lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: PQEFSWUTJPGHQA-NEKDWFFYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 506.67, ALogP 4.75, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)NCc2ccco2)c(C)cc1Br
InChIKey: UNTJZQBPXNJVEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.31, ALogP 3.61, HBA 5, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: PVKGBLZKQPRTLM-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 434.28, ALogP 2.99, HBA 8, HBD 1, PSA 86.99, QED 0.52
Compound (SMILES): Fc1ccc(CSc2nc3ccccc3[nH]2)c2ccccc12
InChIKey: JJBCKFFBBYTWPU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 2607.28 nM (pChEMBL 5.579999923706055)
Descriptors: MW 308.38, ALogP 5.15, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1
InChIKey: YMZDAFVPWMAGTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 4.17, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: ANBICWUKCFLASK-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 263.35, ALogP 2.42, HBA 6, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1
InChIKey: GGSCOGVZVMPTFS-LGMDPLHJSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 1583 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.56, ALogP 4.04, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): C=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIKey: QQPZDSQLEDTJRI-UHFFFAOYSA-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 = 2371 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.81, ALogP 3.75, HBA 4, HBD 0, PSA 48, QED 0.56
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIKey: WSEMVFJAFXTDEW-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 340.4, ALogP 3.93, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): Cc1ccc(-c2nnc(N3CC(C)OC(C)C3)c3ccccc23)cc1
InChIKey: SXCHFAQGMVSWLH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.44, ALogP 4.22, HBA 4, HBD 0, PSA 38.25, QED 0.7
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1Cc1ccco1)N1CCN(c2ccccc2)CC1
InChIKey: OQELOSYFKAFEJT-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 460.56, ALogP 3.48, HBA 7, HBD 0, PSA 71.58, QED 0.32
Compound (SMILES): COc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1
InChIKey: KSHKRMFJLQWMNF-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.31, ALogP 3.57, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: AGUUKKXWABRVBZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.52, ALogP 1.03, HBA 9, HBD 0, PSA 98.51, QED 0.57
Compound (SMILES): CCCCn1c2c(c3ccccc31)CCc1nonc1-2
InChIKey: GEQSCUMNVJZVCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.33, ALogP 3.59, HBA 4, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): CC(C)CCCCCCN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OVIAQMLMUCTBFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 427.64, ALogP 4.01, HBA 4, HBD 2, PSA 71, QED 0.26
Compound (SMILES): O=C(NCc1ccco1)C1CCN(C(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)CC1
InChIKey: PNBKUALLLOJJCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.01, ALogP 5.17, HBA 5, HBD 1, PSA 67.48, QED 0.41
Compound (SMILES): NC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1N)CCC3
InChIKey: NOJUNBFTWAOWAI-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 309.39, ALogP 3.13, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): Cc1cccc(CN2CCN(CC(=O)O)C2=O)c1
InChIKey: XKSRCHIZMWYGMZ-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 248.28, ALogP 1.32, HBA 2, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): Oc1ccccc1CNc1cccc2cccnc12
InChIKey: IBAMCOOJLVVYTB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CC(=O)NC(=S)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIKey: OLIYDIWGEFYGSP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.46, ALogP 4.1, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccco1
InChIKey: AEHRWLMVAGTIDL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 419.26, ALogP 4.04, HBA 7, HBD 0, PSA 78.36, QED 0.35
Compound (SMILES): COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccc(C)cc2)cc1OC
InChIKey: ZQBVVVIJDIVSKF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 469.54, ALogP 4.9, HBA 5, HBD 2, PSA 87.68, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: HNJBGZILIPINTO-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.42, ALogP 3.79, HBA 8, HBD 4, PSA 151.18, QED 0.33
Compound (SMILES): O=Cc1ccc2oc3nc4n(c(=O)c3c(=O)c2c1)CCCS4
InChIKey: WGKAOZLRNKSJLH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 1.81, HBA 7, HBD 0, PSA 82.17, QED 0.39
