lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)s2)sc2c1CCC(C)C2
InChIKey: PLRIAWZANVGSRK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.57, ALogP 3.94, HBA 8, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)c1nc2ccccc2s1
InChIKey: WVFUAJCVUKKUOB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 234.32, ALogP 2.82, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CC(=O)c1c(C)nc2sc3c(=N)n(N)cnc3c2c1-c1ccc(Cl)cc1
InChIKey: FYGHUGYNHCIYAX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.86, ALogP 3.67, HBA 7, HBD 2, PSA 97.65, QED 0.41
Compound (SMILES): Cc1cc(N)c2cc(OCCOc3ccc4nc(C)cc(N)c4c3)ccc2n1
InChIKey: IJWLPZOWYJMRPO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.44, ALogP 4.02, HBA 6, HBD 2, PSA 96.28, QED 0.51
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: OKZQFTSGJJHHIS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.44, ALogP 2.68, HBA 5, HBD 1, PSA 86.92, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1C
InChIKey: QMJJTVUQQJHHJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.58, ALogP 5.44, HBA 6, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): Cc1ccc(NCc2ccc(O)c3ncccc23)cc1
InChIKey: PVBOZCBROHHDLB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 264.33, ALogP 3.86, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCN1C(=O)C(=CNc2ccc(S(N)(=O)=O)cc2)C(=O)N(CC)C1=S
InChIKey: KNSFEWGMXUKDBS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.47, ALogP 0.63, HBA 6, HBD 2, PSA 112.81, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cc(Cl)nc3ccccc23)cc1
InChIKey: WLIJMVFRNBCIGF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.78, ALogP 4.24, HBA 4, HBD 0, PSA 56.26, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(OC2CSC2)cc1
InChIKey: QIEPYOOWVHKPFE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 364.26, ALogP 4.2, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): COC(=O)CSc1nc(-c2ccc(C)cc2)c2c(c1C#N)CCCC2
InChIKey: MYQWBRFJBJYRTD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.46, ALogP 4.07, HBA 5, HBD 0, PSA 62.98, QED 0.61
Compound (SMILES): COc1ccccc1CN(CC(=O)NCc1ccco1)C(=O)CNS(=O)(=O)c1ccccc1
InChIKey: BTUUXMCVYGPTSK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.54, ALogP 1.91, HBA 6, HBD 2, PSA 117.95, QED 0.44
Compound (SMILES): CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccccc1
InChIKey: JTAYRUOHLBXXJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.41, ALogP 2.45, HBA 5, HBD 0, PSA 72.91, QED 0.72
Compound (SMILES): C=CCNc1sc(C(=O)c2ccccc2)c(N)c1-c1nc2ccccc2s1
InChIKey: PSBAVGZWZWTDPK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.52, ALogP 5.44, HBA 6, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: NLVPUAFYVYULHA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.82, ALogP 3.88, HBA 4, HBD 2, PSA 80.57, QED 0.65
Compound (SMILES): CN1CCN(c2ccnc(-c3ccccc3C(F)(F)F)n2)CC1
InChIKey: FIEWMDQEAPHSBE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.33, ALogP 2.91, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1.Cl
InChIKey: YIWXEUIRYNIJHG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: PUBCHEM_BIOASSAY: Discovery of novel allosteric modulators of the M1 muscarinic receptor: Agonist NMS competition at M4. (Class of assay: confirmatory) [Related pubchem assays: 626, 1488, 1741 ]
Measurement: EC50 = 21440 nM (pChEMBL 4.670000076293945)
Descriptors: MW 319.4, ALogP 1.63, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCc1ccco1
InChIKey: MWNWKGAKUWGKRF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.75, ALogP 3.41, HBA 3, HBD 1, PSA 51.47, QED 0.92
Compound (SMILES): Cc1cccc(-c2noc(-c3ccccc3NC(=O)C3CC(=O)N(c4ccccc4C)C3)n2)c1
InChIKey: CNKFHYPVUSHPDN-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 1, PSA 88.33, QED 0.46
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C3(c4nnnn4C4CCCCC4)CCCCC3)cc2c1
InChIKey: FGXDPASLLXCEOD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.64, ALogP 4.48, HBA 9, HBD 2, PSA 109.42, QED 0.45
Compound (SMILES): Cc1ccc(/C(C#N)=C\c2cn(C)c3ccccc23)cc1
InChIKey: BXXHBPQGHBBZDJ-WJDWOHSUSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.35, ALogP 4.55, HBA 2, HBD 0, PSA 28.72, QED 0.63
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1ccc(C(=O)O)cc1
