lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(CSCc2cccc(Cl)c2)o1
InChIKey: SBBVDTSGCAATNR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.33, ALogP 5.95, HBA 3, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): CC1(C(=O)OCC(=O)Nc2ccc3ccccc3c2)CC1(Cl)Cl.CN(C)C=O
InChIKey: YQIVQUFINKSQIW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: RSSPJPHEDLPYAN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.47, ALogP 2.14, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1c1ncccn1
InChIKey: RMUHLLVQDGPTNF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.29, ALogP 1.6, HBA 4, HBD 0, PSA 63.16, QED 0.79
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccsc1C(=O)Nc1ccc(F)cc1
InChIKey: BURVJLUUOWYPMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.38, ALogP 2.09, HBA 6, HBD 1, PSA 89.54, QED 0.83
Compound (SMILES): O=S(=O)(Nc1cc(O)nc(SCc2ccccc2Cl)n1)c1ccccc1
InChIKey: PKLAZZCULBNLKE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.9, ALogP 3.93, HBA 6, HBD 2, PSA 92.18, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3cccs3)n2)cc1
InChIKey: QSOVUVDRBJIAED-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 439.48, ALogP 4.64, HBA 6, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: JFBUDBFZVIREJG-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 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1cc(C(=O)CCCC)c(OC)cc1O2
InChIKey: RQGOSSYDPQTDRA-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  38960 nM (pChEMBL 4.408999919891357)
Descriptors: MW 456.49, ALogP 5.53, HBA 7, HBD 2, PSA 119.36, QED 0.21
Compound (SMILES): O=C1CC(c2cccc([N+](=O)[O-])c2)c2c(ccc3ccccc23)N1
InChIKey: OULQVGXMYCRFAL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  52200 nM (pChEMBL 4.2820000648498535)
Descriptors: MW 318.33, ALogP 4.22, HBA 3, HBD 1, PSA 72.24, QED 0.57
Compound (SMILES): CCC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccoc1
InChIKey: YOTSGQVSOQZGGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.42, ALogP 4.58, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): CC(C)=NNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: ILABLOJFBDOUEL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.39, ALogP 1.47, HBA 7, HBD 2, PSA 97.07, QED 0.54
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(F)cc1)Nc1nc(-c2ccncc2)cs1
InChIKey: LPDQNFFCVVRFJD-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 16497 nM (pChEMBL 4.78000020980835)
Descriptors: MW 391.45, ALogP 3.15, HBA 6, HBD 1, PSA 89.02, QED 0.65
Compound (SMILES): c1ccc(Nc2cccc(Nc3ccccc3)c2)cc1
InChIKey: WULZIURTBVLJRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.34, ALogP 5.17, HBA 2, HBD 2, PSA 24.06, QED 0.68
Compound (SMILES): Cc1ccc(C)c(C(C)N=C(S)NC2CCCCC2)c1
InChIKey: DONIJJVVJKXUIR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.48, ALogP 4.57, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(c3[nH]cnc4ncnc3-4)CC2)cc1
InChIKey: ICAARADRKONXBF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 310.36, ALogP 1.64, HBA 6, HBD 1, PSA 70.17, QED 0.79
Compound (SMILES): Cc1cccc2cc(CN(CCN3CCCC3)C(=O)NC3CCCCC3)c(O)nc12
InChIKey: AFVNZFNIJYFCSZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.56, ALogP 4.19, HBA 4, HBD 2, PSA 68.7, QED 0.75
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)CCC2CCCCC2)c1
InChIKey: LERYSSUNTKNTGZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.39, ALogP 3.73, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCCCCCC(=O)Oc1cccc(N2C(=O)C3CCCCC3C2=O)c1
InChIKey: AUCTWCKWYMANKF-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.45, ALogP 4.24, HBA 4, HBD 0, PSA 63.68, QED 0.32
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: MFFRNRFMNJWDNU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 481, ALogP 4.61, HBA 7, HBD 0, PSA 89.71, QED 0.34
Compound (SMILES): CCOc1ccc(NC(=S)N2CCCN(Cc3cc(C)ccc3C)C2)cc1
InChIKey: OOJYVOXEFZVRNL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.56, ALogP 4.56, HBA 3, HBD 1, PSA 27.74, QED 0.76
Compound (SMILES): Cc1ccc(CNc2cc(C)nc3nc(-c4cccc(C)c4)nn23)cc1
InChIKey: BRYIYACETOPSFH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.43, ALogP 4.33, HBA 5, HBD 1, PSA 55.11, QED 0.6
Compound (SMILES): CCc1ccc(NC(=O)CC2NCCNC2=O)cc1
InChIKey: KJSHSFZYOCQJEO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.32, ALogP 0.67, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): O=C(c1ccc2c(c1)N(Cc1ccccc1)CCS2)N1CCCCC1
InChIKey: NCFMUKJXYRXFJE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.5, ALogP 4.43, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CCCCn1c(CNC(=O)C(C)(C)C)nc2ccccc21
InChIKey: KHNFKFZKRLBLNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.41, ALogP 3.5, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): COc1cccc(CN2C(=O)N(C(C)C)C(N(O)C(=O)NC(C)C)C2(C)C)c1OC
InChIKey: SVMDYBIOWDRWOZ-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 422.53, ALogP 3.26, HBA 5, HBD 2, PSA 94.58, QED 0.52
Compound (SMILES): Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2
InChIKey: PWVPMWHZFKAUMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.28, ALogP 3.75, HBA 2, HBD 0, PSA 29.96, QED 0.47
Compound (SMILES): C[C@@H]1O[C@@H](OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: FBSKJMQYURKNSU-LPTZEFPASA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 20576 nM (pChEMBL 4.690000057220459)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): COc1cnn(-c2ccccc2)c(=O)c1SCc1ccc(Cl)c(Cl)c1
InChIKey: VDCOTGMNPNVIKJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.3, ALogP 4.84, HBA 5, HBD 0, PSA 44.12, QED 0.58
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc(-c3ccccc3)ns2)CC1
InChIKey: IZKDAZJREYBVCJ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85404 nM (pChEMBL 4.068999767303467)
Descriptors: MW 427.96, ALogP 4.91, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CC1Cc2ccccc2N1Cc1cc(=O)n2ccsc2n1
InChIKey: NQPNWKJSVGAUOE-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 297.38, ALogP 2.71, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): Cc1cccc(Oc2coc3cc(OC(=O)c4cncc(Br)c4)ccc3c2=O)c1
InChIKey: LLSXYFJOCGQBQY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.26, ALogP 5.27, HBA 6, HBD 0, PSA 78.63, QED 0.31
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCOCC3)o2)C(=O)N1Cc1c(F)cccc1Cl
InChIKey: CRHKUMWOQVFSSH-YBEGLDIGSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.87, ALogP 4.15, HBA 6, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4
InChIKey: WAGKDZAKZRWBPJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.58, ALogP 3.64, HBA 10, HBD 0, PSA 87.72, QED 0.25
Compound (SMILES): O=C1C=C(NCc2ccc(Cl)cc2)CC(c2ccco2)C1
InChIKey: SXOKJLICPNTWBI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 64640 nM (pChEMBL 4.190000057220459)
Descriptors: MW 301.77, ALogP 4.05, HBA 3, HBD 1, PSA 42.24, QED 0.93
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: BQMHPATXTVZSSW-PMACEKPBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.65, ALogP 3.58, HBA 7, HBD 3, PSA 139.48, QED 0.4
Compound (SMILES): CCN(CCO)CCO.Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: SEIIVYZZBVWVTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 399.53
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: PSCGAQUMBYFDFM-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.37, ALogP 2.72, HBA 6, HBD 1, PSA 102.95, QED 0.54
Compound (SMILES): COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIKey: INJPSDSANLQOJT-JLHYYAGUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.29, ALogP 2.38, HBA 6, HBD 0, PSA 89.28, QED 0.37
Compound (SMILES): CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1
InChIKey: WJULDALUBFMPGG-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 372.47, ALogP 2.72, HBA 5, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): Cl.Fc1cccc(Nc2ncnc3sc4c(c23)CCC4)c1
InChIKey: BGIVQHVIUBHNKU-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 285.35, ALogP 4.06, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCCc1ccc(NC(S)=NCCO)cc1
InChIKey: XYXFQLACMBFHOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 252.38, ALogP 2.72, HBA 2, HBD 3, PSA 44.62, QED 0.41
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: HILIMHHZWMHIAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.51, ALogP 3.18, HBA 5, HBD 2, PSA 104.39, QED 0.6
Compound (SMILES): CC(=O)c1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccc(C)cn2)cc1
InChIKey: HYFVUMUJMGFXJQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.44, ALogP 3.86, HBA 5, HBD 2, PSA 97.39, QED 0.58
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3ccco3)cc2c1
InChIKey: NLZAXTYIQKEHKH-FNORWQNLSA-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 297.74, ALogP 4.69, HBA 3, HBD 0, PSA 43.1, QED 0.4
Compound (SMILES): CCC(CC)c1nnc(NC(=O)/C=C/c2ccco2)s1
InChIKey: IQFQTDYPOBRKEW-BQYQJAHWSA-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 291.38, ALogP 3.69, HBA 5, HBD 1, PSA 68.02, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccc2c(c1)nc1n2CCN(CCOC)C1
