lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccc2[nH]cnc2c1
InChIKey: SPRHSYINNXTBMX-GZIVZEMBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.29, ALogP 3.35, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CC/N=C1\SC(CC(=O)NC2CCCCC2)C(=O)N1CC
InChIKey: QLJULGLASUDEHU-NXVVXOECSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.45, ALogP 2.17, HBA 4, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): Cn1/c(=N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2ccccc21
InChIKey: BLVPLXPXPUPYEO-JTWUEKBUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.8, ALogP 3.74, HBA 6, HBD 0, PSA 72.79, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: JXQDVGOTXFJBDD-XDHOZWIPSA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.46, ALogP 2.71, HBA 6, HBD 2, PSA 100.52, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/C=C/c3ccccc3)c(=O)n2-c2ccccc2)cc1C
InChIKey: HCRGZOKXMAQNOO-IMXLJACYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.59, ALogP 4.32, HBA 5, HBD 1, PSA 74.89, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccoc2C)cc(OC)c1O
InChIKey: YVABMRGONYJDHK-LZYBPNLTSA-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 304.3, ALogP 2.07, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: UGQLSVQUMXLDJI-YPKPFQOOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.4, ALogP 1.8, HBA 5, HBD 0, PSA 66.81, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)O/N=C1\CCS(=O)(=O)c2sccc21
InChIKey: QUAFNZAMXOKKLG-UKTHLTGXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.39, ALogP 2.22, HBA 6, HBD 0, PSA 72.8, QED 0.59
Compound (SMILES): CC/N=C1\SC(C(=O)Nc2ccccc2)CC(=O)N1CC
InChIKey: YQOVCLHTYFGXDH-NXVVXOECSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.4, ALogP 2.36, HBA 4, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): COc1ccc(/C=N/N2CCN(c3ccccc3OC)CC2)cc1Br
InChIKey: QZKBYCJJLJMWKC-KGENOOAVSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 404.31, ALogP 3.62, HBA 5, HBD 0, PSA 37.3, QED 0.71
Compound (SMILES): C(=N/N(c1ccccc1)c1ccccc1)\c1ccc2c(c1)OCO2
InChIKey: AAYWZUWKFAOYGC-KGENOOAVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.36, ALogP 4.59, HBA 4, HBD 0, PSA 34.06, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)C/C(C)=N/NC(=O)COc2ccc(Br)cc2)cc1
InChIKey: IIQLVMNCINSNQA-OEAKJJBVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.32, ALogP 3.04, HBA 5, HBD 2, PSA 89.02, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1CC[C@H](C)[C@@H](c2ccc(C)cc2)N1C(=O)c1ccc(/C=N/OCC[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1
InChIKey: LBPMWOZQACCHKI-WRVUOXIKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 634.73, ALogP 4.71, HBA 10, HBD 0, PSA 130.03, QED 0.09
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)c2ccc(C)o2)cc1
InChIKey: QKTMOEPWFXYVHM-UCQKPKSFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.45, ALogP 3.68, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=O
InChIKey: QHHDZAURNWFGDT-VIZOYTHASA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.72, ALogP 1.84, HBA 4, HBD 2, PSA 85.3, QED 0.66
Compound (SMILES): O/N=C/c1ccccc1Oc1ccccc1
InChIKey: IIQBJMKPYCLIAD-GXDHUFHOSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 213.24, ALogP 3.29, HBA 3, HBD 1, PSA 41.82, QED 0.48
Compound (SMILES): COc1ccc(/C(C)=N/OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: LXSCYQOYFQPALJ-GIQOEUNPSA-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 362.39, ALogP 3.8, HBA 6, HBD 2, PSA 103.52, QED 0.3
Compound (SMILES): COc1ccc(/C(C)=N/OCC(=O)N2CC3(C)CC2CC(C)(C)C3)cc1
InChIKey: YTQJQMDUOCLHHT-PXLXIMEGSA-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 358.48, ALogP 3.86, HBA 4, HBD 0, PSA 51.13, QED 0.59
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2nc(SCC)nn2C1c1ccc(OC)cc1
InChIKey: SZIVARKSZDTPHQ-JQIJEIRASA-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 374.47, ALogP 3.9, HBA 8, HBD 1, PSA 81.76, QED 0.61
Compound (SMILES): COc1ccc(N/N=C(/C#N)S(=O)(=O)c2nsc(C)c2C#N)cc1
InChIKey: ZACZWHZUNJGHST-AQTBWJFISA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 42128.5 nM (pChEMBL 4.380000114440918)
Descriptors: MW 361.41, ALogP 2.05, HBA 9, HBD 1, PSA 128.23, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: SBLATKKEZPWZDE-XMHGGMMESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.47, ALogP 2.46, HBA 4, HBD 1, PSA 61.77, QED 0.62
