lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1
InChIKey: GPJXKSUKJQPNSS-LKUDQCMESA-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 326.4, ALogP 4.62, HBA 3, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)c3ccccc32)cc1
InChIKey: TXFWTMBJLZVFHP-HTXNQAPBSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 325.39, ALogP 3.18, HBA 3, HBD 0, PSA 63.57, QED 0.87
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: CLZKHENNWBLHOH-UFWORHAWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.3, ALogP 1.32, HBA 6, HBD 3, PSA 133.93, QED 0.41
Compound (SMILES): Brc1ccc(-c2csc(/N=C/N3CCCC3)n2)cc1
InChIKey: SBXVPSPHKHXYDP-MHWRWJLKSA-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 336.26, ALogP 4.33, HBA 3, HBD 0, PSA 28.49, QED 0.62
Compound (SMILES): N#C/C(=C(/O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: OIOFKGKFCGYDDZ-QOCHGBHMSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 496.55, ALogP 2.55, HBA 8, HBD 2, PSA 145.61, QED 0.27
Compound (SMILES): O=C(O)c1cc(N/N=C/C(Cl)=C/c2ccccc2)ccc1Cl
InChIKey: RHCYWSAWAFHLEL-BSHSOUCVSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.19, ALogP 4.72, HBA 3, HBD 2, PSA 61.69, QED 0.61
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3cc(C)n(C)c3C)C(=O)N2C)cc1
InChIKey: NMZYIIFZQKCJMB-GDOHLEIWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 355.46, ALogP 3.88, HBA 5, HBD 0, PSA 46.83, QED 0.79
Compound (SMILES): COc1cccc(N/N=C2\C(=O)Nn3c2nc2c(c3=O)CCC2)c1
InChIKey: QOOFMAWDIGLTDY-UYRXBGFRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.33, ALogP 0.64, HBA 7, HBD 2, PSA 97.61, QED 0.81
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccncc1)=C\c1ccco1
InChIKey: XYJSWBOEIHUVAF-ATELFFGISA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  8220 nM (pChEMBL 5.085000038146973)
Descriptors: MW 311.37, ALogP 3.16, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CCC(/C=C(\O)c1ccncc1)=N\c1ccc(O)cc1
InChIKey: JNJMXGBGGZQXMN-ITGPROBPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 268.32, ALogP 3.87, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: GGKUFTYXGKDNBZ-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.47, ALogP 3.75, HBA 6, HBD 1, PSA 48, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)Cc1cc(O)[nH]n1)c1cccc([N+](=O)[O-])c1
InChIKey: NWRWPJMHVWGLME-RIYZIHGNSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 303.28, ALogP 1.11, HBA 6, HBD 3, PSA 133.51, QED 0.43
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=N/c1ccc(N(C)C)cc1
InChIKey: LDAOWEAZZSWVFD-DEDYPNTBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.4, ALogP 3.49, HBA 4, HBD 0, PSA 48.27, QED 0.81
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1Cl
InChIKey: OBEORLGSSRCOKE-ZHACJKMWSA-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 338.82, ALogP 2.69, HBA 6, HBD 1, PSA 93.18, QED 0.36
Compound (SMILES): C=CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(O)cc1
InChIKey: RJFWCGLEYWNSGE-HIASSRJUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54737 nM (pChEMBL 4.26200008392334)
Descriptors: MW 377.43, ALogP 3.5, HBA 5, HBD 2, PSA 82, QED 0.63
Compound (SMILES): O=C(N/N=C1\C/C(=N\NC(=O)c2ccncc2)c2ccccc21)c1ccncc1
InChIKey: CNHYVFLAIWMBDE-SIHVKLMXSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 384.4, ALogP 2.15, HBA 6, HBD 2, PSA 108.7, QED 0.67
Compound (SMILES): Oc1c(/C=N/Cc2ccncc2)sc2ccccc12
InChIKey: NXBQPZFAKSWFHS-LICLKQGHSA-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 268.34, ALogP 3.62, HBA 4, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): COc1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: USRZNASKEMTBOX-CXUHLZMHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.29, ALogP 2.87, HBA 5, HBD 1, PSA 52.08, QED 0.69
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIKey: SECKQDLXVSJOAO-SSDVNMTOSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 352.83, ALogP 3.76, HBA 4, HBD 2, PSA 66.38, QED 0.42
Compound (SMILES): CC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1
InChIKey: YXRSTZXRGIBZBD-KNTRCKAVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.43, ALogP 4.1, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: GTLZQVGIRQXKBP-PDDUZAPNSA-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 351.39, ALogP 3.69, HBA 7, HBD 1, PSA 86.21, QED 0.33
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
InChIKey: JOYULQKGXNJTQA-YAXRCOADSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.3, ALogP 0.47, HBA 8, HBD 6, PSA 155.5, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: CYMUQTPZTOXBNG-RGVLZGJSSA-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 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1
