lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2ccccc2N)cc1
InChIKey: UUFIHEBXYDLWTO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 198.27, ALogP 3.32, HBA 2, HBD 2, PSA 38.05, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1
InChIKey: IXQWEAZCFAQEKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.26, ALogP 3.5, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CCc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1
InChIKey: ROOVDAYXMPDBMS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.49, ALogP 3.6, HBA 7, HBD 1, PSA 80.66, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: LFFUAVGGGZEOQK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.65, ALogP 3.95, HBA 7, HBD 0, PSA 59.19, QED 0.37
Compound (SMILES): Cc1c(Cl)ccc2c1NC(=O)C21NC(CCC(N)=O)[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
InChIKey: CGJBTXKHANZNPI-IBBBCHJRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.34, ALogP 2.49, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3ccc4c(c3)OCCO4)nc2c1C
InChIKey: WJFSEWBIMWATLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.44, HBA 6, HBD 2, PSA 72.48, QED 0.7
Compound (SMILES): Fc1ccc(-c2cc(-c3nnc4n3CCCCC4)c3ccccc3n2)cc1
InChIKey: FAWHFVHQHDNGSK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.42, ALogP 5.03, HBA 4, HBD 0, PSA 43.6, QED 0.5
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4nnnn4-c4ccccc4)n3)nc(C)c2c1
InChIKey: WPETYAZUCHPYIM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.52, ALogP 3.45, HBA 12, HBD 2, PSA 136.65, QED 0.34
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: YQFMOQZODCMSKW-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 492.58, ALogP 4.47, HBA 7, HBD 1, PSA 77.21, QED 0.36
Compound (SMILES): Cc1cc(C(=O)COC(=O)C2=NNC(=O)CC2)c(C)n1CCc1ccccc1
InChIKey: GGYZGSNSYVBSRT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7202 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.43, ALogP 2.34, HBA 6, HBD 1, PSA 89.76, QED 0.59
Compound (SMILES): Brc1ccc2ncnc(NCc3ccco3)c2c1
InChIKey: ZFEFHGVJONPFRV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.15, ALogP 3.6, HBA 4, HBD 1, PSA 50.95, QED 0.8
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2ccccc2)c1
InChIKey: UDXOJCCKAQHURE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.38, ALogP 3.21, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1
InChIKey: JKZNFLPDNPKIKU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 5.36, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(/C=C2\SC(=O)N(C(C)C)C2=O)o1
InChIKey: CCIPNZUEBQZXPS-XFXZXTDPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.4, ALogP 3.57, HBA 5, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): COCCN(C(=O)C(C)C)c1nnc(-c2ccc(C)cc2)s1
InChIKey: MPXRZOWHMBEQQP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.43, ALogP 3.15, HBA 5, HBD 0, PSA 55.32, QED 0.82
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12
InChIKey: FOVDXYCZMKFQPM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 2.51, HBA 6, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Oc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: FUXXIHDXDDFIQP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 458.56, ALogP 4.25, HBA 6, HBD 1, PSA 92.78, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3n2)cc1
InChIKey: IDPJHLXXQKYPLD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.42, ALogP 3.44, HBA 7, HBD 1, PSA 86.34, QED 0.44
Compound (SMILES): CC(C)N[C@@H](C)Cc1ccc(I)cc1
InChIKey: ISEHJSHTIVKELA-JTQLQIEISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.19, ALogP 3.22, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C(c1ccccn1)N(Cc1cc2ccccc2nc1O)C1CCCCC1
InChIKey: RQHDNHKUSSLBDQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 361.45, ALogP 4.31, HBA 4, HBD 1, PSA 66.32, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NNC(=O)c2cccc(Br)c2)cc1
InChIKey: LFOKEMJJVWMNNE-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 375.27, ALogP 3.82, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1N
InChIKey: ZUSQWNRHCGOMKZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.34, ALogP 2.8, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): Cc1cccc(N2CCN(C(S)=Nc3ccc4nc(N5CCN(C)CC5)cc(C)c4c3)CC2C)c1
InChIKey: LMOVQMOCYLFXKH-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 488.71, ALogP 4.73, HBA 5, HBD 1, PSA 38.21, QED 0.33
Compound (SMILES): CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F
