lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCCc3ccccc3)cn2)C1
InChIKey: PZXUNOBSZVXIMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.44, ALogP 3.29, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): Cc1n[nH]c(N=Nc2ccc(O)cc2)n1
InChIKey: ZEUCMUNWWGISSI-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 4833 nM (pChEMBL 5.320000171661377)
Descriptors: MW 203.21, ALogP 2.23, HBA 5, HBD 2, PSA 86.52, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: LKWJKVAIURFHNT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 499.64, ALogP 3.31, HBA 7, HBD 1, PSA 99.26, QED 0.41
Compound (SMILES): CCN1C(=S)SC(=O)C1=C1C=C(C)OC(C)=C1
InChIKey: GZSRYRGCZKSDBY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.38, ALogP 2.96, HBA 4, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCNC(=O)c1c(NC(=O)c2cc(-c3cc(C)ccc3O)[nH]n2)sc2c1CCCC2
InChIKey: FROCDKXVIGKGFN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.53, ALogP 4.03, HBA 5, HBD 4, PSA 107.11, QED 0.5
Compound (SMILES): CCn1c(C)c(C(C)=O)c(N2CCN(C(=O)c3ccco3)CC2)nc1=S
InChIKey: JDXFWGFXMYJIAT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 374.47, ALogP 2.7, HBA 7, HBD 0, PSA 71.58, QED 0.61
Compound (SMILES): CCn1cc(Br)c(C(=O)Nc2ccc(F)c(Cl)c2)n1
InChIKey: IQRXJRNWSVIZOW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.59, ALogP 3.71, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1
InChIKey: GCVQIGHVKKCWJF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 424.52, ALogP 3.46, HBA 5, HBD 0, PSA 80.48, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(N/C=C/C(=O)c2ccc(C)o2)cc1
InChIKey: AMOJPNAFAOFEBF-MDZDMXLPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.32, ALogP 3.35, HBA 4, HBD 2, PSA 71.34, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccco1)N(c1ccccn1)c1ccccn1
InChIKey: VVZAODPQTBZEMJ-MDZDMXLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.31, ALogP 3.45, HBA 4, HBD 0, PSA 59.23, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)NCCCCCNC(=O)OC(C)(C)C)cc1
InChIKey: UJLZQLBWHZNEJR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 487.56, ALogP 3.26, HBA 7, HBD 4, PSA 151.51, QED 0.28
Compound (SMILES): CCOc1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2CCCN(C)C)cc1OC
InChIKey: INCPRGNKTPYYAY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.56, ALogP 4.31, HBA 6, HBD 0, PSA 72.22, QED 0.49
Compound (SMILES): COc1nc(Cl)cn(-c2ccc(Cl)cc2)c1=O
InChIKey: OMNLULDBOACTLO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 271.1, ALogP 2.55, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): CCCCCC(=O)Nc1cc2nc(O)cc(COC)c2cc1C
InChIKey: SDGDWBIPWZFTRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 3.91, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): CCN(CC(=O)Nc1cc(Cl)ccc1C)c1ncnc2sc(C)c(C)c12
InChIKey: VTDVDFLRAJPTLY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 388.92, ALogP 4.73, HBA 5, HBD 1, PSA 58.12, QED 0.69
Compound (SMILES): COc1ccc(-n2nnnc2SCc2nc3ccccc3s2)cc1
InChIKey: HXTRKNMGFKVWDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.45, ALogP 3.57, HBA 8, HBD 0, PSA 65.72, QED 0.51
Compound (SMILES): CCCC(c1nnnn1Cc1ccco1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIKey: BTLRQWTVQRIMPM-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 414.94, ALogP 3.94, HBA 7, HBD 0, PSA 63.22, QED 0.58
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1)NCc1cccs1
InChIKey: FHBRJJQTFSTYDE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 439.54, ALogP 4.05, HBA 6, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): Clc1cccc(Cl)c1Cn1ccc(C2CC2)n1
InChIKey: VEZDWISOSWOBQD-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 267.16, ALogP 4.12, HBA 2, HBD 0, PSA 17.82, QED 0.82
Compound (SMILES): COC(=O)c1c(CSc2cccc(C)c2)noc1C(=O)NCc1ccco1
InChIKey: XIKVUSLZDFTFKN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.43, ALogP 3.58, HBA 7, HBD 1, PSA 94.57, QED 0.49
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1
InChIKey: UAYJMEHJRPATLM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.52, ALogP 3.05, HBA 6, HBD 1, PSA 83.36, QED 0.78
Compound (SMILES): CCCSC(=S)c1c(C)nn(-c2ccccc2)c1O
InChIKey: KQFKPYLNUJVRPI-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 292.43, ALogP 3.71, HBA 5, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1CCc2ccccc2C1
InChIKey: GDKVRVQEYQJEEM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.88, ALogP 2.99, HBA 6, HBD 0, PSA 63.91, QED 0.65
