lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC1C(CC)C(CCC)C(C#N)(C#N)C1(C#N)C#N
InChIKey: GVWUVVGKPXKBNC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 11150 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.43, ALogP 3.27, HBA 5, HBD 1, PSA 107.19, QED 0.73
Compound (SMILES): CCCn1cnc2cc(NCc3cccs3)ccc21
InChIKey: GEEPRJQOBSXLMW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.39, ALogP 4.12, HBA 4, HBD 1, PSA 29.85, QED 0.76
Compound (SMILES): COC(=O)c1ccc(COC(=O)C23CC4CC(CC(O)(C4)C2)C3)o1
InChIKey: WLOJPXBGRQFZAX-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 334.37, ALogP 2.44, HBA 6, HBD 1, PSA 85.97, QED 0.85
Compound (SMILES): O=C(COC(=O)c1cnccn1)Nc1ccc(Cl)cc1
InChIKey: JBAYOAGRTKGRMV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.69, ALogP 1.93, HBA 5, HBD 1, PSA 81.18, QED 0.87
Compound (SMILES): CCOC(=O)c1cnc2c(c(C)nn2CC)c1NC1CC1
InChIKey: AICBJKJQMWCWIV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.35, ALogP 2.51, HBA 6, HBD 1, PSA 69.04, QED 0.86
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIKey: KTEOIVMFGWSIHU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.32, ALogP 2.78, HBA 5, HBD 1, PSA 96.04, QED 0.65
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(Cc2c[nH]c3ccccc23)C1
InChIKey: TZIXTWFYPWIKSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.44, ALogP 4.41, HBA 3, HBD 1, PSA 45.33, QED 0.68
Compound (SMILES): CCn1c(-c2ccsc2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: YVULLEPDERZZNO-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 352.42, ALogP 2.68, HBA 6, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C1CC(c2cccs2)CC(=O)C1=CNCCN1CCNCC1
InChIKey: FTCBNFDTFOYQNE-OWBHPGMISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.46, ALogP 1.14, HBA 6, HBD 2, PSA 61.44, QED 0.48
Compound (SMILES): Cc1nc2c(C(=O)N3CCC4(CC3)OCCO4)cnn2c(C)c1Cc1cccc(Cl)c1
InChIKey: VIDPBWUTXOCHTQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.93, ALogP 3.57, HBA 6, HBD 0, PSA 68.96, QED 0.62
Compound (SMILES): Nc1nc(NC(=O)C(Cl)(Cl)Cl)nn1-c1ccccc1
InChIKey: VSFIFIOEYMXOMJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.57, ALogP 2.16, HBA 5, HBD 2, PSA 85.83, QED 0.83
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2c(C)nc(O)nc2O)o1
InChIKey: CUPZBCDMDRUQLS-ACGXKRRESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.51, ALogP 3.48, HBA 10, HBD 3, PSA 143.49, QED 0.56
Compound (SMILES): COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3
InChIKey: FKCYENFBFZUSDP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.27, ALogP 1.93, HBA 6, HBD 3, PSA 96.22, QED 0.74
Compound (SMILES): CS(=O)(=O)Cc1cc(Sc2ccccc2)nc(-c2ccncc2)n1
InChIKey: BLBXXOUTHPFSQJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.46, ALogP 3.23, HBA 6, HBD 0, PSA 72.81, QED 0.65
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ncccn1
InChIKey: DCCYIUBRKYZNGS-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 279.75, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CC(=O)N(CCc2ccccc2)C1
InChIKey: HGFJFVWUETXONG-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 352.39, ALogP 2.45, HBA 4, HBD 1, PSA 67.87, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(S)n2CCCN2CCOCC2)cc1
InChIKey: ABQIAURGKYAINF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 360.53, ALogP 3.25, HBA 6, HBD 1, PSA 43.18, QED 0.83
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(O)c(Br)c1)C1=C(CCCC1=O)N2c1ccccc1
InChIKey: WYYRSVLMNFELDT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.36, ALogP 5.77, HBA 4, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NNc1cccc2ccccc12
InChIKey: BVHVTZZZXUHZIO-CYVLTUHYSA-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 404.47, ALogP 3.61, HBA 5, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): Cc1ccc(N(C(=O)c2cc[nH]n2)C(C(=O)NC2CCCC2)c2cccs2)cc1
InChIKey: KCJPVRQGAWDAIM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.53, ALogP 4.23, HBA 4, HBD 2, PSA 78.09, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CNc2cccc(C#N)c2)cc1Cl
InChIKey: SJCMXDBERDEFQU-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 315.76, ALogP 3.27, HBA 4, HBD 2, PSA 74.15, QED 0.89