InChIKey: MXMVIVWJZGWYJN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.47, ALogP 2.28, HBA 8, HBD 2, PSA 96.97, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)c2cc3c(s2)CN(Cc2ccccc2)C3)cc1.Cl
InChIKey: BZARXOMYIPEIND-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.5, ALogP 4.5, HBA 3, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)c1ccc(Br)cc1
InChIKey: MAKGPAYHRUYZJF-BOPFTXTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.32, ALogP 5.13, HBA 4, HBD 0, PSA 45.49, QED 0.5
Compound (SMILES): Cc1ccc2nc(N3CCN(Cc4nnnn4C4CCCC4)CC3)c(C#N)cc2c1
InChIKey: VMGPATWOZOYENE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.51, ALogP 2.84, HBA 8, HBD 0, PSA 86.76, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)C(=O)CCCn1c(=O)[nH]c2cc(Cl)ccc2c1=O
InChIKey: YDMUFCGKDDTCSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 385.85, ALogP 2.78, HBA 4, HBD 1, PSA 75.17, QED 0.71
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cnc2sccn2c1=O
InChIKey: XIJMHBYGYBQXJK-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 335.77, ALogP 2.67, HBA 6, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): CCN(CC)C(CNC(=O)c1cc(O)nc2ccccc12)c1ccccc1Cl
InChIKey: FZHGPMRDBQHCLI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.91, ALogP 4.41, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): COc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)c(OC)c1
InChIKey: BBEMKVFAEGRKLG-XMHGGMMESA-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 415.45, ALogP 4.05, HBA 6, HBD 1, PSA 80.76, QED 0.5
Compound (SMILES): Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)oc2cc1C
InChIKey: YYHPUSGQTYKSAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.26, ALogP 5.72, HBA 4, HBD 1, PSA 68.27, QED 0.47
Compound (SMILES): CC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)nn2c1C
InChIKey: HTZFCDFALPNPFY-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 319.29, ALogP 3.93, HBA 4, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN2CCN(C)CC2)c2ccccc12
InChIKey: KUXIXKQQVHSSSQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 539.72, ALogP 5.64, HBA 6, HBD 1, PSA 50.1, QED 0.28
Compound (SMILES): COc1ccc(C(=O)NCc2oc(-c3ccccc3)cc2C(=O)O)cc1
InChIKey: ZYICUUHPFRPTHO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.36, ALogP 3.58, HBA 4, HBD 2, PSA 88.77, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1cccs1
InChIKey: RFYOTDOOADPFKW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.34, ALogP 4.01, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(OC(c1ccccc1)c1nccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIKey: CDZJZVDYUILCKW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.39, ALogP 5.09, HBA 5, HBD 0, PSA 82.33, QED 0.27
Compound (SMILES): Cc1ccc(OCCn2c(=O)sc3ccccc32)cc1
InChIKey: HQLCSJRJXQSRID-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.37, ALogP 3.45, HBA 4, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)cc(OC)c1
InChIKey: CMAKZYKJFVSLBM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.29, ALogP 2.96, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(CCn1c2c(c3ccccc31)CCCC2)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ZRDMDBIXDAOAPF-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 406.44, ALogP 3.28, HBA 5, HBD 2, PSA 106.27, QED 0.5
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCl)sc(CN(C)C)c1-c1ccccc1.Cl
InChIKey: NKXUXLPFORKRCU-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 380.9, ALogP 3.83, HBA 5, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): Cc1ccc(C)c(NCC(=O)NN=C(S)Nc2ccccc2)c1
InChIKey: NLAZRZKKNKYTRJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.44, ALogP 3.14, HBA 3, HBD 4, PSA 65.52, QED 0.3
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc2c(c1)OCO2
InChIKey: MBPWVWICSKSXNP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.33, ALogP 3.51, HBA 5, HBD 2, PSA 89.8, QED 0.75
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N3CCC(Cc4ccccc4)CC3)o2)cc1OC
InChIKey: FKHBEPHRCJXLCT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 453.56, ALogP 4.33, HBA 7, HBD 0, PSA 77.69, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc(Cl)c1O
InChIKey: DJBFLRLTILUGKE-DUXPYHPUSA-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  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 332.74, ALogP 3.68, HBA 5, HBD 1, PSA 64.99, QED 0.68