Compound (SMILES): COc1ccc(N2C(=O)CSC23C(=O)N2c4c(cccc43)C(C)=CC2(C)C)cc1
InChIKey: VFCLHRQOXCAHOE-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 = 30840 nM (pChEMBL 4.510000228881836)
Descriptors: MW 406.51, ALogP 4.17, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CC(=O)CSc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cn1
InChIKey: FIJUAUXILJRSJJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92498 nM (pChEMBL 4.033999919891357)
Descriptors: MW 311.41, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccncc1)=N2
InChIKey: DVRBBTZTZLHUFG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.39, ALogP 3.82, HBA 6, HBD 1, PSA 72.01, QED 0.78
Compound (SMILES): Brc1ccc(-c2cn3c(n2)CCc2ccc4cccnc4c2-3)cc1
InChIKey: LVXLZDXXAAXWKS-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 376.26, ALogP 4.95, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(-c3ccccn3)nc3cccc(C)n23)cc1
InChIKey: LPDMVULPSZEHFT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): CCC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccccc3)n2C)c1
InChIKey: NCUKLJYTGPWBEZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 380.47, ALogP 3.81, HBA 6, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12
InChIKey: KNUBLUWOFCGKRZ-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 16220 nM (pChEMBL 4.789999961853027)
Descriptors: MW 321.38, ALogP 3.76, HBA 4, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): C=CCNC(=S)NNC(=O)COc1cccc(Cl)c1
InChIKey: XTYNORJBIXOWDQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.78, ALogP 1.4, HBA 3, HBD 3, PSA 62.39, QED 0.44
Compound (SMILES): CCC(=O)NCc1c(Cl)cccc1-n1cccc1
InChIKey: DQIAKTVUWOZUBQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.74, ALogP 3.16, HBA 2, HBD 1, PSA 34.03, QED 0.9
Compound (SMILES): COc1ccc(C2CC(=O)C(CS(=O)(=O)c3ccccc3)C(=O)C2)cc1
InChIKey: OJZAFKHSOAGNHE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.44, ALogP 2.8, HBA 5, HBD 0, PSA 77.51, QED 0.75
Compound (SMILES): CC(C)=C1C2CCC1C1C(=O)N(c3nc(-c4ccc(C(C)C)cc4)c(C)s3)C(=O)C21
InChIKey: YNPHMVQAAKOGKZ-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  3790 nM (pChEMBL 5.421000003814697)
Descriptors: MW 420.58, ALogP 5.72, HBA 4, HBD 0, PSA 50.27, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)cc1
InChIKey: VVSHNSYOXKOTJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.46, ALogP 4.05, HBA 6, HBD 0, PSA 71.7, QED 0.55
Compound (SMILES): CCn1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: XXJJMKJJSMFYRA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 256.33, ALogP 3.14, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2cc(CC)ccn2c1C(=O)OC
InChIKey: RPDSJPMMXLLMAO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.53, ALogP 2.66, HBA 7, HBD 0, PSA 98.99, QED 0.61
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCN4CCN(Cc5ccccc5)CC4)oc3nc2c1
InChIKey: ZYXWNMJZDMHGDT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.54, ALogP 3.54, HBA 6, HBD 1, PSA 70.84, QED 0.47
Compound (SMILES): COc1cc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2cc1OC
InChIKey: WGQLEONTRACMBO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.45, ALogP 2.85, HBA 7, HBD 1, PSA 79.4, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccco1
InChIKey: VFHPAWYPWGGPTF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 278.31, ALogP 2.56, HBA 6, HBD 1, PSA 72.2, QED 0.78
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3ccc(Cl)cc3)sc2c1
InChIKey: SNZRQHRBHHDTBH-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 378.91, ALogP 5.08, HBA 5, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2cc[nH]n2)cc1
InChIKey: PYPWTMLSTCMTBH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.24, ALogP 1.86, HBA 3, HBD 2, PSA 74.85, QED 0.79
Compound (SMILES): O=C(NCC1CCCO1)c1sc2cc(Cl)ccc2c1Cl
InChIKey: HFCSBQVBMRLYQE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.24, ALogP 4.12, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)C3CC=CCC3C(=O)O)c2C#N)C1
InChIKey: QPLLVENXOUMKGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.52, ALogP 4.38, HBA 4, HBD 2, PSA 90.19, QED 0.75
Compound (SMILES): COCCn1c(C)cc(C(=O)COC(=O)c2[nH]nc3ccccc23)c1C
InChIKey: WBQJAPSBKVHEAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.39, ALogP 2.67, HBA 6, HBD 1, PSA 86.21, QED 0.52
Compound (SMILES): CC/C(NCc1ccc2c(c1)OCO2)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O
InChIKey: FEUKIFCTVKIQLM-OBGWFSINSA-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 399.45, ALogP 2.58, HBA 6, HBD 2, PSA 96.97, QED 0.58
