lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12
InChIKey: CKVNQYMVLRRYTD-AFUMVMLFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.47, ALogP 3.95, HBA 7, HBD 2, PSA 111.33, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(/C=N/CCN3CCNCC3)c2O)cc1
InChIKey: YKONOPSXMXUHKG-LFVJCYFKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.47, ALogP 2.48, HBA 8, HBD 2, PSA 108.82, QED 0.35
Compound (SMILES): O=S(=O)(N/N=C1/CCCc2ccccc21)c1ccc(Br)cc1
InChIKey: YYSQNBQAJUVZLO-VLGSPTGOSA-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 379.28, ALogP 3.47, HBA 3, HBD 1, PSA 58.53, QED 0.83
Compound (SMILES): CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccccc2)=C1O
InChIKey: NUCABUUJPSPOEG-WSDLNYQXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 347.37, ALogP 4.64, HBA 5, HBD 1, PSA 72.03, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1ccccn1
InChIKey: DVKPORJNYNDWEZ-LICLKQGHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.31, ALogP 3.32, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cccc([N+](=O)[O-])c1O
InChIKey: KYBLSCDXUXRBAI-RQZCQDPDSA-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 367.33, ALogP 1.1, HBA 9, HBD 2, PSA 148.43, QED 0.38
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccc(-n2ccnc2)cc1
InChIKey: JUCYUZOBYVIZFK-LDADJPATSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.42, ALogP 2.47, HBA 4, HBD 2, PSA 54.24, QED 0.52
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZXKHBXPQXJFMSB-HKWRFOASSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.27, ALogP 3.76, HBA 6, HBD 1, PSA 84.83, QED 0.37
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cccs1
InChIKey: WUIHKIZIVAHEQN-JBZDNPHWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 256.33, ALogP 3.18, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): CCOc1ccccc1/C=N/Nc1cc(C)nc2ccc(C)cc12
InChIKey: KEZHGZQPCVWTLX-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.41, ALogP 4.7, HBA 4, HBD 1, PSA 46.51, QED 0.55
Compound (SMILES): O=C(CSCc1ccccc1Br)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: SNCOFRUFIKHMSP-AFUMVMLFSA-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 504.45, ALogP 4.22, HBA 5, HBD 1, PSA 71, QED 0.41
Compound (SMILES): CC1=Nc2ncnn2C(c2cccc(F)c2)/C1=C(\O)OC(C)C
InChIKey: VDHWJEDSLINIDX-FYWRMAATSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.34, ALogP 3.31, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NN/C(C)=C/C(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: QWHDMPYVOGEUNX-BQYQJAHWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.27, ALogP 3.24, HBA 4, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): O=C1OCCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: HEQIRHGTZBKRNY-UXBLZVDNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 232.24, ALogP 2.14, HBA 4, HBD 0, PSA 44.76, QED 0.55
Compound (SMILES): COc1cc(C(=O)/N=c2\sc3c(C)ccc(OC)c3n2C)cc(OC)c1OC
InChIKey: YECYBFZGIGRHBT-MRCUWXFGSA-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 402.47, ALogP 3.32, HBA 7, HBD 0, PSA 71.28, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1C)c1cccs1
InChIKey: ZLTSMFFIOWWQAR-PCLIKHOPSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.57, ALogP 4.39, HBA 7, HBD 1, PSA 76.35, QED 0.21
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(N)=O)=C(C#N)C1c1ccccc1
InChIKey: KBDHFYWHXNFHOC-OBGWFSINSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.44, ALogP 3, HBA 6, HBD 2, PSA 108.7, QED 0.76
Compound (SMILES): Cc1snc(S(=O)(=O)/C(C#N)=N/Nc2ccc(C(F)(F)F)cc2)c1C#N
InChIKey: VTHMKTWAVMZVPH-CIAFOILYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.38, ALogP 3.06, HBA 8, HBD 1, PSA 119, QED 0.48
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2ccc(O)cc2)c1
InChIKey: AVTWJROQUOJFGC-YBFXNURJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 2.5, HBA 4, HBD 3, PSA 90.79, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N/N=C(\C)Cc2ccccc2)cc1