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN2CCN(Cc3ccccc3)CC2)n1
InChIKey: KYWPCPQHYGCBLB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.51, ALogP 2.52, HBA 8, HBD 2, PSA 92.43, QED 0.62
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)N1CCCCC1
InChIKey: FDVGLZNJTWCMOV-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 319.46, ALogP 3.31, HBA 5, HBD 0, PSA 46.09, QED 0.81
Compound (SMILES): O=C1CCCC2=C1C(c1ccco1)Nc1ccc3ccccc3c12
InChIKey: XBYFNXHXLBSRSE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 5.11, HBA 3, HBD 1, PSA 42.24, QED 0.68
Compound (SMILES): CN1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccccc2)CC1
InChIKey: WGXCCGRRPCONNE-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 389.5, ALogP 2.99, HBA 7, HBD 0, PSA 66.65, QED 0.68
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)Nc2cccc(C)n2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: BJURPVKRKZERBJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.51, ALogP 3.45, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cn1c2ccccc2c2nnc(SC3CCOC3=O)nc21
InChIKey: RLPSHTWDXGOTBD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 300.34, ALogP 1.92, HBA 7, HBD 0, PSA 69.9, QED 0.67
Compound (SMILES): CCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIKey: UMHWCORTPWZKGU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 491.66, ALogP 4.93, HBA 8, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: JICNGQWIIRKMMM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.83, ALogP 3.53, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIKey: MUDYJQGNHGRZBW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 286.36, ALogP 2.71, HBA 2, HBD 4, PSA 65.19, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1
InChIKey: LQDXVMKNUWKNGU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): CCOC(=O)C1CCCN(c2c(N3CCc4ccccc4C3)c(=O)c2=O)C1
InChIKey: ZQOUPYRHYOIYGL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.43, ALogP 1.62, HBA 6, HBD 0, PSA 66.92, QED 0.6
Compound (SMILES): CCOC(=O)CSc1snnc1-c1ccccc1
InChIKey: MGTQBMIGNHMCIF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.37, ALogP 2.86, HBA 6, HBD 0, PSA 52.08, QED 0.62
Compound (SMILES): O=C(/C(=C(\O)c1ccccc1)c1ncc[nH]1)c1ccccc1
InChIKey: KYAHOMWHQIFPLR-FOCLMDBBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.32, ALogP 3.72, HBA 3, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): COc1ccc(-c2nc(C)sc2CC(=O)O)cc1
InChIKey: GMCPJQBHRRYPTP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.32, ALogP 2.75, HBA 4, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): CCCSc1nsc(NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: VJZYFGBHINUQBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.52, ALogP 4.81, HBA 5, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIKey: TWYIRKAKKIDFNP-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 476.55, ALogP 3.7, HBA 7, HBD 1, PSA 98.5, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NCc1cccs1
InChIKey: JXYQVBSSUGXQQW-VMPITWQZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.23, ALogP 3.84, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(O)CC(NC(=O)c1ccncc1)c1ccccc1
InChIKey: NUJVFWWGRWNFLF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 2.03, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): CC(Sc1n[nH]c2c3ccccc3nc-2n1)C(=O)NC1CCCCC1
InChIKey: IYEOWXOQPABEOU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.47, ALogP 3.39, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): COc1cccc(/C=C/C(=C2/C(=O)N(c3ccccc3)N=C2C)c2ccc(Br)cc2)c1OC
InChIKey: UFERLHCCJDUFES-YCASKEOHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 503.4, ALogP 6.36, HBA 4, HBD 0, PSA 51.13, QED 0.37
Compound (SMILES): CC(=O)N1CCC(=NNc2nc3ccccc3s2)CC1
InChIKey: SHNWQKMOKLZLTN-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.38, ALogP 2.71, HBA 5, HBD 1, PSA 57.59, QED 0.86
Compound (SMILES): CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1NC(=O)C1CCC1
InChIKey: AGOPEKPBWZFFKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.44, ALogP 3.91, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CN1CCN(CC(=O)c2ccccc2F)CC1.O=C(O)C(=O)O
