lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: VTWVDZGKNMLBDQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 360.48, ALogP 4.5, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: XVFHFTCCXKMOJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.42, ALogP 3.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIKey: GSIHNCKVBIFVNW-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 409.49, ALogP 3.01, HBA 5, HBD 1, PSA 71.11, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIKey: NNJGMVKEYJFXRO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 329.42, ALogP 3.25, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1OCC#N
InChIKey: DQYSEXSJAHWMOQ-XVNBXDOJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.41, ALogP 2.56, HBA 8, HBD 1, PSA 116.11, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccccc1
InChIKey: PUGQDHIPXIDYRH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.4, ALogP 3.2, HBA 5, HBD 1, PSA 76.36, QED 0.61
Compound (SMILES): Cc1ccc(-n2nnc3c(=O)n(CC(=O)NCc4ccco4)cnc32)cc1
InChIKey: PQAJZYSCBOQHMS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.37, ALogP 1.2, HBA 8, HBD 1, PSA 107.84, QED 0.57
Compound (SMILES): CCOc1ccccc1N1CCN(C(=O)c2ccc(-c3ccc(OC(C)=O)cc3)cc2)CC1
InChIKey: OZSYTWKMNYAWBT-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 63700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 444.53, ALogP 4.64, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C/C)C3)c1
InChIKey: SBWWSKSGOLBHLX-AFMQZQPLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.49, ALogP 2.28, HBA 5, HBD 2, PSA 114.09, QED 0.54
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1OC(=O)c1ccco1
InChIKey: ZYTDTMMWZPMAAG-JCGAUMLPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.38, ALogP 3.35, HBA 7, HBD 1, PSA 114.42, QED 0.46
Compound (SMILES): O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: DIRDUHJSLICCPD-NYFMKLKXSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 610.66, ALogP 4.29, HBA 9, HBD 1, PSA 110.91, QED 0.31
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)Nc1cccc(N(C)S(C)(=O)=O)c1)S(C)(=O)=O
InChIKey: WUSATXQMMNOCNL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 439.56, ALogP 2.1, HBA 5, HBD 1, PSA 103.86, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(C2=CC(c3ccco3)n3ncnc3N2)c1
InChIKey: WGGSVKHCGWOKON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.34, ALogP 2.89, HBA 6, HBD 2, PSA 84.98, QED 0.77
Compound (SMILES): OC(CN1CCN(c2ccccc2)CC1)Cn1c2ccccc2c2ccccc21
InChIKey: ZRPCBSVZDYOXLU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.51, ALogP 3.98, HBA 4, HBD 1, PSA 31.64, QED 0.56
Compound (SMILES): O=C(c1cc(-c2ccco2)nn1-c1cccc(Cl)c1)N1CCCCC1
InChIKey: NINDOYIZKDYQNK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.83, ALogP 4.41, HBA 4, HBD 0, PSA 51.27, QED 0.7
Compound (SMILES): Cc1ccc(NC2=NC(c3ccc(C)cc3)n3c(nc(C)cc3=O)N2)cc1
InChIKey: KUAHYNTVYFRSRQ-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 359.43, ALogP 3.61, HBA 6, HBD 2, PSA 71.31, QED 0.73
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CC(C)OC(C)C1)CC3
InChIKey: SXONHAOPCABKBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.46, ALogP 2.47, HBA 3, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCN(c2ccccc2OC)CC1
InChIKey: ZRONDIUIVSNYSD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.51, ALogP 3.03, HBA 6, HBD 2, PSA 86.9, QED 0.58
Compound (SMILES): CC1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)CC(C)O1
InChIKey: FQYQIFZGAFMKAJ-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 435.45, ALogP 4.01, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1
InChIKey: WMZNEAHJHDAJND-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.41, ALogP 3.32, HBA 6, HBD 2, PSA 77.99, QED 0.77
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2C(=O)CCl)ccc1OC(F)F
InChIKey: DUDITNSSGPGFJY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.83, ALogP 4.27, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: ICIHHGJTCZSGMX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.21, HBA 5, HBD 1, PSA 81.18, QED 0.89
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(C(=O)c4csnn4)C3)ccc2c1
InChIKey: WTLMZFJFOLPUGP-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 381.46, ALogP 3.44, HBA 6, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PHFSUCHEGNFXPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.87, ALogP 2.96, HBA 5, HBD 3, PSA 113.7, QED 0.23