InChIKey: NBKPTPPATTYBRZ-KGENOOAVSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.4, ALogP 2.16, HBA 4, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): CCCCOc1ccc(CCC(=O)N/N=C/c2ccco2)cc1
InChIKey: ZSAYETVJGXTJPH-XMHGGMMESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.39, ALogP 3.54, HBA 4, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): Clc1ccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)cc1
InChIKey: XAYYZTDJSNQKGO-WSDLNYQXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.82, ALogP 4.9, HBA 6, HBD 1, PSA 76.2, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc2c(c1)OCO2
InChIKey: DAJGUZCMQZDNQR-CPNJWEJPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 310.35, ALogP 3.19, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): COc1cc(/C=N/NC(=O)C2CCN(CC(O)COCc3ccccc3)CC2)cc(OC)c1OC
InChIKey: XUUJANTVMAANDI-JFLMPSFJSA-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 485.58, ALogP 2.45, HBA 8, HBD 2, PSA 101.85, QED 0.35
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccc(O)cc1
InChIKey: KCHASPZDZJEKBW-GIJQJNRQSA-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 296.33, ALogP 1.92, HBA 4, HBD 1, PSA 69.97, QED 0.51
Compound (SMILES): CCC1(C)NC(=O)N(/N=C/c2ccc(C)s2)C1=O
InChIKey: XSYGEUDRWBGQFE-NTUHNPAUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.34, ALogP 2.11, HBA 4, HBD 1, PSA 61.77, QED 0.67
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1ccccn1
InChIKey: GAZSXAJUULQACJ-WYMLVPIESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 238.25, ALogP 2.91, HBA 4, HBD 1, PSA 66.14, QED 0.66
Compound (SMILES): CCSC(C)CC1C/C(=N/O)c2c(C)noc2C1
InChIKey: WSPHPYGXDDGWJW-KAMYIIQDSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.38, ALogP 3.26, HBA 5, HBD 1, PSA 58.62, QED 0.67
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc3c(s2)CCCC3)c1O
InChIKey: OGUDLMSRWCHDFY-UFWORHAWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  11939 nM (pChEMBL 4.922999858856201)
Descriptors: MW 345.42, ALogP 2.29, HBA 6, HBD 3, PSA 94.81, QED 0.59
Compound (SMILES): CCCCCCC(=O)N/N=C/Cc1ccccc1
InChIKey: RLDWKXDIBOORNR-DTQAZKPQSA-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 246.35, ALogP 3.3, HBA 2, HBD 1, PSA 41.46, QED 0.43
Compound (SMILES): COc1ccc(/N=C/c2sc3ccccc3c2Cl)cc1
InChIKey: GGFKRAYKEKGKHD-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.8, ALogP 5.31, HBA 3, HBD 0, PSA 21.59, QED 0.6
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CNc3c(NC4CCCCC4)c(=O)c3=O)cc2)cc1
InChIKey: UYARBXVWKRZWMI-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 447.54, ALogP 3.58, HBA 6, HBD 3, PSA 96.53, QED 0.43
Compound (SMILES): COCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIKey: PUBBACSELGMXAD-ARDXNMSASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 3.45, HBA 5, HBD 1, PSA 72.69, QED 0.65
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2cccs2)/c(=N/c2ccccc2)s1
InChIKey: RTYKXUJYLFBXHU-ZCXUNETKSA-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 358.44, ALogP 3.04, HBA 7, HBD 0, PSA 60.66, QED 0.67
Compound (SMILES): Fc1cccc(/C=N/Nc2cc(N3CCOCC3)ncn2)c1
InChIKey: NDAPSSVOIVJURB-VXLYETTFSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 301.32, ALogP 1.9, HBA 6, HBD 1, PSA 62.64, QED 0.69
Compound (SMILES): O=C(Cn1c2c(c(=O)n3ncnc13)CCC2)N/N=C/c1cccs1
InChIKey: LDHCTJZJYFJPHI-REZTVBANSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.38, ALogP 0.59, HBA 8, HBD 1, PSA 93.65, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccsc2)cc1
InChIKey: WLVWHQUYMBXJNA-VCHYOVAHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.43, ALogP 3.57, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)N/N=C/C(Br)=C/c2ccccc2)n(C)c1=O
