBD 2, PSA 119.97, QED 0.65
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SC(C)C2
InChIKey: CIRBSGKDXMXVRN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.6, ALogP 3.95, HBA 8, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1
InChIKey: VUTFWHGHRQIFNE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 481.58, ALogP 4.79, HBA 7, HBD 0, PSA 84.04, QED 0.35
Compound (SMILES): O=C1c2ccccc2-c2c1cccc2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PHNVPXGEIXCTCT-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. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 386.41, ALogP 3.09, HBA 4, HBD 0, PSA 70.83, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIKey: QSPHYELBTCKGID-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccco1
InChIKey: HAMXCUKRWMKKRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.43, ALogP 5.74, HBA 3, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIKey: VCRWMKOXJCCNCQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.43, ALogP 2.56, HBA 7, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cccc2ncccc12)c1ccccc1
InChIKey: ZMGIOHDRVGQVCU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2
InChIKey: FOZWQDASVSXMSS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.48, ALogP 3.9, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIKey: HRVJDGBVFQGLAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.5, ALogP 3.96, HBA 9, HBD 0, PSA 83.12, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc1OC
InChIKey: YHSHNVSFZSPPTP-PKNBQFBNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.45, ALogP 3.8, HBA 4, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(Nc2ccc(NC(S)=NCc3ccco3)cc2)cc1
InChIKey: RSSWAHJYFRJZNK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.45, ALogP 4.93, HBA 4, HBD 3, PSA 58.79, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(OC)cc3c2=O)cc1
InChIKey: DVTPCRCVITUEFU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.53, ALogP 4.45, HBA 6, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): NCc1ccccc1.O=C(O)NCc1ccccc1
InChIKey: CGABNMAUJREYGO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.32
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1
InChIKey: DLCVFIMWFKVRTM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.28, ALogP 2.27, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)NCCOc2ccccc2)s1
InChIKey: PCXCUWFTNWHGTJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.44, ALogP 1.78, HBA 7, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1
InChIKey: CMUXJJAUJIUWNR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.4, ALogP 4.02, HBA 6, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: UCNYYAUURQUGHL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1
InChIKey: JHWISLMTUJNEQP-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1.[Br-]
InChIKey: JPYJXUDFYCKUJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 4.2, HBA 4, HBD 1, PSA 71.64, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1
InChIKey: HLHPYEQIFQNYFU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 321.41, ALogP 4.21, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2Br)c2ccncc12
InChIKey: PRWWNFQBJDDXGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.14, ALogP 4.84, HBA 4, HBD 0, PSA 65.26, QED 0.49
Compound (SMILES): O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XMAYXHVNQZIAPN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.83, ALogP 5.03, HBA 4, HBD 0, PSA 45.92, QED 0.39