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)n2nnnc2N1
InChIKey: MVDHIDVDMAXJRY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.34, ALogP 1.39, HBA 8, HBD 2, PSA 110.51, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cnc(-c2ccccc2)nc1-c1ccccc1
InChIKey: VNVUTYNVYQQBPE-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.4, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1nnc2ccccn12
InChIKey: HZQLAUWDSRCRKK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.4, ALogP 1.62, HBA 7, HBD 2, PSA 102.38, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: QAAYVSWZIXUNMU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.2, ALogP 4.32, HBA 5, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): CC(C)Cn1c(O)c(N=NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c2ccccc21
InChIKey: RRRWWJGVCFXMTB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.58, ALogP 5.1, HBA 6, HBD 1, PSA 104.33, QED 0.51
Compound (SMILES): COc1cc(CO)ccc1OCc1ccc(Cl)nc1
InChIKey: DHKVHEXDEXPCMV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 279.72, ALogP 2.81, HBA 4, HBD 1, PSA 51.58, QED 0.86
Compound (SMILES): CCOc1ccccc1Nc1nnc(Cc2ccccc2Cl)c(O)n1
InChIKey: NATKOCPBFXUMJI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.81, ALogP 3.96, HBA 6, HBD 2, PSA 80.16, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1Cl)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: FIFNEJUVZMBTFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.89, ALogP 3.94, HBA 6, HBD 1, PSA 78.66, QED 0.51
Compound (SMILES): CCO.Cn1c2c(c(=O)n(C)c1=O)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2
InChIKey: NUTBBQJVBIMZTE-LMOVPXPDSA-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 351.32, ALogP -0.59, HBA 8, HBD 2, PSA 132.14, QED 0.65
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccco1)C(=O)c1ccccc1
InChIKey: SOOFOVWCKIIVJR-MOSHPQCFSA-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 339.35, ALogP 4.19, HBA 5, HBD 0, PSA 81.03, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1
InChIKey: QCZLIIUZRSIEAG-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.49, ALogP 3.04, HBA 5, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIKey: OXFXMGKNXSFJIB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.66, ALogP 5.28, HBA 4, HBD 0, PSA 58.95, QED 0.58
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(=O)n(C3CCCC3)c(=O)[nH]c2c1
InChIKey: FQQUMNHCVSJLIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.43, ALogP 2.46, HBA 6, HBD 2, PSA 102.42, QED 0.69
Compound (SMILES): CCn1cc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)c(=O)c2ccc(C)nc21
InChIKey: QZWPXVVYHVMKIO-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 509.51, ALogP 4.77, HBA 8, HBD 0, PSA 92.42, QED 0.25
Compound (SMILES): Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIKey: JBNOVHJXQSHGRL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 229.16, ALogP 2.39, HBA 3, HBD 1, PSA 56.23, QED 0.56
Compound (SMILES): O=C(CSc1nnnn1C1CCCC1)N1CCCCC1
InChIKey: OJPHVWSNMWNZJD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.41, ALogP 1.89, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)N=c1nc(S)ss1
InChIKey: CKCZMSJXYALFOI-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 268.39, ALogP 2.54, HBA 5, HBD 1, PSA 42.32, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: IRJCYQZNUUWHOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.6, ALogP 4.06, HBA 4, HBD 1, PSA 69.72, QED 0.57
Compound (SMILES): O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)NCc1ccccc1Cl
InChIKey: GAHPGDAWUWUVOG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.3, ALogP 3.36, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN(C)C)C(=O)Nc3ccc(F)cc3)cc2c1
InChIKey: GTCRRIMGJQLMRJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 410.49, ALogP 4.37, HBA 4, HBD 2, PSA 68.7, QED 0.61
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: QJTXGMAZDDITGM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 467.55, ALogP 3.15, HBA 7, HBD 1, PSA 83.73, QED 0.46
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2cccnc2)o1
InChIKey: DFDAIVPFRALWTM-VOTSOKGWSA-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 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cnc(C)cn3)sc2c1