InChIKey: VKBBWNTVKIRGEM-WQRHYEAKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.48, ALogP 2.43, HBA 8, HBD 0, PSA 83.03, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: DAUZENYQSSSBNF-GZTJUZNOSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1
InChIKey: ZGWZBRKZMLCRST-LKUDQCMESA-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 434.45, ALogP 2.82, HBA 8, HBD 0, PSA 108.17, QED 0.35
Compound (SMILES): Cc1ccc2nc(SCC(=O)N/N=C/c3ccco3)cc(C)c2c1
InChIKey: CPYTXWFFFQKUDP-VXLYETTFSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.42, ALogP 3.69, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Cc1cc(N/N=C/c2ccc(Cl)cc2Cl)nc(NCc2ccccc2)n1
InChIKey: BOZKDGCBYCTNAJ-FSJBWODESA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.29, ALogP 5.15, HBA 5, HBD 2, PSA 62.2, QED 0.45
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3ccccc3O)c2c1C
InChIKey: GUXSDTCRRCSSAE-CNHKJKLMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.37, ALogP 3.46, HBA 6, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: DBVTXTMIOWGNNH-PTGBLXJZSA-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 = 177.4 nM (pChEMBL 6.75)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: RMUZOSQPLOBSMG-WUXMJOGZSA-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 261.8, ALogP 2.61, HBA 3, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1
InChIKey: HNBDVDUJBHDDSE-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 348.24, ALogP 4.91, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): NNC(=O)/C(=N/Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDHAVMZIEHDUSJ-RGEXLXHISA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 352.8, ALogP 1.53, HBA 6, HBD 3, PSA 113.65, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)s1
InChIKey: HMLVXDCXWMVCJC-CXUHLZMHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.42, ALogP 4.09, HBA 5, HBD 1, PSA 30.18, QED 0.57
Compound (SMILES): O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: POKHPRPLADBXNI-BSYVCWPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.46, ALogP 3.97, HBA 10, HBD 1, PSA 128.2, QED 0.11
Compound (SMILES): Clc1ccccc1/C=N/Nc1nc2c(s1)CCCC2
InChIKey: WWCLQNCIACIDSZ-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 291.81, ALogP 4.12, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2
InChIKey: NGXUWAROBJWYLJ-CAOOACKPSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.28, ALogP 3.35, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/N=C(N)N)cc1
InChIKey: SBDIXHSCQKEGEH-UDWIEESQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6373 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.39, ALogP 2.32, HBA 3, HBD 2, PSA 80, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-RGRGLRPZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): Br.CCCC(=O)Nc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
InChIKey: GFTJPDIIBWKVHE-SDKPGJOKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.46, ALogP 4.39, HBA 6, HBD 2, PSA 79.27, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cn1
InChIKey: BXRMBOLPJUXGLR-CAOOACKPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12261 nM (pChEMBL 4.910999774932861)
Descriptors: MW 334.17, ALogP 2.62, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1ccccc1[N+](=O)[O-]
InChIKey: GTFMHBZLVDXJST-GZTJUZNOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.33, ALogP 1.79, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O
InChIKey: ZEGYTRAGABKOSZ-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.29, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.92
Compound (SMILES): COc1cc(/C=N/Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: AORSYQZJVXHKOP-OMCISZLKSA-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 360.33, ALogP -0.04, HBA 11, HBD 2, PSA 152.55, QED 0.26
Compound (SMILES): O=S(=O)(N/N=C\c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: NMHUJRNAZBKVGE-UNOMPAQXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.82, ALogP 3.91, HBA 4, HBD 1, PSA 71.67, QED 0.55
Compound (SMILES): COc1ccc(OC)c(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1
InChIKey: VPFUWGGRSSAAIQ-ZMOGYAJESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.38, ALogP 5.44, HBA 7, HBD 0, PSA 94.03, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(O)c(O)c(O)c1
InChIKey: MZZRQZGJKHZGRP-VIZOYTHASA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.25, ALogP 0.96, HBA 6, HBD 4, PSA 115.04, QED 0.38