Compound (SMILES): CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: KVDXJEFJLULSHF-OUKQBFOZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.38, ALogP 4.86, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1
InChIKey: AHKMRVDZKDJEKZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.52, ALogP 2.11, HBA 6, HBD 0, PSA 61.8, QED 0.78
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)c(C)n1Cc1cccs1
InChIKey: XPQDMXWQHZVVRQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.54, ALogP 3.9, HBA 5, HBD 1, PSA 71.41, QED 0.6
Compound (SMILES): COc1cc(/C=C(\C#N)c2ccccn2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: LJLSNZZBPMAYIY-SJDTYFKWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.42, ALogP 5.19, HBA 5, HBD 1, PSA 84.24, QED 0.5
Compound (SMILES): CSc1nc(-c2ccccc2)nc(S)c1C(C)=O
InChIKey: JLRXHPHSVRNKKI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 276.39, ALogP 3.36, HBA 5, HBD 1, PSA 42.85, QED 0.4
Compound (SMILES): COc1cc(C(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc(OC)c1OC
InChIKey: NGGHJZADJKVURD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.42, ALogP 1.8, HBA 6, HBD 3, PSA 97.92, QED 0.51
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)NC1=S
InChIKey: VYUKSSUYFSJQQK-QINSGFPZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.44, ALogP 1.99, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): CC(Sc1nnnn1-c1ccccc1)C(=O)Nc1ccc(Cl)cn1
InChIKey: JTTFMZCSMQVOKG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.83, ALogP 2.83, HBA 7, HBD 1, PSA 85.59, QED 0.7
Compound (SMILES): Cc1cc(C)nc(Nc2nc(-c3ccccc3)cs2)n1
InChIKey: MEYHVGRXGIMJNL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 282.37, ALogP 3.96, HBA 5, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): c1ccc(SCc2cc(-c3ccccc3)no2)cc1
InChIKey: ALOSNTJZINUQLV-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52770 nM (pChEMBL 4.28000020980835)
Descriptors: MW 267.35, ALogP 4.63, HBA 3, HBD 0, PSA 26.03, QED 0.64
Compound (SMILES): CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIKey: XSBGTWOLYHUERP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 380.42, ALogP 0.73, HBA 8, HBD 1, PSA 116, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2cc(C)nn2-c2nc3ccccc3s2)CC1
InChIKey: BVNRHQCKONDMMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.52, ALogP 2.5, HBA 8, HBD 1, PSA 92.59, QED 0.67
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/N1CCOCC1
InChIKey: YPBIYZDCSMPRGD-ZRDIBKRKSA-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 349.77, ALogP 1.13, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): O=C1CC(/C=C/c2ccc([N+](=O)[O-])cc2)=Nc2ccccc2N1
InChIKey: GZXQEQLCBJGPFG-VMPITWQZSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.31, ALogP 3.72, HBA 4, HBD 1, PSA 84.6, QED 0.69
Compound (SMILES): CCc1cc(=O)oc2cc3occ(-c4ccc(OC)c(F)c4)c3cc12
InChIKey: ANAXUOSCQHPKQQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.33, ALogP 4.92, HBA 4, HBD 0, PSA 52.58, QED 0.5
Compound (SMILES): CCCCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: PQDLABHSQUSELB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.46, ALogP 3.31, HBA 6, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccccc2C)ccc1NC(=O)c1cccs1
InChIKey: UPHDMXMTXXQCMA-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 425.54, ALogP 4.44, HBA 5, HBD 3, PSA 79.46, QED 0.53
Compound (SMILES): CCCN(CCC)CCCNc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIKey: OKZPVYZVXNADRQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 370.48, ALogP 3.85, HBA 6, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)cc1C
InChIKey: VWPXFTDGVDDMAU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.45, ALogP 4.6, HBA 7, HBD 1, PSA 60.45, QED 0.68
Compound (SMILES): CN(C)CCNC(=O)c1cc2c(s1)-c1ccccc1OC2
InChIKey: JOUOCAHROFQXJU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.4, ALogP 2.6, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)c1
InChIKey: QKEVAXQWLSDZKP-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.53, ALogP 5.57, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RHMSJMFRSHKEEW-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 409.89, ALogP 2.78, HBA 5, HBD 1, PSA 76.07, QED 0.84
Compound (SMILES): Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2c(=O)n(C)c3ccccc3c21
InChIKey: BQHBMBRIUAUPKU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.38, ALogP 3.01, HBA 6, HBD 1, PSA 74.49, QED 0.58
Compound (SMILES): CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)cc1