InChIKey: RNMBGLCZBCTUEH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 314.37, ALogP 3.05, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Cc1ccc(C)c(CSC2=NCCN2C(=O)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: LZRBIPOIMOYIFN-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 26330 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.47, ALogP 3.89, HBA 5, HBD 0, PSA 75.81, QED 0.58
Compound (SMILES): CCCc1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIKey: IOWOQHPRCPCINP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.49, ALogP 3.45, HBA 6, HBD 1, PSA 65.59, QED 0.64
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2n1
InChIKey: AFSLRXYYANFMSX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.22, ALogP 3.25, HBA 4, HBD 1, PSA 67.49, QED 0.73
Compound (SMILES): COc1ccc(OCC(=O)Nc2nc3ccccc3[nH]2)cc1
InChIKey: RNUCEEBLYZZXAQ-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 297.31, ALogP 2.59, HBA 4, HBD 2, PSA 76.24, QED 0.76
Compound (SMILES): COc1ccc(CC2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: DKOJAMITDVVFPR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.31, ALogP 3.13, HBA 4, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: DAVVTPNCNRGHGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.56, ALogP 3.21, HBA 8, HBD 2, PSA 110.07, QED 0.35
Compound (SMILES): CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIKey: ITFYKBKWYRVVDS-OUKQBFOZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.5, ALogP 2.63, HBA 5, HBD 2, PSA 101.57, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ccc(NCc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: FTMWZVAKZUMZAU-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 415.49, ALogP 3.99, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): Cc1cc(C)n(C(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: MXDDUMHXOMXCTO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.86, ALogP 2.65, HBA 5, HBD 0, PSA 72.27, QED 0.84
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCN1CCOCC1
InChIKey: BFHCIZVZDLBNQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.57, ALogP 2.17, HBA 8, HBD 1, PSA 101.72, QED 0.46
Compound (SMILES): CN(C)c1nc(N)nc(-c2cccnc2)n1
InChIKey: FDLIMWOTWFWHGS-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 216.25, ALogP 0.58, HBA 6, HBD 1, PSA 80.82, QED 0.79
Compound (SMILES): CC(C)c1ccc(C2=C(O)C(=O)c3ccccc3C2=O)cc1
InChIKey: VFHFCSCHZXKFJE-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 292.33, ALogP 4.16, HBA 3, HBD 1, PSA 54.37, QED 0.9
Compound (SMILES): Cc1csc(NC(=O)c2cncc(Br)c2)n1
InChIKey: SXBQAQYGFHMVQW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.17, ALogP 2.86, HBA 4, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1cc(F)ccc1S(=O)(=O)N1CCCOC1CNC(=O)C(=O)NCCc1c[nH]c2ccccc12
InChIKey: DZFQIBMUGDOKAJ-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 502.57, ALogP 1.83, HBA 5, HBD 3, PSA 120.6, QED 0.43
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)c4cc(-n5cnnc5)ccc4Cl)cc3)nc2c1
InChIKey: OHSUAYKKJLXBAP-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: HOFIIARAAGRALK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.46, ALogP 2.19, HBA 4, HBD 3, PSA 84.22, QED 0.74
Compound (SMILES): N#CC1CC(c2ccccc2)=NN1c1ccccc1[N+](=O)[O-]
InChIKey: BSBGEIYFQDWBOM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 292.3, ALogP 3.1, HBA 5, HBD 0, PSA 82.53, QED 0.64
Compound (SMILES): COc1ccc2c(Cl)c(-c3nnc4n3CCCCC4)sc2c1
InChIKey: HXGGNHRLPHGOTP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.84, ALogP 4.55, HBA 5, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(=O)c4cccnc4)c4ccc(OC)cc4)ccc1c23
InChIKey: YXFFAZSPDIXFRC-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 487.54, ALogP 4.26, HBA 6, HBD 0, PSA 96.88, QED 0.4
Compound (SMILES): N#CCOc1ccc2oc(-c3ccco3)cc(=O)c2c1
InChIKey: XZGKERUCBDYNKB-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 267.24, ALogP 2.96, HBA 5, HBD 0, PSA 76.37, QED 0.73
Compound (SMILES): COCCN(C(S)=Nc1cc(C)cc(C)c1)C(C)c1cccs1
InChIKey: FQSPQAWBOHYIGX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.54, ALogP 4.99, HBA 3, HBD 1, PSA 24.83, QED 0.45
Compound (SMILES): O=C(c1cnc2c(c1)COc1ccc(Cl)cc1-2)c1ccccc1O
InChIKey: GULSQPXAXMNOQB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.76, ALogP 4.23, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): CC(C)(C)c1cccc(Oc2nn[nH]n2)c1