Compound (SMILES): O=C(CSCc1ccccc1Br)N/N=C/c1ccc2c(c1)OCO2
InChIKey: VWZDXBGOUNUKKC-UFWORHAWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.29, ALogP 3.56, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)C(=O)NCC(C)C
InChIKey: BSSMERCKYKXASJ-SRZZPIQSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.85, ALogP 2.24, HBA 4, HBD 3, PSA 99.66, QED 0.41
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
InChIKey: ZTXLWVUHTOFEPF-DEDYPNTBSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.44, ALogP 3.1, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): O=C(N/N=C/c1[nH]c2ccccc2c1Cl)c1cccc(Br)c1
InChIKey: UZJXJDRUPQKGST-DJKKODMXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.64, ALogP 4.35, HBA 2, HBD 2, PSA 57.25, QED 0.52
Compound (SMILES): CCCn1/c(=N/C(=O)c2c(-c3c(F)cccc3Cl)noc2C)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: JSGRNWDTCALEMQ-WGPBWIAQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 563.97, ALogP 4.73, HBA 9, HBD 0, PSA 121.06, QED 0.22
Compound (SMILES): COc1ccc2[nH]cc(CC/N=C3/SCC(=O)N3C)c2c1
InChIKey: GKGWMONFLUKVNB-FOCLMDBBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.39, ALogP 2.28, HBA 4, HBD 1, PSA 57.69, QED 0.94
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CSc2ccccc2)s1
InChIKey: QLQJEQQGJVMCFN-AWQFTUOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.51, ALogP 2.66, HBA 11, HBD 2, PSA 137.11, QED 0.25
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(COCC(F)(F)C(F)F)cc1
InChIKey: OFPGDZWIOXSLTJ-KTZMUZOWSA-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 412.34, ALogP 3.6, HBA 5, HBD 1, PSA 69.15, QED 0.41
Compound (SMILES): Cc1c(/N=C/c2ccc(Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: RXDIGTFKVBTHBJ-VCHYOVAHSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 315.76, ALogP 3.48, HBA 5, HBD 0, PSA 52.43, QED 0.69
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: RTYSIEMHWCNVQI-XNTDXEJSSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6991 nM (pChEMBL 5.159999847412109)
Descriptors: MW 286.29, ALogP 1.63, HBA 5, HBD 1, PSA 89.53, QED 0.51
Compound (SMILES): C=CCC1CCC/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1
InChIKey: VYJMBJUSAWBXPK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.43, ALogP 3.4, HBA 3, HBD 1, PSA 58.53, QED 0.67
Compound (SMILES): CCCCCC(=O)N/N=C(\C)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: FHQFXQSDZOQZRG-KGENOOAVSA-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 341.41, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.43
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=C(\C)N(CC)CC
InChIKey: JBQYSCXQNBZNOM-YBFXNURJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.38, ALogP 3.88, HBA 3, HBD 1, PSA 57.69, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/C3CCCCC3)cc2)n1
InChIKey: PQLDTGFIZFHDBI-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.53, ALogP 4.68, HBA 5, HBD 1, PSA 67.24, QED 0.34
Compound (SMILES): CCOc1ccccc1/C=N/OCC(=O)NCc1ccc(F)cc1
InChIKey: SKCVJLDXGJAWDE-CIAFOILYSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 330.36, ALogP 2.89, HBA 4, HBD 1, PSA 59.92, QED 0.6
Compound (SMILES): CN(C)/C=N/C(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1
InChIKey: GERKZRIOARWJGK-GIJQJNRQSA-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 287.29, ALogP 2.11, HBA 2, HBD 1, PSA 65.53, QED 0.53
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/c3cc(Br)cc(Br)c3O)CC2)c(C)c1
InChIKey: DOEKYFOIVSMARJ-FSJBWODESA-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 481.23, ALogP 4.69, HBA 4, HBD 1, PSA 39.07, QED 0.65
Compound (SMILES): CCC1CC(/C(C)=N/NC(N)=O)OC1=O
InChIKey: RVHBGMNJFGVKRD-VZUCSPMQSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 213.24, ALogP 0.37, HBA 4, HBD 2, PSA 93.78, QED 0.4
Compound (SMILES): c1ccc(C2C/C(=N\N3CCOCC3)c3ccccc3O2)cc1
InChIKey: ZJDMLNNDJAWQMT-LVZFUZTISA-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 308.38, ALogP 3.25, HBA 4, HBD 0, PSA 34.06, QED 0.85
Compound (SMILES): Cc1cccc(/C=N/NC(=O)CN2CCCCCCC2)c1
InChIKey: MAUZBSMUOCINST-QGOAFFKASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 287.41, ALogP 2.71, HBA 3, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCCO3)ccc1Cl