InChIKey: NIWMWCONGMGMDY-STZFKDTASA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 378.47, ALogP 3.32, HBA 5, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21
InChIKey: JTCWCXZOGWSWIJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.46, ALogP 5.22, HBA 5, HBD 0, PSA 59.23, QED 0.41
Compound (SMILES): N#CC1=C(N)Oc2c(ccc3cccnc23)C1c1cccnc1
InChIKey: YUEJXNGYCSYOST-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.32, ALogP 2.85, HBA 5, HBD 1, PSA 84.82, QED 0.75
Compound (SMILES): Cc1nc(SCC(=O)c2cc3ccccc3oc2=O)c(C#N)c(-c2cccs2)c1C(=O)Nc1ccccc1
InChIKey: UNUANWVTMOEIII-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 537.62, ALogP 6.32, HBA 8, HBD 1, PSA 113.06, QED 0.15
Compound (SMILES): CC1CCN(c2ccc(C(=O)O)cc2N)CC1
InChIKey: ZKGWKGQECYCNOZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 = 30457 nM (pChEMBL 4.519999980926514)
Descriptors: MW 234.3, ALogP 2.2, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): Oc1ccc(-c2csc(-c3ccccc3)n2)cc1O
InChIKey: AGJQGDJGTQPQML-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6715 nM (pChEMBL 5.170000076293945)
Descriptors: MW 269.33, ALogP 3.89, HBA 4, HBD 2, PSA 53.35, QED 0.69
Compound (SMILES): O=C(CSc1[nH]cnc2ncnc1-2)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GJENTIUJLGZUFT-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 388.88, ALogP 2.4, HBA 6, HBD 1, PSA 78.01, QED 0.55
Compound (SMILES): COC(=O)/C=C\C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: XMYNWCNTENDHAO-WAYWQWQTSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.21, ALogP 1.26, HBA 5, HBD 1, PSA 98.54, QED 0.38
Compound (SMILES): CC(C)Oc1ccc(CCC(=O)NN=C(S)NCc2ccccc2)cc1
InChIKey: BPERMVGYJFBUPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.51, ALogP 3.51, HBA 3, HBD 3, PSA 62.72, QED 0.29
Compound (SMILES): CCCCn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MDAWBJRDTCDYMC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 428.51, ALogP 1.7, HBA 8, HBD 0, PSA 68.3, QED 0.6
Compound (SMILES): COc1ccc(-c2ccnc3nc(-n4cccc4)nn23)cc1
InChIKey: CIVZTKAQLNKZRZ-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 291.31, ALogP 2.59, HBA 6, HBD 0, PSA 57.24, QED 0.58
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)/C=C/c2cccs2)ccc1N1CCOCC1
InChIKey: XKNFRIGSCXPWCE-PKNBQFBNSA-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 499.61, ALogP 4.05, HBA 7, HBD 2, PSA 96.97, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(/C=C/c3ccc(Cl)cc3)nc2c1
InChIKey: CCEZORMUHXOROV-FPYGCLRLSA-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 299.72, ALogP 4.29, HBA 3, HBD 1, PSA 71.82, QED 0.58
Compound (SMILES): Cc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1
InChIKey: MBUCPJAEYOJAAH-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 406.54, ALogP 5.88, HBA 6, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)o1
InChIKey: KCSRFYWPJNTQCR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.39, ALogP 2.86, HBA 5, HBD 1, PSA 69.17, QED 0.62
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCCC1
InChIKey: XMEINYDBLLFDFC-YRNVUSSQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.28, ALogP 1.63, HBA 4, HBD 2, PSA 84.56, QED 0.48
Compound (SMILES): Nc1nnc(-c2cccs2)s1
InChIKey: DADKTCVAPDOGJQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 34810 nM (pChEMBL 4.460000038146973)
Descriptors: MW 183.26, ALogP 1.85, HBA 5, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1CCc1ccccc1
InChIKey: DOGBVIIWMJLUOR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 2.13, HBA 7, HBD 2, PSA 104.29, QED 0.72
Compound (SMILES): CC(C)NC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: KHAMQGKCFWSRSR-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 341.8, ALogP 3.71, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CCN(CC)C(=S)SCC(=O)c1ccc(F)cc1
InChIKey: HQAJJAHCZAKFIO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.41, ALogP 3.37, HBA 3, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1ccc(Nc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: XTEYHQOCUFPHQB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.32, ALogP 2.85, HBA 7, HBD 3, PSA 87.5, QED 0.69
Compound (SMILES): CC(C)(C)c1noc2c1C(c1ccc(Br)cc1)C(C#N)=C(N)N2
InChIKey: IZXKUXGYPZBXMC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.25, ALogP 3.99, HBA 5, HBD 2, PSA 87.87, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIKey: DAPNTQGSLBSEST-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.51, ALogP 4.24, HBA 6, HBD 1, PSA 87.95, QED 0.38