InChIKey: BVIZLXODZFQSIE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.41, ALogP 2.24, HBA 5, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): CC[C@@H]1C(c2cccc(C)c2)=NN(c2ccc(Br)cc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: FIAAERFPZWWKON-UYAOXDASSA-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 456.34, ALogP 4.36, HBA 5, HBD 0, PSA 62.21, QED 0.69
Compound (SMILES): CC1CCCN(c2ccc(F)cc2N)C1.Cl
InChIKey: OBZVOVZVEMAWOH-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 208.28, ALogP 2.64, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChIKey: PLBHSZGDDKCEHR-LFYFAGGJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.51, ALogP 2.37, HBA 6, HBD 2, PSA 100.9, QED 0.69
Compound (SMILES): N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)Nc1ccc(O)cc1
InChIKey: GRVPLNXGNWRXNH-GHXNOFRVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 19050 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.29, ALogP 2.67, HBA 5, HBD 2, PSA 91.58, QED 0.52
Compound (SMILES): CCSc1nnc(NC(=O)c2cccc3ccccc23)s1
InChIKey: SAPFPVGDYXMOAZ-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 315.42, ALogP 4.06, HBA 5, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(OC(=O)CCc2c[nH]c3ccccc23)cc1
InChIKey: RYXYZTPMAHBIEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 3.71, HBA 3, HBD 1, PSA 51.32, QED 0.58
Compound (SMILES): CCCCC1=CC2=C(OC(C)=O)C(=O)C(C)(OC(=O)c3ccc(Cl)nc3)C(=O)C2=CO1
InChIKey: CNLWNNHURFMAAY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.86, ALogP 3.61, HBA 8, HBD 0, PSA 108.86, QED 0.37
Compound (SMILES): COc1ccc(OCC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1
InChIKey: DYGFJARJMXBQEF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.28, ALogP 1.93, HBA 5, HBD 1, PSA 71.36, QED 0.91
Compound (SMILES): COc1ccc(C(=O)NCCSc2ccccn2)cc1
InChIKey: AOZADGCVPIOPEO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.37, ALogP 2.61, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: KYXTWHJZADAXOZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.42, ALogP 3.37, HBA 5, HBD 2, PSA 76.24, QED 0.7
Compound (SMILES): COC(=O)C(C)Sc1nc(N)c(NC(=O)c2ccco2)c(O)n1
InChIKey: YSUBMOJLTLUBOB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.35, ALogP 1.26, HBA 9, HBD 3, PSA 140.57, QED 0.42
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(Nc3ccc([N+](=O)[O-])c4nonc34)cc2)s1
InChIKey: WJXBOIFGMCKVJZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.46, ALogP 3.09, HBA 11, HBD 2, PSA 166.04, QED 0.32
Compound (SMILES): NCCn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: QOCIZDBLUXLIIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.35, ALogP 0.93, HBA 6, HBD 1, PSA 86.69, QED 0.76
Compound (SMILES): O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)OCc1ccc(Br)cc1
InChIKey: WUVFQBOKHJGBFF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.29, ALogP 4.59, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): COc1cccc2sc(Nc3nc4ccc(NC(C)=O)cc4s3)nc12
InChIKey: POMUQRAYCOZYGL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3881.87 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.46, ALogP 4.62, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): CC(=O)N1CCOc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc21
InChIKey: MFMWABKBLWQCHL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 364.4, ALogP 2.05, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccc(-c2cc(O)[nH]n2)cc1
InChIKey: SQXSXXRXAHKMEG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 190.2, ALogP 1.79, HBA 3, HBD 2, PSA 58.14, QED 0.76
Compound (SMILES): S=C(c1ccc(N2CCCC2)cc1)N1CCCCC1
InChIKey: BNYFLVZOPYNPKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.43, ALogP 3.45, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1noc(C)c1-c1nccc(NCc2cccnc2)n1
InChIKey: TUXBZYWRMPRTKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.32, ALogP 2.76, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): COC(=O)Cc1n[nH]c2c1C(c1c[nH]c3ccccc13)C(C#N)=C(N)O2
InChIKey: MEEDWCOTUDHGMN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.35, ALogP 1.82, HBA 6, HBD 3, PSA 129.81, QED 0.62
Compound (SMILES): c1ccc(C2(Cn3ccc4ccccc43)OCCO2)cc1
InChIKey: QRCFBEDWMBJLQU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.34, ALogP 3.54, HBA 3, HBD 0, PSA 23.39, QED 0.73
Compound (SMILES): Cc1ccc(/C=C/c2ccc(O)nn2)cc1
InChIKey: PIAGLTZTUCTOFR-VOTSOKGWSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 212.25, ALogP 2.66, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: YYTIMHCPHWAKOV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.59, ALogP 3.38, HBA 5, HBD 1, PSA 84.3, QED 0.71