InChIKey: KQEMZUWOIMNAET-VMPQGERRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 445.28, ALogP 0.97, HBA 8, HBD 1, PSA 103.28, QED 0.47
Compound (SMILES): COc1ccc(/C=N/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: QSNPLKJTANERRM-NFRIGNNNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.54, ALogP 2.97, HBA 9, HBD 0, PSA 90.42, QED 0.41
Compound (SMILES): Cn1cccc1CC(=O)N/N=C\c1cccs1
InChIKey: FCBDYYLPQOSFNU-LCYFTJDESA-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 247.32, ALogP 1.78, HBA 4, HBD 1, PSA 46.39, QED 0.65
Compound (SMILES): COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: SIBSISCNTXQXEG-HYARGMPZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.87, ALogP 3.28, HBA 5, HBD 0, PSA 45.14, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(/N=C/C=C(/O)c2ccco2)c1
InChIKey: QVXQPBAHPIMYGR-XYRFXFQBSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 258.23, ALogP 3.49, HBA 5, HBD 1, PSA 88.87, QED 0.39
Compound (SMILES): COc1cc(/C=N/NC2=NCCCCC2)ccc1O.Cl
InChIKey: YPQMUPHGIJHWGV-QFHYWFJHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  6110 nM (pChEMBL 5.214000225067139)
Descriptors: MW 261.32, ALogP 2.3, HBA 5, HBD 2, PSA 66.21, QED 0.65
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2ccc(/C=N\NC(=O)c3ccc(F)cc3)cc2)cc1
InChIKey: FTTRBOVPJBYNGD-DFKTXPBYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.42, ALogP 4.22, HBA 5, HBD 1, PSA 76.99, QED 0.2
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIKey: ZAYLTSOSIHZRIT-VCHYOVAHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.32, ALogP 2.14, HBA 7, HBD 1, PSA 112.29, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)N/N=c2\sc3ccccc3n2C)cc1
InChIKey: XAMNTWQBSKSGME-VLGSPTGOSA-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 297.38, ALogP 2.79, HBA 4, HBD 1, PSA 46.39, QED 0.73
Compound (SMILES): CCn1nc(C)c(/C=N/NC(=O)c2ccoc2C)c1C
InChIKey: FVDNYVCGSZCVJN-OVCLIPMQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 2.19, HBA 5, HBD 1, PSA 72.42, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C)s1)c1ccncc1
InChIKey: DIUAGXZMXOWTRE-GDNBJRDFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.33, ALogP 2.61, HBA 4, HBD 1, PSA 54.35, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N/N=C2\CCCNC2=O)c1
InChIKey: VEYNIGOLKGKNRC-RVDMUPIBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 231.3, ALogP 1.98, HBA 3, HBD 2, PSA 53.49, QED 0.76
Compound (SMILES): COC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: CGTFXNBFQHOWCW-DHDCSXOGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.26, ALogP 2.19, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cccc(Br)c2)cc1
InChIKey: NBXRQLGGGUMUHM-VXLYETTFSA-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 346.23, ALogP 3.32, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): COc1ccc(-c2csc(NC(=O)/C(=N/Nc3ccccc3)C(C)=O)n2)cc1
InChIKey: MAHYNNGBUYTESC-HKOYGPOVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.46, ALogP 3.81, HBA 7, HBD 2, PSA 92.68, QED 0.36
Compound (SMILES): Cc1cc(/C=N\NC(=O)COc2cccc3cccnc23)c(C)n1-c1ccccc1
InChIKey: NCQHLSVAXZJBIE-YSMPRRRNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.47, ALogP 4.17, HBA 5, HBD 1, PSA 68.51, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccncc1
InChIKey: KDQVQTMHLLRGMH-RIYZIHGNSA-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 214.23, ALogP 1.17, HBA 3, HBD 2, PSA 70.14, QED 0.59
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)c3c(Cl)cnn3C)c(Cl)nc2c1
InChIKey: HSZYDKCOZPSJBQ-FBCYGCLPSA-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 378.22, ALogP 3.05, HBA 6, HBD 1, PSA 81.4, QED 0.43
Compound (SMILES): FC(F)(F)c1cc(C(F)(F)F)c2ccc(N/N=C/c3cccc(Cl)c3)nc2n1
InChIKey: ODUHCVCXHRTYKP-ZNLRHDTNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 418.73, ALogP 5.77, HBA 4, HBD 1, PSA 50.17, QED 0.33
Compound (SMILES): CCOc1cc(/C=N/NC(=O)OC)ccc1OCCSc1ccc(Cl)cc1