Compound (SMILES): COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O
InChIKey: AVQFMOYGSSVKAA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.33, ALogP 0.47, HBA 5, HBD 2, PSA 93.19, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(NC3CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1
InChIKey: VDLBEKYRSSZRNV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.95, ALogP 3.04, HBA 6, HBD 1, PSA 96.02, QED 0.5
Compound (SMILES): N#Cc1c(N2CCCCC2)nc(N)c2c(N)nc3c(c12)CC(c1ccccc1)O3
InChIKey: BWBIBKSZOXBZAY-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.46, ALogP 3.33, HBA 7, HBD 2, PSA 114.08, QED 0.69
Compound (SMILES): CCCC(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2OC)CC1.Cl
InChIKey: QFXSOOFUFNDZIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 3.39, HBA 7, HBD 0, PSA 59.31, QED 0.57
Compound (SMILES): Cc1ccc2nc(-c3cc(N)cc(N)c3)oc2c1
InChIKey: NFWUJCSBGBVBPE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 239.28, ALogP 2.97, HBA 4, HBD 2, PSA 78.07, QED 0.64
Compound (SMILES): Cc1cc(C(=O)OC(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c(C)o1
InChIKey: NFNFFRYYCOASTJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.86, ALogP 5.4, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): Nc1nc(CCl)nc(Nc2ccc3ccccc3c2)n1
InChIKey: TUHLIPYSHRIRKP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 285.74, ALogP 3.09, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): CC(C)C(=O)Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2
InChIKey: SAIMIFSPWHSOMI-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 339.46, ALogP 4.76, HBA 3, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1ccccc1N1C(=O)c2sc3nc4c(c(=O)n3c2C1=O)CCC4
InChIKey: GYSBZJAKQUEIOW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.39, ALogP 2.35, HBA 6, HBD 0, PSA 71.75, QED 0.63
Compound (SMILES): CCOc1ccccc1C1CC(=O)Nc2cc3c(cc21)OCCO3
InChIKey: HXLBMKLWUOTIRO-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 325.36, ALogP 3.33, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): O=C(O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1
InChIKey: LYKCLBZVYHKEMC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.37, ALogP 2.63, HBA 5, HBD 1, PSA 83.64, QED 0.87
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1)N1CCOCC1
InChIKey: IGJJFMIOJHVPQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.52, ALogP 3.78, HBA 6, HBD 1, PSA 76.06, QED 0.49
Compound (SMILES): CCc1c(C)sc(NC(=O)c2cc(C3CC3)on2)c1C#N
InChIKey: TZNWDLLWEJLMRI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 301.37, ALogP 3.61, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN(C)C1CCCCC1
InChIKey: NXIJSMJOXVJASK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.87, ALogP 3.81, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1
InChIKey: BFRIHGBQKRUYGQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.61, ALogP 4.86, HBA 7, HBD 2, PSA 104.36, QED 0.51
Compound (SMILES): CCc1ccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c(Br)c1
InChIKey: KRLGCBSRYIXFIP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.33, ALogP 3.4, HBA 4, HBD 3, PSA 70.59, QED 0.62
Compound (SMILES): COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCc2ccccc2)cc1
InChIKey: HXOBYALENINJQU-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.55, ALogP 5.49, HBA 6, HBD 1, PSA 51.97, QED 0.39
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)C(C(=O)OC)C1c1cccc(OC)c1
InChIKey: UEBDQFADFHLIGO-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 421.49, ALogP 4.38, HBA 6, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccccc3)n2)cc1
InChIKey: WMJZITXAXMNGCH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 249.32, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(/C=C2/C(=O)NC(=O)N(CC3CCCO3)C2=O)cc1
InChIKey: JMMZNRHHHLCSTO-ATVHPVEESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.44, ALogP 2.17, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1cccs1
InChIKey: OZEFAMBSYYPBJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.52, ALogP 5.35, HBA 4, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
InChIKey: XSQDEOJNULNBPG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 41367 nM (pChEMBL 4.380000114440918)
Descriptors: MW 512.97, ALogP 2.92, HBA 8, HBD 1, PSA 107.19, QED 0.49
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccncc2)ccc1N1CCCC1