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: QUVAZGORKGQISZ-UFWORHAWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.21, ALogP 3.02, HBA 7, HBD 1, PSA 91.21, QED 0.7
Compound (SMILES): CCCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: DMHYOXQNXFIKKQ-BMRADRMJSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.5, ALogP 4.58, HBA 8, HBD 1, PSA 85.42, QED 0.51
Compound (SMILES): COCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: FQDRGFPEMWRYKM-SSDVNMTOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.46, ALogP 2.49, HBA 8, HBD 2, PSA 107.42, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(C(=O)OC)cc2)c1
InChIKey: YVOXJUJCHARNBE-HYARGMPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.58, ALogP 2.93, HBA 9, HBD 1, PSA 106.75, QED 0.31
Compound (SMILES): CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1
InChIKey: MZVDBDZUJDCBSC-LICLKQGHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.81, ALogP 2.71, HBA 6, HBD 1, PSA 56.65, QED 0.68
Compound (SMILES): COc1ccc(/N=C/c2c(O)[nH]c3ccccc23)cc1OC
InChIKey: LMGWAAJVIRQZTB-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 3.64, HBA 4, HBD 2, PSA 66.84, QED 0.72
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: JOQSPBHDPMUPDB-ZMOGYAJESA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.83, ALogP 4.65, HBA 3, HBD 2, PSA 70.14, QED 0.4
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3o2)cc1O
InChIKey: OOAQOQQMVJTXIL-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.29, ALogP 2.99, HBA 6, HBD 2, PSA 79.88, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3n2)cc1
InChIKey: QGJPSKVEPWIBTQ-LCYFTJDESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 309.35, ALogP 2.27, HBA 6, HBD 0, PSA 60.4, QED 0.57
Compound (SMILES): COc1nc(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)nc(N2CCOCC2)n1
InChIKey: PIQGWKMAZBGVPA-UDWIEESQSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 23220 nM (pChEMBL 4.630000114440918)
Descriptors: MW 425.41, ALogP 2.33, HBA 11, HBD 1, PSA 141.04, QED 0.34
Compound (SMILES): CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O
InChIKey: GWSYJRBJNMBXTL-KGENOOAVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.48, ALogP 2.62, HBA 9, HBD 2, PSA 99, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C(O)=C(\C#N)c2nc3ccccc3n2C)cc1
InChIKey: PTDSKEPUQZDKMD-JZJYNLBNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.5, ALogP 3.55, HBA 6, HBD 1, PSA 99.22, QED 0.49
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: RIQJRDLUIUGNFI-PCKQUGLBSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 311.3, ALogP 3.4, HBA 5, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)C1C(=O)c2ccccc2C1=O
InChIKey: TZUWUFWHLZKQBU-KEBDBYFISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.22, ALogP 3.25, HBA 4, HBD 1, PSA 75.6, QED 0.5
Compound (SMILES): Cc1ccccc1N/N=C1\CCCNC1=O
InChIKey: IDMYZZXLGGLCOS-RVDMUPIBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 217.27, ALogP 1.67, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): Cc1cccc(N/N=C/c2ccccc2O)c1
InChIKey: BYWBTFMAPMSBSB-XNTDXEJSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 226.28, ALogP 3.15, HBA 3, HBD 2, PSA 44.62, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(Cc4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1
InChIKey: UNYWPVHQAQLYED-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 544.63, ALogP 3.03, HBA 7, HBD 2, PSA 115.89, QED 0.47
Compound (SMILES): C(=N/Nc1ccccn1)\c1ccc2c(c1)OCCO2
InChIKey: MTOAUEAVMNQCJU-MHWRWJLKSA-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 255.28, ALogP 2.3, HBA 5, HBD 1, PSA 55.74, QED 0.68
Compound (SMILES): Cc1cccc(S(=O)(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1
InChIKey: HHPHIXZDSKXPNI-CVKSISIWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 441.52, ALogP 4.19, HBA 7, HBD 1, PSA 103.23, QED 0.42
Compound (SMILES): Clc1ccc(-c2csc(N/N=C/c3cccnc3)n2)c(Cl)c1
InChIKey: STHOOYABVADJOH-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.25, ALogP 4.96, HBA 5, HBD 1, PSA 50.17, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2nc(-c3ccc(C)cc3)oc2O)cc1
InChIKey: FYOFTVHQQBLAOR-RGVLZGJSSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.36, ALogP 4.06, HBA 5, HBD 2, PSA 87.72, QED 0.7
Compound (SMILES): C=CCc1cccc(/C=N/c2ncccc2O)c1O
InChIKey: LCTAMCLZYLAASE-LICLKQGHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/c1ccccc1O