InChIKey: CVBPVCCGIPMILW-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.91, ALogP 4.6, HBA 6, HBD 1, PSA 69.15, QED 0.28
Compound (SMILES): CCCC(NC(=O)C(C)NC(=O)CO/N=C1\C=C2CCC3C4CCC(C(C)=O)[C@@]4(C)CCC3[C@@]2(C)CC1)C(=O)O
InChIKey: YXZHQKCPKUEXRO-RWDSJBPCSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 557.73, ALogP 4.4, HBA 6, HBD 3, PSA 134.16, QED 0.34
Compound (SMILES): O=c1/c(=C\c2cccnc2)sc2nc3ccccc3n12
InChIKey: YAQCZGWDGGQMPX-MDWZMJQESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 279.32, ALogP 1.85, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): COc1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc(OC)c1OC
InChIKey: PWBFJEQCGAJBMN-MTDXEUNCSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.55, ALogP 4.43, HBA 6, HBD 0, PSA 46.53, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1
InChIKey: ZQHWIPXRYHYYEJ-OGLMXYFKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.53, ALogP 4.96, HBA 5, HBD 2, PSA 96.86, QED 0.24
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cccs1
InChIKey: NUQDWBRZFDOPJT-SAPNQHFASA-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 317.41, ALogP 4.12, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)/C(CN(C)C)=N\O)cc1
InChIKey: DPBKANMJFYIJGC-KAMYIIQDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 235.29, ALogP 1.33, HBA 4, HBD 2, PSA 64.93, QED 0.47
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CCSc1ccccc1
InChIKey: RWJATIVZZYWRBL-QGOAFFKASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 314.41, ALogP 3.33, HBA 4, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl
InChIKey: VHELMRXIIDQHKG-UDWIEESQSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.87, ALogP 1.55, HBA 11, HBD 1, PSA 131.14, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1
InChIKey: RBBMGWVBFYSYCV-ZVHZXABRSA-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 474.54, ALogP 1.37, HBA 7, HBD 2, PSA 126.4, QED 0.42
Compound (SMILES): C=CCc1cc(/C=N\NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc(OC)c1O
InChIKey: SGUUPJJXEFJZCN-DICXZTSXSA-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 510.62, ALogP 4.25, HBA 9, HBD 2, PSA 119.07, QED 0.15
Compound (SMILES): COC(=O)C1C(O)=C(/C(C)=N/c2cccc3ccccc23)C(=O)CC1(C)C
InChIKey: SWSDNSMZWJOYSP-YDZHTSKRSA-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 365.43, ALogP 4.53, HBA 5, HBD 1, PSA 75.96, QED 0.64
Compound (SMILES): O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1Br
InChIKey: DUVICBGNJCGWDL-LICLKQGHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.22, ALogP 3.04, HBA 3, HBD 1, PSA 61.77, QED 0.66
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C)c1C
InChIKey: GNRAZFHPGZDFKI-VXPUYCOJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.54, ALogP 1.33, HBA 8, HBD 0, PSA 107.27, QED 0.63
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIKey: VSZZBHCIDZHCAX-KEBDBYFISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.25, ALogP 2.86, HBA 5, HBD 1, PSA 104.91, QED 0.45
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(S(C)(=O)=O)ccc21
InChIKey: JIMMSHKCJGFBSZ-VZCXRCSSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.55, ALogP 2.63, HBA 9, HBD 0, PSA 107.69, QED 0.43
Compound (SMILES): CC/N=C1\S/C(=C\c2ccc(OCC)c(OC)c2)C(=O)N1CC
InChIKey: BQUSWPRZNCNLHE-NPAMKKHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.44, ALogP 3.41, HBA 5, HBD 0, PSA 51.13, QED 0.75
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)cc1
InChIKey: IERILKICDONPGB-XDHOZWIPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.38, ALogP 2.58, HBA 5, HBD 2, PSA 84.3, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(/N=C/N(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1
InChIKey: BXICATUEGFUDGD-ZMOGYAJESA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 423.55, ALogP 2.89, HBA 7, HBD 0, PSA 77.82, QED 0.47