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccccc2SC)cc1
InChIKey: YGCWQFGQCNHDKP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.4, ALogP 4.45, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): COc1ccc(C(=O)CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: PXSDUWTWRSPGGV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.3, ALogP 0.93, HBA 5, HBD 0, PSA 83.99, QED 0.61
Compound (SMILES): O=C(CSCc1ccccc1Cl)NN1C(=O)c2ccccc2C1=O
InChIKey: APOQTMBYXYXQGI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.82, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnnn3-c3ccccc3)ns2)cc1
InChIKey: FUAPQTIQMIGVKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.5, ALogP 3.22, HBA 9, HBD 1, PSA 98.48, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: WZKQMGQZLODSNQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 4.39, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCC1C2CN(C(C)C)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: YJFXFXGJPWCQFN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.42, ALogP 2.45, HBA 5, HBD 1, PSA 100.63, QED 0.86
Compound (SMILES): O=C(c1ccc(N2CCOCC2)nc1)N1CCCCC1
InChIKey: LPHCCCSHUAKEGQ-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 275.35, ALogP 1.54, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): COc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: JMHGMQDTOZQGRO-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: Inhibition of mouse duodenal-specific FLAG-tagged IAP expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): Cc1cc2cc(CN(C(=O)C3CC3)C3CCCC3)c3nnnn3c2cc1C
InChIKey: YFAKSUCPWZBBNL-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.47, ALogP 3.58, HBA 5, HBD 0, PSA 63.39, QED 0.71
Compound (SMILES): Cc1noc2c1C(c1ccc(N(C)C)cc1)C1=C(O)CC(C)(C)CC1=N2
InChIKey: OJTVSEDPPHPOJS-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 = 4432.7 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.45, ALogP 4.9, HBA 5, HBD 1, PSA 61.86, QED 0.84
Compound (SMILES): CCN(CCO)c1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3
InChIKey: PNOAVVDOXZYJEN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 400.55, ALogP 4.03, HBA 7, HBD 1, PSA 71.37, QED 0.7
Compound (SMILES): Cc1oc2c(c1C(=O)c1ccccc1)C(=O)C(=O)c1ccccc1-2
InChIKey: XEMFSKXFWNHKIS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.31, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c(-c3cccnc3SCC(=O)N3c4ccccc4CC3C)nc2c1
InChIKey: GNTORSDNBSXIGO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.53, ALogP 5, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1
InChIKey: YYGHREHMWUMBEF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.85, ALogP 4.72, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(CCCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1
InChIKey: HIJXFOFEBGDCDQ-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells by Tl+ flux assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.34, ALogP 3.43, HBA 6, HBD 2, PSA 143.64, QED 0.39
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)c2cccs2)nc1-c1cccs1
InChIKey: ROLRTMFEEBDCDD-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.46, ALogP 3.82, HBA 8, HBD 1, PSA 86.87, QED 0.42
Compound (SMILES): O=C(NCc1cccnc1)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIKey: GQKWBNDYWJXUIP-HAHDFKILSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 491.47, ALogP 5.45, HBA 4, HBD 2, PSA 84.23, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1)N1CCOCC1
InChIKey: FJRQIIMNYSOJAL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 508.67, ALogP 3.84, HBA 5, HBD 2, PSA 83.03, QED 0.27
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC
InChIKey: GPSZYGJYKNXIRT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.59, ALogP 3.86, HBA 7, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2ccc(Br)o2)c1
InChIKey: ZBCDIULMPGHKDR-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.26, ALogP 3.7, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(C)ccc2O)cc1
InChIKey: WYHSUVLZDYDTEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 4.59, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2.Cl
InChIKey: AYZLXNBAUPLVPV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.35, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): CCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2ccc(C)cc21.[I-]
InChIKey: ZMOLMPITKRAWST-UHFFFAOYSA-M
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 347.51, ALogP 5.41, HBA 2, HBD 0, PSA 7.12, QED 0.57