InChIKey: YYJWFIDZCNSTJL-WLRTZDKTSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 290.24, ALogP 0.04, HBA 8, HBD 2, PSA 135.54, QED 0.45
Compound (SMILES): CC(C)(C)NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1
InChIKey: KTCZPVMDPQRDKL-GIDUJCDVSA-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 409.15, ALogP 3.51, HBA 3, HBD 3, PSA 56.65, QED 0.4
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIKey: YQCFAEMVNOIYGG-RRIZBAIASA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 396.95, ALogP 4.95, HBA 8, HBD 2, PSA 93.65, QED 0.3
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C(\C)c3ccc(OC)cc3O)ccc21
InChIKey: CZAWCWQSNHGUEK-WSDLNYQXSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 3.23, HBA 6, HBD 2, PSA 88.74, QED 0.54
Compound (SMILES): N#Cc1c(Cl)nc(N/N=C/c2ccccc2)c(Cl)c1Cl
InChIKey: KYQWHMPSDLOJMD-CNHKJKLMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.59, ALogP 4.36, HBA 4, HBD 1, PSA 61.07, QED 0.52
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccoc2C)s1
InChIKey: XVROMXHMMIUPRJ-NTUHNPAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 2.72, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: WNCHYIAZCYPXBU-LZYBPNLTSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ccccn2)c1
InChIKey: ANYNTLXKWHUHFL-NTEUORMPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.24, ALogP 2.44, HBA 5, HBD 1, PSA 80.42, QED 0.51
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIKey: ZBRGIXYLMKBBCL-DHRITJCHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.95, ALogP 3.76, HBA 7, HBD 1, PSA 106.58, QED 0.3
Compound (SMILES): c1ccc(N/N=C(\Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: HFVSKXYROMFJSV-LTGZKZEYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 371.86 nM (pChEMBL 6.429999828338623)
Descriptors: MW 276.34, ALogP 3.47, HBA 3, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O
InChIKey: MOUFTZXKPJIVSJ-HZHRSRAPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.45, ALogP 3.77, HBA 4, HBD 3, PSA 73.72, QED 0.28
Compound (SMILES): CC(C)/C=N/Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: GKILDZIQWMKYIG-VIZOYTHASA-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 324.25, ALogP 4.63, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): COc1ccc(-c2c/c(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1
InChIKey: DDEYQXWHUSNBFG-NFFVHWSESA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 437.5, ALogP 5.14, HBA 6, HBD 0, PSA 61.66, QED 0.39
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1OC
InChIKey: UJLHGUOSFNLMBK-VCHYOVAHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIKey: ZXCWSHQQPVKZDQ-UGXGCEEVSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7259 nM (pChEMBL 5.139999866485596)
Descriptors: MW 277.13, ALogP 2.55, HBA 4, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cccnc1
InChIKey: XBWPZJMPCZZRSM-NHTOTWMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1cccs1
InChIKey: XZRHAUPXEHCGFW-VOANPMSRSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 335.23, ALogP 3.9, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: SBZTVYDRWVPMTK-SZXQPVLSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 427.46, ALogP 2.61, HBA 7, HBD 0, PSA 101.75, QED 0.36
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccco1
InChIKey: CQJBZPDDNPDNNX-DVTHBBLZSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  5301 nM (pChEMBL 5.276000022888184)
Descriptors: MW 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): COC(=O)/C=c1\sc2ncnn2c1=O
InChIKey: YZMZJIWFKDWPNH-RQOWECAXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 211.2, ALogP -1.18, HBA 7, HBD 0, PSA 73.56, QED 0.56
Compound (SMILES): CC(C)Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: LXLRKXSWZSSPDT-RGVLZGJSSA-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 332.41, ALogP 4.01, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2ccccn2)cc1
InChIKey: OALPRZNBLKDJBS-UHECJYLPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 3.39, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ANJGFOJLQCXLSH-AFUMVMLFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.42, ALogP 4.39, HBA 5, HBD 1, PSA 72.81, QED 0.41
Compound (SMILES): COc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21
InChIKey: OIGCEPOHCUFFRN-RCCKNPSSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.46, ALogP 3.65, HBA 5, HBD 3, PSA 75.11, QED 0.56
Compound (SMILES): CCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: GYFXMSOQWWOJBU-OQLLNIDSSA-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 263.36, ALogP 3.83, HBA 4, HBD 1, PSA 41.82, QED 0.83