Compound (SMILES): COc1ccc(C(=O)N/N=C(/C)c2cccc(NC(=O)C(F)(F)F)c2)cc1
InChIKey: VWYKWTCTYKHIIU-KSEXSDGBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.34, ALogP 3.35, HBA 4, HBD 2, PSA 79.79, QED 0.62
Compound (SMILES): CCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: JTOBARHDOQBEIW-SNOGGGIRSA-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 366.43, ALogP 2.33, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): O=C(CO/N=C/c1ccccc1O)NNC(=O)c1ccccc1Cl
InChIKey: YDOGMLDLKVOCHQ-GIJQJNRQSA-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 347.76, ALogP 1.86, HBA 5, HBD 3, PSA 100.02, QED 0.57
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1OC
InChIKey: NLZRIDQQYQHPRR-OPEKNORGSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.82, ALogP 5.28, HBA 6, HBD 1, PSA 68.63, QED 0.42
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: XVPXFBCQLQJBPA-CVKSISIWSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 397.48, ALogP 4.53, HBA 4, HBD 1, PSA 55.62, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)c(C)c1
InChIKey: KTEUOIDFLNLVID-KGENOOAVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.42, ALogP 2.9, HBA 4, HBD 1, PSA 53.93, QED 0.69
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccco1
InChIKey: ZDKVWSSLOJIXBO-NTEUORMPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 276.36, ALogP 3.09, HBA 6, HBD 1, PSA 56.21, QED 0.69
Compound (SMILES): CN1CCN(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: GQTFFEULGUPLRB-UDWIEESQSA-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 339.37, ALogP 2.5, HBA 4, HBD 0, PSA 34.44, QED 0.61
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(OC)ccc21
InChIKey: YHJFTYBQHULFEO-MRCUWXFGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.46, ALogP 2.64, HBA 8, HBD 0, PSA 88.35, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)o1
InChIKey: ZIHLWYLAJLXAPR-ZMOGYAJESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.94, ALogP 4.73, HBA 7, HBD 1, PSA 85.31, QED 0.25
Compound (SMILES): COc1ccc(/C=N/Nc2[nH]cnc3c4ccccc4nc2-3)c(OC)c1OC
InChIKey: ZLUJVMCEUXMGPM-AUEPDCJTSA-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 377.4, ALogP 3.53, HBA 7, HBD 2, PSA 93.65, QED 0.39
Compound (SMILES): CCOc1cc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O
InChIKey: MWRJJIZBRICWQS-VXLYETTFSA-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.27, ALogP 3.14, HBA 5, HBD 2, PSA 91.23, QED 0.59
Compound (SMILES): C=CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1cc(Br)ccc1F
InChIKey: IBTQZLYELXCGOQ-FYWRMAATSA-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 393.22, ALogP 3.85, HBA 6, HBD 1, PSA 72.53, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1ccccc1C
InChIKey: SSPNMTUZBSDUBV-ZVBGSRNCSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17796 nM (pChEMBL 4.75)
Descriptors: MW 435.28, ALogP 2.79, HBA 5, HBD 3, PSA 115.04, QED 0.46
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: DDXYTIBHNLIZKR-SKLSXVDLSA-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 393.44, ALogP 3.8, HBA 7, HBD 1, PSA 77.98, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc3ccccc3o2)cc1
InChIKey: OTFSSODKJATZQV-OQLLNIDSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.26, ALogP 3.18, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/CC2CCCO2)cc1
InChIKey: HRCFXACQACUADC-OEAKJJBVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 422.44, ALogP 3.76, HBA 8, HBD 1, PSA 112.01, QED 0.35
Compound (SMILES): Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccccc2OCc2ccccc2Cl)n1
InChIKey: USFRPEBGTWEWGP-ZMOGYAJESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.9, ALogP 4.5, HBA 7, HBD 0, PSA 70.12, QED 0.43
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIKey: CNOXGCCSMVYXIU-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 462.35, ALogP 2.61, HBA 9, HBD 2, PSA 99, QED 0.52