Compound (SMILES): CCn1c(=S)sc2c(=O)n(-c3ccccc3)c(SC)nc21
InChIKey: NPWPMBIBNWIXIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.48, ALogP 3.72, HBA 7, HBD 0, PSA 39.82, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: KAJHLAFVABKIFU-NRFANRHFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.6, ALogP 4.42, HBA 5, HBD 3, PSA 113.18, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccccc2)[nH]c1-c1nccc2ccccc12
InChIKey: SDDXNUASCRUNBK-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 295.35, ALogP 4.77, HBA 2, HBD 1, PSA 52.47, QED 0.58
Compound (SMILES): CCCCN(CC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1
InChIKey: YJXHHFIAOUNQMZ-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  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 353.47, ALogP 4.14, HBA 4, HBD 1, PSA 58.37, QED 0.66
Compound (SMILES): O=C1N=Nc2c3ccccc3c(O)c3c(N4CCCCC4)ccc1c23
InChIKey: KCMDZSIUPJHYKH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.93, HBA 4, HBD 1, PSA 65.26, QED 0.64
Compound (SMILES): CSc1nc2n(n1)C(c1cc(Br)ccc1F)C(C(=O)N(C)C)=C(C)N2
InChIKey: SNWWQRITSUDZLL-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.32, ALogP 3.28, HBA 6, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): Cc1ccc(N2C(=O)c3cccc4c(N)ccc(c34)C2=O)c2cccnc12
InChIKey: ZRYFUTIHUVKZKZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.38, ALogP 4.08, HBA 4, HBD 1, PSA 76.29, QED 0.41
Compound (SMILES): C=C(C)CNC1=NN=C(c2cc(C)n(-c3ccc(C)cc3)c2C)CS1
InChIKey: POAIITJVVWBROG-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 352.51, ALogP 4.38, HBA 5, HBD 1, PSA 41.68, QED 0.83
Compound (SMILES): COc1ccccc1CCn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21
InChIKey: RYIOTUNNLPEDRY-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 394.38, ALogP 3.38, HBA 6, HBD 0, PSA 69.9, QED 0.52
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C\c3ccsc3)S2)c(C)c1
InChIKey: WGWYGARVGVNBNW-RIYZIHGNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.44, ALogP 4.45, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccc(Br)o1
InChIKey: XNHYSHHREHCMNZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.21, ALogP 5.04, HBA 3, HBD 2, PSA 54.27, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)c(OC)c1
InChIKey: YKUWZRVSEVXTHZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP 3.13, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): COC(=O)C1=C(Cn2cnc3ccccc32)NC(=O)NC1c1cc(C)ccc1C
InChIKey: ABZOSAGKSZSRQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  8444 nM (pChEMBL 5.072999954223633)
Descriptors: MW 390.44, ALogP 3.13, HBA 5, HBD 2, PSA 85.25, QED 0.67
Compound (SMILES): CNCCOc1ccccc1C(C)(C)C.O=C(O)C(=O)O
InChIKey: FMTXRYGMSPYHCK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 207.32, ALogP 2.58, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2cccc(NC(=O)C3CCCO3)c2)c1
InChIKey: JPFPIKVARSCUCV-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 354.36, ALogP 2.75, HBA 4, HBD 3, PSA 104.73, QED 0.77
Compound (SMILES): Cc1cc(C)nc(NC(=O)Nc2ccccc2C(F)(F)F)n1
InChIKey: OIYKOQKREQTZJM-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 310.28, ALogP 3.76, HBA 3, HBD 2, PSA 66.91, QED 0.89
Compound (SMILES): COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1O
InChIKey: BICIXNVWZLMAKH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.28, ALogP 2.62, HBA 7, HBD 2, PSA 102.14, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCc3ccccc3C2)oc2ccc(S(=O)(=O)N3CC(C)CC(C)C3)cc12
InChIKey: NROOQYHYZXQROZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.6, ALogP 4.61, HBA 4, HBD 0, PSA 70.83, QED 0.57
Compound (SMILES): CCOC(=O)c1c(C)sc2c1N(C(C)=O)c1cc(Cl)ccc1S2
InChIKey: WSESCUVCCYFWTL-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.88, ALogP 5.04, HBA 5, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccc(O)cc2)on1
InChIKey: DRHPRTMSUXRJTF-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 324.29, ALogP 3.03, HBA 6, HBD 2, PSA 93.82, QED 0.77
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: UWWZTRMAZNVDLW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 412.52, ALogP 3.12, HBA 7, HBD 2, PSA 93.62, QED 0.68
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccco3)s2)cc1
InChIKey: ZIKZUCGHEGSUPE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 3.24, HBA 8, HBD 1, PSA 114.63, QED 0.5
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCCCCC1