Compound (SMILES): CCc1ccccc1N1C(=O)/C(=C/c2ccc(N3CCN(C)CC3)o2)C(=O)NC1=S
InChIKey: LIUQYDCGBFNWRX-SAPNQHFASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 424.53, ALogP 2.43, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: GAHOHTVFWDBEJA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 387.44, ALogP 3.33, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: LYUBETMMBKVDRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.42, ALogP 2.62, HBA 7, HBD 1, PSA 131.99, QED 0.57
Compound (SMILES): Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)c1
InChIKey: VRXFDXJDRFCQEU-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 412.88, ALogP 5.2, HBA 5, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): NC(=NOC(=O)CSc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: FXSDYUXIDOAUCM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 2.55, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): CC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: QRWTUBWNGMPQJR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 3.43, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCOC(=O)/C(C#N)=C1/C=CN(c2ccc(C)cc2)C=N1
InChIKey: ZIJVAFAOGXCOHO-PFONDFGASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.32, ALogP 2.7, HBA 5, HBD 0, PSA 65.69, QED 0.49
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1nc[nH]n1
InChIKey: OOKKURZGDGCSCX-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.74, ALogP 3.52, HBA 5, HBD 2, PSA 96.7, QED 0.59
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c(C(CCN4CCN(c5ccccc5)CC4)c4ccc(N(C)C)cc4)c(OC)cc(OC)c32)cc1
InChIKey: SCRRLRZNYGLGNP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 635.81, ALogP 6.56, HBA 8, HBD 0, PSA 63.71, QED 0.14
Compound (SMILES): COc1ccc(CC(C)Nc2cccc(SC)c2)cc1
InChIKey: GWQHCBYXJOXBFX-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 24457.74 nM (pChEMBL 4.610000133514404)
Descriptors: MW 287.43, ALogP 4.46, HBA 3, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): NNS(=O)(=O)c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1
InChIKey: YAVGVJLIZLGHEY-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 52600 nM (pChEMBL 4.28000020980835)
Descriptors: MW 326.36, ALogP 1.29, HBA 7, HBD 2, PSA 128.22, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2oc3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3c2C)cc1C
InChIKey: ANJANFRSBIYZLA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.57, ALogP 4.14, HBA 6, HBD 1, PSA 98.08, QED 0.6
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC(C)c3csc(C)n3)no2)c(Cl)c1
InChIKey: WYGORCIVVGDUKL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.88, ALogP 4.17, HBA 7, HBD 1, PSA 86.48, QED 0.63
Compound (SMILES): Cc1cc(C)c(C(=O)CC(=O)c2ccccc2Cl)c(O)c1
InChIKey: PLDZLVPRRLTYPO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.76, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)cccc1Cl
InChIKey: SAUBAERVGWSIRE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.15, ALogP 4.84, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): O=C(NCCN1CCOCC1)c1csc2c1CCCCC2
InChIKey: NBXLWZXLXLWZEQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.45, ALogP 2.08, HBA 4, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
InChIKey: DENOBPZNKHUPRW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): CC(=O)Nc1sc2c(c1C(c1cccc(Cl)c1)N1CCN(CCO)CC1)CCCC2
InChIKey: RPRYFZGVQUZOGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.03, ALogP 3.94, HBA 5, HBD 2, PSA 55.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccccc1
InChIKey: WBWFUKNIUOPCEC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.39, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): Br.N=c1n(CCN2CCCCC2)c2ccccc2n1CC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JOHWJNITFKMFJL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 431.37, ALogP 4.6, HBA 5, HBD 1, PSA 54.02, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Nc2ccc(-c3ccc4c(c3)OCCO4)nn2)cc1
InChIKey: AKYIRAUKBHVCNY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 440.53, ALogP 3.69, HBA 7, HBD 1, PSA 93.65, QED 0.6
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])cc2)n1
InChIKey: KTOHTZWJQIMMPN-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 447.86, ALogP 3.4, HBA 7, HBD 2, PSA 144.19, QED 0.43
Compound (SMILES): CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccccc1
InChIKey: RZXQJVDJDJGQEB-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 340.47, ALogP 3.05, HBA 5, HBD 1, PSA 58.64, QED 0.8