InChIKey: YRBRYHZSBAQCLX-GIJQJNRQSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.74, ALogP 3.26, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N/C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: QDPRCTQDGAMCHS-QCKNELIISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.98, ALogP 4.76, HBA 9, HBD 0, PSA 121.06, QED 0.23
Compound (SMILES): Cn1cc(/C=N\NC(=O)C2COc3ccccc3O2)c2ccccc21
InChIKey: FCCDLHINYXHQMR-JMIUGGIZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 2.47, HBA 5, HBD 1, PSA 64.85, QED 0.59
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)nc2ccccc12
InChIKey: DCEPGOMSVRCAGY-LGJNPRDNSA-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 429.86, ALogP 5.05, HBA 5, HBD 1, PSA 72.81, QED 0.36
Compound (SMILES): CCN(CC)/C(=N\S(=O)(=O)c1ccccc1C)c1ccccc1
InChIKey: ZUYRCNKBICEXOE-HNENSFHCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 3.47, HBA 2, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): O=S(=O)(N/N=C\c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: VKAMROFSOFVLAU-DHDCSXOGSA-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 304.33, ALogP 1.73, HBA 5, HBD 1, PSA 76.99, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2c(F)cccc2Cl)cc1
InChIKey: JZCIBHAOAAKHKD-RQZCQDPDSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.78, ALogP 3.1, HBA 3, HBD 1, PSA 58.53, QED 0.69
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1
InChIKey: ZGJQAFGKRWHFHL-ZVHZXABRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.44, ALogP 3.18, HBA 8, HBD 2, PSA 144.66, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2ncc(Br)cn2)c1
InChIKey: HFMYHLTVTKOSOW-PJQLUOCWSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.12, ALogP 2.59, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): CCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: OLJLGPQUEITTAH-KGENOOAVSA-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 323.4, ALogP 3.58, HBA 3, HBD 2, PSA 70.56, QED 0.63
Compound (SMILES): O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCC1
InChIKey: IHDINPZQFAOJIV-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.32, ALogP 2.7, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)o1
InChIKey: WTHMGDOMJYNSBG-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 273.25, ALogP 2.26, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1
InChIKey: YTXHYKSCSIKERP-LPYMAVHISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 359.39, ALogP 3.7, HBA 5, HBD 3, PSA 85.16, QED 0.62
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: ZTOUQPJVAWONNX-OYKKKHCWSA-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 427.91, ALogP 4.57, HBA 5, HBD 2, PSA 79.79, QED 0.43
Compound (SMILES): N#CCCn1cc(/C=N/O)c(-c2ccccc2)n1
InChIKey: OHYOOSKAUKKIGT-OQLLNIDSSA-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 240.27, ALogP 2.27, HBA 5, HBD 1, PSA 74.2, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: UPENVYVGYCEWNG-XTCLZLMSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.87, ALogP 5.54, HBA 2, HBD 1, PSA 61.77, QED 0.58
Compound (SMILES): O/N=C\c1cccn1-c1nccs1
InChIKey: QWKWBSFRUIISGJ-POHAHGRESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 193.23, ALogP 1.74, HBA 5, HBD 1, PSA 50.41, QED 0.45
Compound (SMILES): Cc1nn(-c2ccccc2)c(/N=C/c2ccc(O)cc2)c1-c1ccccc1
InChIKey: RXVFWGSBVGEYKM-LFVJCYFKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 353.43, ALogP 5.3, HBA 4, HBD 1, PSA 50.41, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4OC)C(=O)N3C)ccc21
InChIKey: OUEYMVMJDVMZAW-BYYHNAKLSA-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 486.6, ALogP 5.41, HBA 6, HBD 1, PSA 75.93, QED 0.4
Compound (SMILES): CO/N=C/C=C1/N(C)c2ccccc2C1(C)C
InChIKey: NIHODXQKPNJYLZ-XHWVFBAXSA-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 230.31, ALogP 2.93, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): Fc1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1
InChIKey: VKTRVJYBVLTUAG-AWQFTUOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.31, ALogP 2.88, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): COC(=O)c1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)cc1
InChIKey: OKQSEFDVSCOHOK-SSDVNMTOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.38, ALogP 2.12, HBA 5, HBD 1, PSA 88.07, QED 0.49
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1ccco1
InChIKey: SARXGHBVLRRBLS-LZYBPNLTSA-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 270.29, ALogP 1.81, HBA 4, HBD 0, PSA 62.88, QED 0.47
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCNCC1