InChIKey: WSIXOAPVRYRFSE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.35, ALogP 4.02, HBA 5, HBD 0, PSA 63.64, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Nc2ccc3c(c2)nc(C)n3C)CC1
InChIKey: RQHIUQKMAKDNOW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.42, ALogP 2.69, HBA 5, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)N1CC2(CC2)CC(O)(c2ccccc2)C1
InChIKey: MSBICMCSQRDAPP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 403.46, ALogP 4.29, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1cc(C)cc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIKey: GPYLORPUSXOCPW-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 354.43, ALogP 4.24, HBA 6, HBD 0, PSA 65.22, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2ccc(Cl)cc2)noc1=O)N1CCN(c2ccccc2F)CC1
InChIKey: YHSCCQVYIQDTCC-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 416.84, ALogP 2.64, HBA 6, HBD 0, PSA 71.58, QED 0.65
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc(Cl)cc2)c(=O)oc1/C=C/N(C)C
InChIKey: WHIBWHMWXSWGFA-CMDGGOBGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 360.8, ALogP 3.28, HBA 5, HBD 1, PSA 79.62, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: YFZVZDSHBIUMES-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 244.25, ALogP 2.49, HBA 3, HBD 2, PSA 71.34, QED 0.87
Compound (SMILES): Oc1ccc(-c2nnc(S)n2Cc2ccccc2)cc1
InChIKey: ZFHIAAKRSNZISU-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 283.36, ALogP 2.99, HBA 5, HBD 2, PSA 50.94, QED 0.73
Compound (SMILES): O=c1c2nnn(Cc3ccccc3)c2ncn1C/C=C/c1ccccc1
InChIKey: NGFGHJBIFXHSBR-KPKJPENVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.39, ALogP 2.75, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)nc1
InChIKey: VCQHOYJHMUNVJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.69, ALogP 3.2, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): Cc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1
InChIKey: ZNHFTBMXBLJNHU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.38, ALogP 4.35, HBA 3, HBD 1, PSA 45.48, QED 0.78
Compound (SMILES): CCn1cc(C(=O)OCC(=O)OC2CC(C)CCC2C(C)C)c(=O)c2ccc(C)nc21
InChIKey: SUJVYXLEROJSQA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.53, ALogP 3.89, HBA 7, HBD 0, PSA 87.49, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: OWCOXNVJVGVOCQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 473.55, ALogP 2.49, HBA 6, HBD 1, PSA 105.25, QED 0.66
Compound (SMILES): CC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C
InChIKey: QAHOQNJVHDHYRN-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.42, ALogP 4.18, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): Cc1cc2oc(=O)c3c(c2cc1OCc1nn[nH]n1)CCCC3
InChIKey: DDTOMQMRYLXSBF-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 312.33, ALogP 2.07, HBA 6, HBD 1, PSA 93.9, QED 0.74
Compound (SMILES): COc1ccccc1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cn1
InChIKey: LNHSBCBSVMTZCN-RMKNXTFCSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91126 nM (pChEMBL 4.039999961853027)
Descriptors: MW 346.77, ALogP 2.94, HBA 5, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn(-c3ccccc3)c2N)cc1
InChIKey: LQUJINAWYUSZNG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.35, ALogP 3.76, HBA 6, HBD 2, PSA 94.58, QED 0.72
Compound (SMILES): Cc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NCc2ccco2)c2ccc(C)o2)cc1
InChIKey: CCRKWSWPLIWADA-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 483.53, ALogP 4.33, HBA 7, HBD 1, PSA 106.4, QED 0.35
Compound (SMILES): CC(C)OC(=O)C1=C2SCC(=O)N2C(N)=C(C#N)C1
InChIKey: MUFNMFPFXBNQNF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.32, ALogP 0.82, HBA 6, HBD 1, PSA 96.42, QED 0.75
Compound (SMILES): Cc1cc(N=Nc2ccc(C)c(N=Nc3cc(C)c(N)cc3N)c2)c(N)cc1N
InChIKey: SOJKLCSQJMPLCK-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.48, ALogP 5.77, HBA 8, HBD 4, PSA 153.52, QED 0.33
Compound (SMILES): CCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(O)c1
InChIKey: PPUHDSHPYLHLBY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.53, ALogP 6.03, HBA 5, HBD 2, PSA 62.22, QED 0.4
Compound (SMILES): Oc1ccccc1OCc1nc2ccccc2s1
InChIKey: RBWODSZEUGEGOO-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 257.31, ALogP 3.58, HBA 4, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)NCCO)cc3nn1-2
InChIKey: JEHKCBWUXXZVBG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 1.95, HBA 5, HBD 2, PSA 76.38, QED 0.77