InChIKey: GMBHXFKGJRDYAD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 279.3, ALogP 2.82, HBA 4, HBD 2, PSA 81.14, QED 0.77
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cccnc2)cc1
InChIKey: UONONLVWMSQVOV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.45, ALogP 4.72, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)c1
InChIKey: GDHCGVGROROLKJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.47, ALogP 4.57, HBA 5, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2cn(CC(=O)N3CCCCCC3)c3ccccc23)cc1
InChIKey: URCRQQSGNKIGOO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.6, ALogP 4.98, HBA 5, HBD 1, PSA 71.41, QED 0.4
Compound (SMILES): COc1ccccc1Nc1nc(-c2sc(NC(=O)CC(C)C)nc2C)cs1
InChIKey: BDLPMFQXHUYZJK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.55, ALogP 5.31, HBA 7, HBD 2, PSA 76.14, QED 0.56
Compound (SMILES): N#Cc1c(-c2ccc(Br)cc2)nc2n(c1=O)CCCS2
InChIKey: BEHHAZMOPRXWKL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.23, ALogP 3.04, HBA 5, HBD 0, PSA 58.68, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1
InChIKey: ISIHBTUBCACZGP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.24, ALogP 0.69, HBA 4, HBD 3, PSA 93.03, QED 0.41
Compound (SMILES): CCCN(C(=O)c1cn(CC(C)C)c(=O)c2cc(OC)c(OC)cc12)c1cccc(C)c1
InChIKey: BHNSAULWIXPQRM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.55, ALogP 5.04, HBA 5, HBD 0, PSA 60.77, QED 0.5
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NC2CCCC2)n1CCc1ccccc1
InChIKey: NJALMZUKLSIXCP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 423.59, ALogP 3.6, HBA 6, HBD 1, PSA 64.74, QED 0.53
Compound (SMILES): CCCCSc1ccc(NC(=O)c2cccnc2)cc1
InChIKey: LJHVMYHYYTZTTE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.4, ALogP 4.23, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2)n1
InChIKey: LGSZZZYFJJSGEZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.33, ALogP 0.87, HBA 6, HBD 3, PSA 110, QED 0.57
Compound (SMILES): COc1cccc2cc(-c3nc(Cl)c4c5c(sc4n3)CC(C)CC5)c(=O)oc12
InChIKey: ZWVLUPVKLJUCNJ-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 412.9, ALogP 5.25, HBA 6, HBD 0, PSA 65.22, QED 0.33
Compound (SMILES): Cc1cnn(-c2ccc3nnc(-c4ccc(Br)cc4)n3n2)c1
InChIKey: JHOIOEDHWJAHGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.2, ALogP 3.05, HBA 6, HBD 0, PSA 60.9, QED 0.55
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccco2)on1
InChIKey: MKOWALWQGYKKOJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.72, ALogP 3.52, HBA 4, HBD 1, PSA 68.27, QED 0.8
Compound (SMILES): COC(=O)CSc1ncc2c(n1)-c1ccccc1N(Cc1ccccc1C)S2(=O)=O
InChIKey: XAJGBIUPVPVRKV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 441.53, ALogP 3.43, HBA 7, HBD 0, PSA 89.46, QED 0.34
Compound (SMILES): COc1ccc(N(C)C(=O)Nc2ccc3c(c2)nnn3C)cc1
InChIKey: XVMYWSXJMUXOAC-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 311.35, ALogP 2.65, HBA 5, HBD 1, PSA 72.28, QED 0.81
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)c(=O)n2C
InChIKey: NIYMHNUUPQFHOM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.46, ALogP 1.91, HBA 6, HBD 1, PSA 90.17, QED 0.69
Compound (SMILES): Fc1ccc2c(c1)c1nnc(S)nc1n2CCc1ccccc1
InChIKey: XDKAFOFWCMCHSJ-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 324.38, ALogP 3.65, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccco3)cc2)CC1
InChIKey: TYCMJYMXEBXFMF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 1, PSA 48.72, QED 0.94
Compound (SMILES): Brc1ccc(Cn2c(-c3ccc(Br)o3)nc3ccccc32)o1
InChIKey: XIYLXOICWPVXGN-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 422.08, ALogP 5.46, HBA 4, HBD 0, PSA 44.1, QED 0.44
Compound (SMILES): Cc1ccc(SCC2=NN(c3nc(C)cc(C)n3)C(=O)C2)cc1
InChIKey: ZQINASOKHOLGOX-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 326.43, ALogP 3.29, HBA 5, HBD 0, PSA 58.45, QED 0.81
Compound (SMILES): COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(C)cc2)c1OC
InChIKey: QVNDILWMFVYOEB-AAVFARQKSA-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 438.53, ALogP 5.9, HBA 4, HBD 0, PSA 51.13, QED 0.45
Compound (SMILES): COc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=NN2C(=O)c2ccccc2)cc1OC
InChIKey: DHNNLEVUIKFPQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 431.45, ALogP 4.6, HBA 6, HBD 0, PSA 94.27, QED 0.42
Compound (SMILES): O=c1cc(CN2CC=C(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
InChIKey: YNWHSVCAXPJBFT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 5.24, HBA 3, HBD 0, PSA 33.45, QED 0.37
Compound (SMILES): Cn1cc(Cl)c(-c2nnc(S)n2-c2ccccc2)n1
InChIKey: DGUINSCIRLRFFM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.77, ALogP 2.61, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1C1CCCCC1
InChIKey: UVRQSBGBBJKXJQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 545.68, ALogP 5.84, HBA 7, HBD 0, PSA 89.98, QED 0.3
Compound (SMILES): CCOCCCNC(=O)c1ccc(Br)cc1
InChIKey: WWFSKONDOUBGPV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.17, ALogP 2.61, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CCOc1ccc(NCc2nc3ccccc3n2CCOc2ccc(C)cc2)cc1
InChIKey: PMILZGQFJSUVJN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.51, ALogP 5.43, HBA 5, HBD 1, PSA 48.31, QED 0.41
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: NTWSFTHSIDVQFN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 488.97, ALogP 3.02, HBA 6, HBD 2, PSA 130.08, QED 0.61
Compound (SMILES): COc1cccc(OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1
InChIKey: UYAGPGYBWHBKAC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.83, ALogP 5.16, HBA 4, HBD 1, PSA 56.79, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=S)N2NC(=O)c2cccc(F)c2)cc1
InChIKey: NFAYZYDEORQWIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 526.98, ALogP 4.16, HBA 5, HBD 2, PSA 90.98, QED 0.45
Compound (SMILES): Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)C1CCOC1
InChIKey: CIKIRRFWSMBYHX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.45, ALogP 4.54, HBA 4, HBD 0, PSA 38.5, QED 0.68
Compound (SMILES): Oc1nc(Nc2ccccc2)sc1/C=C1\C=Nc2ccccc21
InChIKey: XAKFGUJDOOSGLA-ZRDIBKRKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.39, ALogP 4.85, HBA 5, HBD 2, PSA 57.51, QED 0.73
Compound (SMILES): CCC(C(=O)NC(C)(C)C)N(C(=O)Cn1nnc(-c2cccs2)n1)c1cnc2ccccc2c1
InChIKey: NMMCECJORDDLGS-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.59, ALogP 3.68, HBA 8, HBD 1, PSA 105.9, QED 0.44
Compound (SMILES): CN=C(S)N(CCc1c(C)[nH]c2ccc(C)cc12)Cc1cccs1
InChIKey: QKCPZWFKHBBANF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.55, ALogP 4.81, HBA 2, HBD 2, PSA 31.39, QED 0.38
Compound (SMILES): O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCC2(CC1)OCCO2
InChIKey: LTWUSAKSGJMCRY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 399.83, ALogP 2.48, HBA 6, HBD 0, PSA 73.14, QED 0.59
Compound (SMILES): Cc1cccc(C)c1N=C(S)N=Nc1c(O)n(C)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: DMPQBGQSCRTZKL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.61, ALogP 4.22, HBA 7, HBD 2, PSA 108.85, QED 0.25
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1
InChIKey: BKHIOMZMPGWBSS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.32, ALogP 3.61, HBA 6, HBD 1, PSA 77.75, QED 0.74
Compound (SMILES): COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: NDULPHWPXLMVSJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.47, ALogP 1.85, HBA 9, HBD 1, PSA 124.11, QED 0.7
Compound (SMILES): CN(c1cccc(Cl)c1)S(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: NIDHRUWVWOOWCL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.91, ALogP 4.29, HBA 4, HBD 2, PSA 95.16, QED 0.48
Compound (SMILES): COc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: JICZNRHKLQRCIO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 269.26, ALogP 3.15, HBA 4, HBD 1, PSA 81.05, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc3ncnc(NCc4cccs4)c3c2)o1
InChIKey: KRJRCFXYZBUBRL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of Dyrk1B kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 4269 nM (pChEMBL 5.369999885559082)
Descriptors: MW 379.44, ALogP 4.74, HBA 7, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1ccc(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cc1C
InChIKey: KNUUODDBPQNGDL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.57, ALogP 4.05, HBA 6, HBD 0, PSA 67.15, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(N4CCNCC4)c3c2)c1