InChIKey: RKRGUSAMEVHXFM-KGENOOAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.46, ALogP 1.76, HBA 8, HBD 2, PSA 108.82, QED 0.41
Compound (SMILES): CCC/C=N/NC(=O)c1ccc(F)cc1
InChIKey: YABOVVOBAMMJOK-MDWZMJQESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 208.24, ALogP 2.34, HBA 2, HBD 1, PSA 41.46, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccccc3OC)cc2[N+](=O)[O-])cc1
InChIKey: RVGDGOMVFQFGEW-ZVHZXABRSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.42, ALogP 3.6, HBA 8, HBD 1, PSA 129.36, QED 0.18
Compound (SMILES): CCCCCCC1CC(/C(C)=N\NC(N)=O)OC1=O
InChIKey: BZWDETNHJPQLHP-DHDCSXOGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.34, ALogP 1.93, HBA 4, HBD 2, PSA 93.78, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)N/N=C1\SCC(=O)N1Cc1ccco1
InChIKey: UQIJVQSEXZQNJW-VLGSPTGOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.38, ALogP 2.36, HBA 5, HBD 1, PSA 74.91, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1SCc1ccccc1
InChIKey: CETBIGPNTSZNJQ-OQLLNIDSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.33, ALogP 3.7, HBA 5, HBD 1, PSA 75.73, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: JDFPPCPUGVCTHR-IRMYMQKMSA-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 350.42, ALogP 2.03, HBA 4, HBD 2, PSA 73.8, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(/C(C)=N\NC(=O)c3ccc(Br)o3)cc2)cc1
InChIKey: KYHKOGVUXUVZSY-QFEZKATASA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 470.32, ALogP 4.39, HBA 5, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccc2C(=O)O)=C(O)C1
InChIKey: WPZCGMKGSSIRDU-RQZCQDPDSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 3.29, HBA 4, HBD 2, PSA 86.96, QED 0.84
Compound (SMILES): C/C(=N\NC(=O)c1cccs1)c1ccncc1
InChIKey: KFJHOVMZQHKPOG-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.31, ALogP 2.3, HBA 4, HBD 1, PSA 54.35, QED 0.67
Compound (SMILES): CC(Oc1ccc(F)cc1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: RSIZKHDFZMABKW-VXLYETTFSA-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 328.35, ALogP 2.62, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): CCOc1cc(/C=N/O)cc(Br)c1OC
InChIKey: SSOXZKVJUYDXND-WUXMJOGZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 274.11, ALogP 2.66, HBA 4, HBD 1, PSA 51.05, QED 0.52
Compound (SMILES): C/C(CC(C)(C)c1ccccc1)=N\NS(=O)(=O)c1ccccc1
InChIKey: QRMSROXOPNOCHB-XDJHFCHBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.45, ALogP 3.71, HBA 3, HBD 1, PSA 58.53, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cnn3c(C)cc(-c4ccccc4)nc23)ccc1O
InChIKey: KOWOHDLNQBEYMD-FSJBWODESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 401.43, ALogP 3.18, HBA 7, HBD 2, PSA 101.11, QED 0.4
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)COc2nsnc2N2CCOCC2)cc1
InChIKey: NKMFLVCSDVWVGW-GIJQJNRQSA-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 421.44, ALogP 0.37, HBA 10, HBD 2, PSA 135.47, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)N(C)C
InChIKey: WFZTXVDFCXTLOK-SRZZPIQSSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 370.41, ALogP 1.71, HBA 6, HBD 1, PSA 93.12, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(Cl)cc1)/C(=N/O)O2
InChIKey: FQKODFGIEPSNKT-JZJYNLBNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.77, ALogP 3.33, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C1\CCCC1=O
InChIKey: XWCDWPHWMXVTEL-ZHACJKMWSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.3, ALogP 2.91, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(C)cc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: DKPDNSJTWRCDCW-RDRPBHBLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 460.55, ALogP 4.23, HBA 5, HBD 1, PSA 57.17, QED 0.42
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)s1
InChIKey: WHIOVNRDXQWWHY-NTCAYCPXSA-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 308.43, ALogP 3.07, HBA 4, HBD 1, PSA 58.53, QED 0.7
Compound (SMILES): C=CCn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: DOEIFGVWGAWEPM-YBFXNURJSA-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 305.34, ALogP 3.7, HBA 5, HBD 0, PSA 48.64, QED 0.55
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCC(CNc3c(N4CCOCC4)c(=O)c3=O)CC2)cc1
InChIKey: LNHPGMJXNGSPEX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.54, ALogP 2.15, HBA 8, HBD 2, PSA 114.04, QED 0.45