InChIKey: YHTOHELNPXFSHO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 218.26, ALogP 2.29, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)CC1
InChIKey: UKWKCPDKMMKIDA-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 388.92, ALogP 3.73, HBA 5, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): C=CCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4ccc(C(C)=O)cc4)CC3)ccc2c1=O
InChIKey: FFXDOMADDBLLKK-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 432.48, ALogP 2.04, HBA 6, HBD 1, PSA 95.48, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1ccc(Cn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: HIZSUNOZFDJREP-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 391.45, ALogP 3.63, HBA 5, HBD 2, PSA 80.03, QED 0.51
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nn1cnnc1
InChIKey: ZUJQWCITENFOLD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 271.2, ALogP 2.07, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)OCC(=O)c4c(N)n(C)c(=O)n(C)c4=O)cc3C2=O)c1
InChIKey: LKYDNUYTLNPCDV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.47, ALogP 1.12, HBA 10, HBD 1, PSA 150.77, QED 0.32
Compound (SMILES): COc1ccc(OC)c(C2=NOC(C(=O)N3CCCc4ccccc43)C2)c1
InChIKey: RIRYJLDLUNOFDT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.42, ALogP 3.18, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: MHOCDBPIVSHUFN-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.82, ALogP 3.12, HBA 5, HBD 1, PSA 88.42, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)sc2C)cc1
InChIKey: FRZSLDHOIQVLBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.47, ALogP 4.53, HBA 5, HBD 2, PSA 84.08, QED 0.63
Compound (SMILES): Cc1cccc(-c2nnnn2-c2cccc(C)c2)c1
InChIKey: XHPPILNCXAAWRL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 250.31, ALogP 2.95, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): NC(=S)Cc1nc(-c2ccccc2)cs1
InChIKey: SSYYFONFBSKVFR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.35, ALogP 2.64, HBA 3, HBD 1, PSA 38.91, QED 0.83
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCc2ccc(F)cc2)n1
InChIKey: RUSDDRAVQMNQJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 364.38, ALogP 2.97, HBA 6, HBD 0, PSA 61.94, QED 0.56
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2nccs2)c1
InChIKey: IJZUECFQVHNKPT-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): CCN(CC)CCCN(C(=O)c1cccc(C)c1)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KIDRJVCZNQDOOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 437.61, ALogP 5.51, HBA 5, HBD 0, PSA 45.67, QED 0.42
Compound (SMILES): COC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3
InChIKey: CFDVFPSGKPFPOY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 407.56, ALogP 3.22, HBA 8, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): Br.N#Cc1ccc(CSC2=NCCN2)cc1
InChIKey: VRZRGCFYMOXPOR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.3, ALogP 1.75, HBA 4, HBD 1, PSA 48.18, QED 0.82
Compound (SMILES): COc1ccc(-c2cnnn2-c2ccc(N)cc2)cc1OC
InChIKey: OTRLOKGYIBDRCC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.33, ALogP 2.53, HBA 6, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): COc1cccc(CNc2nc3nc(C)c(Cl)c(C)n3n2)c1
InChIKey: DKJULGOJMHNFQT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.78, ALogP 3.02, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCSCC1
InChIKey: PIZZAODWSORPSH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 241.74, ALogP 2.53, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): NC(=O)CNc1nnc(S)nc1O
InChIKey: OWNGGIDXZQSTBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.21, ALogP -1.24, HBA 7, HBD 4, PSA 114.02, QED 0.45
Compound (SMILES): CCc1ccccc1N1CSC2=C(C#N)C(c3ccccc3F)CC(=O)N2C1
InChIKey: VZCJKQMKZYVCKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 4.61, HBA 4, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3nc(-c4ccccc4)cs3)c2)CC1
InChIKey: BEEMRKUWENENAP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.57, ALogP 3, HBA 6, HBD 1, PSA 82.61, QED 0.66
Compound (SMILES): O=C1CCCC(=O)N1c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1
InChIKey: DGUIGMYVVFRJFU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 439.43, ALogP 2.87, HBA 8, HBD 0, PSA 130.14, QED 0.39