InChIKey: ABIAKGBNPLWPNO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.54, ALogP 3.74, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN1CC(C)OC(C)C1
InChIKey: OPYHRWXSUISEBZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.55, ALogP 3.7, HBA 7, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1-c1ccc2c(c1)OCCO2
InChIKey: WVCKCCUIIGPPNB-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 390.26, ALogP 3.76, HBA 6, HBD 1, PSA 49.17, QED 0.68
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)CNC(=O)/C=C/c2ccco2)c2ccccc21
InChIKey: IMCKPAWAXOWZJN-BHMRXRLUSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94089 nM (pChEMBL 4.026000022888184)
Descriptors: MW 378.39, ALogP 3.57, HBA 6, HBD 2, PSA 109.19, QED 0.37
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)N1N=C2/C(=C/c3ccc(OC)cc3)CCCC2C1c1ccc(OC)cc1
InChIKey: TZCDPJMXJYOUEA-HEHNFIMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 547.68, ALogP 5.33, HBA 9, HBD 1, PSA 102.07, QED 0.36
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(O)c1
InChIKey: POBPERKDABMFOH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.32, ALogP 1.61, HBA 6, HBD 3, PSA 119.85, QED 0.71
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21
InChIKey: JQVDKZGPMNGDQC-PGMHBOJBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.47, ALogP 4.68, HBA 4, HBD 0, PSA 55.2, QED 0.46
Compound (SMILES): Cc1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1C
InChIKey: OAGZOOCUGVUJKM-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 302.36, ALogP 1.85, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): Clc1ccc2[nH]c(-c3ccccc3)cc2c1
InChIKey: GQGZSWYJDNGSBE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 227.69, ALogP 4.49, HBA 0, HBD 1, PSA 15.79, QED 0.63
Compound (SMILES): CC(C)c1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccccc1
InChIKey: FIKKMCDXXDNJBD-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 332.36, ALogP 3.62, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccccc2N2CCN(C)CC2)c1
InChIKey: QOKAIPLCDPHDIW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.52, ALogP 3.89, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CCCc1nc2oc3c(NCC4CCCO4)ncnc3c2c2c1COC(C)(C)C2
InChIKey: QGGVMIGISLLAKU-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 396.49, ALogP 4.17, HBA 7, HBD 1, PSA 82.3, QED 0.69
Compound (SMILES): Cc1cc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1C
InChIKey: XGUYKNWCDOOQFE-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 400.89, ALogP 5.05, HBA 4, HBD 3, PSA 74.5, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccn2)c2c1-c1nc(N3CCOCC3)ncc1CC2
InChIKey: WURWSPXKJVUPKN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.41, ALogP 1.97, HBA 7, HBD 0, PSA 68.96, QED 0.71
Compound (SMILES): CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2c(CN2CCOCC2)c1O
InChIKey: AKJZEMOOIFNPJR-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.49, ALogP 3.75, HBA 7, HBD 1, PSA 80.73, QED 0.52
Compound (SMILES): C=CCSC1=Nc2sccc2C2=NC(=O)CN12
InChIKey: UJHBLSGKRDPGGZ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 18459 nM (pChEMBL 4.730000019073486)
Descriptors: MW 263.35, ALogP 2.26, HBA 5, HBD 0, PSA 45.03, QED 0.77
Compound (SMILES): COc1ccc(Nc2nccc3c2nnn3C)cc1
InChIKey: KWHPMDHUMCXZTQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 255.28, ALogP 2.12, HBA 6, HBD 1, PSA 64.86, QED 0.78
Compound (SMILES): Cc1[nH]c2ccccc2c1C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21
InChIKey: UQYJDANMNQCJSQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.45, ALogP 3.99, HBA 4, HBD 2, PSA 74.79, QED 0.53
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc1OC
InChIKey: LPNHFMYVRCKDFF-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 441.55, ALogP 4.67, HBA 7, HBD 0, PSA 77.69, QED 0.47
Compound (SMILES): Cc1cnc(C(=O)Nc2nccs2)cn1
InChIKey: FGEWVMQUDIVVTO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 220.26, ALogP 1.49, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): COc1ccc(CNCCC(c2ccc(OC(C)C)cc2)C(C)C)cc1OC
InChIKey: AKKNPBZYGGQDLY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.55, ALogP 5.41, HBA 4, HBD 1, PSA 39.72, QED 0.53
Compound (SMILES): CCOC(=O)C1CCCN(Cc2cc(Br)ccc2OC)C1
InChIKey: JVSBYEKOSZSRFP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.26, ALogP 3.23, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: GYNRRXBYAWRAFE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.45, ALogP 3.84, HBA 8, HBD 1, PSA 102.1, QED 0.6