InChIKey: CXLQFQXHYYKXJS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.48, ALogP 2.08, HBA 6, HBD 2, PSA 87.22, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCC2)c(Cl)c1Cl
InChIKey: OJNHHAODNWLQLM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.23, ALogP 3.22, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(CC2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: HZDGZAXBWMQSSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.87
Compound (SMILES): COc1ccc(Br)cc1-c1nc2c(c(=O)[nH]c(=O)n2Cc2ccccc2)n1C
InChIKey: QJTLLDWFHIQWEP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.29, ALogP 2.91, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C(F)(F)F)C(c2sccc2C)NC(S)=N1
InChIKey: ITKQMDBARQDCEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.47, ALogP 4.92, HBA 4, HBD 3, PSA 53.49, QED 0.63
Compound (SMILES): N#Cc1c(NC(=O)C2CCCO2)sc2c1CCCCCC2
InChIKey: NPZVRSNKMFQWAA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.42, ALogP 3.4, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): CCCCCCCCc1n[nH]c(SCC(C)=O)n1
InChIKey: DHSFRIPKVDKQRP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.41, ALogP 3.39, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCc1ccc(C2=C(C)C(N3CCC(C(=O)Nc4ccc(F)cc4)CC3)=NS2(=O)=O)cc1
InChIKey: DEKIQGOZRLEDCP-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 455.56, ALogP 4.21, HBA 4, HBD 1, PSA 78.84, QED 0.75
Compound (SMILES): CN(Cc1ccon1)C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
InChIKey: VDOXIHXQNDLCFK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.4, ALogP 2.04, HBA 5, HBD 1, PSA 78.68, QED 0.79
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4c(C)cccc34)cc2c1
InChIKey: RBSLTIPTGDTRFM-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 390.44, ALogP 3.87, HBA 4, HBD 2, PSA 84.33, QED 0.51
Compound (SMILES): CCOC(=O)CSc1nc(N)nc(C)c1Br
InChIKey: LIOSKGHVFJCJGJ-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 306.19, ALogP 1.78, HBA 6, HBD 1, PSA 78.1, QED 0.52
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nc[nH]n2)nc1C
InChIKey: SZVPRRWISANERO-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 417.52, ALogP 3.07, HBA 8, HBD 1, PSA 101.07, QED 0.44
Compound (SMILES): COC(=O)c1ccc(CSc2ncnc3ccccc23)o1
InChIKey: SRUCKTRKFOXPDQ-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 300.34, ALogP 3.3, HBA 6, HBD 0, PSA 65.22, QED 0.42
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VMGIOMLIXQRFNI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.37, ALogP 3.77, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)c3ccccc32)cc1OC
InChIKey: ABTFXSKRSFOFFT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 492.55, ALogP 3.8, HBA 7, HBD 1, PSA 103.7, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(C(=O)O)cc2)c(N)c1-c1ccccc1
InChIKey: UGBINGQJQGVDDB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 3.13, HBA 4, HBD 2, PSA 81.14, QED 0.78
Compound (SMILES): CCOP(=O)(OCC)C(C#N)=C1SCN(c2ccc(Cl)cc2)CS1
InChIKey: ZALVDCZZODGNLH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.88, ALogP 5.5, HBA 7, HBD 0, PSA 62.56, QED 0.46
Compound (SMILES): Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCc4ccccc4)c(=O)c32)c1
InChIKey: MYJXZJUJCFUZAC-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 450.54, ALogP 4.33, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCN2CCNCC2)cc1.O=C(O)C(=O)O
InChIKey: ONLUJSVNPQOYEM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.5, ALogP 3.69, HBA 3, HBD 1, PSA 24.5, QED 0.78
Compound (SMILES): Cc1nc2sc(C(N)=O)c(N)c2c(C)c1CC(=O)c1ccccc1
InChIKey: HMLNXHABJLZURU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.42, ALogP 3.02, HBA 5, HBD 2, PSA 99.07, QED 0.71
Compound (SMILES): Cc1cc(N)n2ncc(-c3cccc(Br)c3)c2n1
InChIKey: ZICNUCDPXGCYHT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.16, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C(C)C)cc1
InChIKey: LGQUXHWIWDFVNO-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 484.58, ALogP 3.72, HBA 7, HBD 1, PSA 102.76, QED 0.55
Compound (SMILES): CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: ATFNUSPXCODRJQ-VXNXHJTFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.66, ALogP 3.98, HBA 5, HBD 3, PSA 113.6, QED 0.37