InChIKey: BKJHHZIUINDVHF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 236.29, ALogP 1.26, HBA 3, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cccs1
InChIKey: LFXOVFVOGLUMPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.45, ALogP 4, HBA 6, HBD 0, PSA 47.78, QED 0.51
Compound (SMILES): c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: DAWVEGMCMLEXJM-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 22349 nM (pChEMBL 4.651000022888184)
Descriptors: MW 367.46, ALogP 4.02, HBA 5, HBD 0, PSA 45.15, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2ccnc2)cc1C
InChIKey: SYMOOSSBHLSQQS-ZHZULCJRSA-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 392.46, ALogP 3.07, HBA 5, HBD 2, PSA 89.16, QED 0.46
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1cccc(Br)c1
InChIKey: LMGOXKZSDSQEGF-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 422.35, ALogP 3.68, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CN1CC(=O)N=C1NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: MUGRRTFAOONLNS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.9, ALogP 1.46, HBA 5, HBD 1, PSA 99.15, QED 0.81
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2ccc3nncn3n2)c1
InChIKey: GJUQXPRUEMZZMA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.81, ALogP 3.46, HBA 6, HBD 1, PSA 81.41, QED 0.57
Compound (SMILES): COc1cc(C2CC(=O)NC(SCC(=O)Nc3ccccc3C)=C2C#N)ccc1O
InChIKey: ACQANESRNJDMRM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.49, ALogP 3.42, HBA 6, HBD 3, PSA 111.45, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1OC
InChIKey: MYSFCVWXAMDIFI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): COc1ccc(Cn2cccc(NC(=O)Nc3cccc(C#N)c3)c2=O)cc1
InChIKey: NKHQHOXBCHVSBD-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 9069 nM (pChEMBL 5.039999961853027)
Descriptors: MW 374.4, ALogP 3.42, HBA 5, HBD 2, PSA 96.15, QED 0.72
Compound (SMILES): Cc1c(NCc2cc(Cl)ccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: AYZMROZHTRVBCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.81, ALogP 3.46, HBA 5, HBD 2, PSA 59.19, QED 0.76
Compound (SMILES): CC1=C(C#N)C(c2cccnc2)C2=C(O)c3ccccc3C2=N1
InChIKey: GFCBLSAWLKMKSK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.33, ALogP 3.75, HBA 4, HBD 1, PSA 69.27, QED 0.87
Compound (SMILES): COC(=O)CCCCC1SCC2NC(=O)NC21O
InChIKey: IPJBYSCSCXDDEE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.34, ALogP 0.21, HBA 5, HBD 3, PSA 87.66, QED 0.38
Compound (SMILES): O=C(NC1CC1)c1ccc(-n2cccc2)cc1
InChIKey: XQPXMYNJQGMBNI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 226.28, ALogP 2.37, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(F)cc1
InChIKey: QRSMKUPJAVMUSX-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.31, ALogP 1.85, HBA 4, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC(C)(C)C)c2ccco2)cc1
InChIKey: YFICKPRRHYSSLF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.57, ALogP 2.72, HBA 8, HBD 3, PSA 153.78, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)Nc1scc2c1c(=O)oc1ccccc12
InChIKey: AYQIKVZPZNRPOC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.37, ALogP 4.65, HBA 4, HBD 2, PSA 71.34, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c(C3CCCN(C(=O)NCc4ccccc4)C3)nc2c1
InChIKey: KVESZSYRCYJCRG-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 348.45, ALogP 3.96, HBA 2, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CCCCc1nc2cc(C(=O)N3CCN(c4nc(C)cnc4C)CC3)ccc2o1
InChIKey: UKJXBDZRKAHTHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.49, ALogP 3.54, HBA 6, HBD 0, PSA 75.36, QED 0.66
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1
InChIKey: FOYJSLSPWPQSGT-FUHWJXTLSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.4, ALogP 1.94, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): Cc1ccc(OCC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: IAPQXANGZKUWPO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.53, ALogP 4.33, HBA 5, HBD 0, PSA 58.56, QED 0.46
Compound (SMILES): Oc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)c(O)c1
InChIKey: DKYTYUJTRQWVBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.36, ALogP 4.37, HBA 4, HBD 3, PSA 69.14, QED 0.51
Compound (SMILES): Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O
InChIKey: GQFGHCRXPLROOF-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): Nc1cc(C(=O)OCC(=O)NCc2ccc(F)cc2)ccc1Cl
InChIKey: REMWFTWEKRPUEK-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 336.75, ALogP 2.53, HBA 4, HBD 2, PSA 81.42, QED 0.65
Compound (SMILES): Cc1cc(C)c2nc3nc(C)cc(C)c3c(N)c2c1
InChIKey: ZNPSDSMZKLWRLO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.33, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(SC)n(C)c(=O)c2C#N)cc1OC
InChIKey: VATMBSQRXUONHY-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 317.37, ALogP 2.06, HBA 7, HBD 0, PSA 77.14, QED 0.63
Compound (SMILES): Cc1ccc2[nH]c(SCCCCOc3ccccc3)nc2c1
InChIKey: YYNXQNXJTSUCCE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.44, ALogP 4.82, HBA 3, HBD 1, PSA 37.91, QED 0.5
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NCc1ccc2ccccc2c1
InChIKey: RIBPITRBKUJJLS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 4.67, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIKey: MQJNUABGJUASJP-PTNGSMBKSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 358.44, ALogP 2.94, HBA 4, HBD 1, PSA 75.6, QED 0.86
Compound (SMILES): CC(NC(=O)CCl)c1ccc(Cl)c(Cl)c1
InChIKey: IGSLPFRVZBFLCQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 266.56, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: KWWLKPHVTQJKOZ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 268.38, ALogP 2.84, HBA 5, HBD 1, PSA 63.08, QED 0.66
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCCCC1)N2
InChIKey: DHXWVWPVLLJSRG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.36, ALogP 4.73, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)c1
InChIKey: VXRMWRKFNYPHLK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.58, ALogP 5.44, HBA 6, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccc2c(c1)OCO2
InChIKey: LVNPKAYSAVROFC-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 435.55, ALogP 4.81, HBA 6, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: OVDXYCPRJZMRRT-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 364.83, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): O=C(CCSc1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: UMBUOEWOJSSRAS-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71507 nM (pChEMBL 4.145999908447266)
Descriptors: MW 344.44, ALogP 2.75, HBA 4, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1
InChIKey: JEAOCMOUPOMLIK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 475.41, ALogP 4.01, HBA 4, HBD 2, PSA 81.42, QED 0.46
Compound (SMILES): O=C(c1ccc(-n2cnnn2)cc1)N1CCCCC1
InChIKey: JNUBUUVSAUHVCX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.3, ALogP 1.29, HBA 5, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
InChIKey: LEZRZQWCQCVNNC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.38, ALogP 2.76, HBA 4, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): CCOc1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1OCC
InChIKey: MTIQRRREXMNXBT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.37, ALogP 3.61, HBA 4, HBD 2, PSA 76.24, QED 0.73
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccccc1NS(=O)(=O)N1CCCC1
InChIKey: VMWYCMGEHRKDPS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.41, ALogP 2.83, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: WBDHAEWVSWJVAF-WSDLNYQXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.51, ALogP 2.86, HBA 7, HBD 1, PSA 94.17, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2CC(C)=C(C)CC2C(=O)O)c1
InChIKey: DUMBLRUBVNUKHN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 346.38, ALogP 1.9, HBA 4, HBD 3, PSA 104.73, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(S(C)(=O)=O)CC3)c3ccccc23)cc1
InChIKey: BZRQHMRJRYXLMX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.49, ALogP 2.69, HBA 5, HBD 0, PSA 66.4, QED 0.7
Compound (SMILES): Cc1cc2nc(SCC(=O)O)nc(C)c2cc1C
InChIKey: QIXHXAXUUMNWCA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.33, ALogP 2.73, HBA 4, HBD 1, PSA 63.08, QED 0.68