lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1N/N=C(/C)c1c(O)cc(C)oc1=O
InChIKey: FCHMZRHAOHUABF-BOPFTXTBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 286.33, ALogP 3.05, HBA 5, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)c1
InChIKey: GEMODPPJYICMKM-LCUIJRPUSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 495.58, ALogP 3.92, HBA 6, HBD 1, PSA 105.14, QED 0.53
Compound (SMILES): C/C(=N\c1ccc(C)c(C)c1)C1=C(O)SCC1=O
InChIKey: ZKOKFDVONHJPRO-XNTDXEJSSA-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 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 49.66, QED 0.83
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c1
InChIKey: GGPILWYCLXYGIM-DJKKODMXSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.35, ALogP 2.88, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cccc(/C=N/NC(=O)COc3c(C)cccc3C)c2)cc1
InChIKey: YMVADLKWDLGEFH-CYRBGHQMSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.51, ALogP 4.46, HBA 6, HBD 1, PSA 86.22, QED 0.17
Compound (SMILES): CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1
InChIKey: HFECGJUKVOVOJL-XSFVSMFZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 325.41, ALogP 3.39, HBA 4, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=CC(=O)c3ccccc32)cc1
InChIKey: KBUVHVRMEGICBK-ZZEZOPTASA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 339.42, ALogP 3.74, HBA 3, HBD 0, PSA 63.57, QED 0.86
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)c1
InChIKey: IVLZKOIWYRHCFO-JVWAILMASA-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 471.54, ALogP 4.32, HBA 5, HBD 1, PSA 88.07, QED 0.34
Compound (SMILES): Cn1cccc1/C=N/NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: CQGYKGGYYJMTGT-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.39, ALogP 2.69, HBA 3, HBD 1, PSA 46.39, QED 0.67
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCCCCNC(=O)c2ccccc2)cc1
InChIKey: KODSGWYGMDDZRS-JJIBRWJFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.49, ALogP 3.19, HBA 4, HBD 2, PSA 73.8, QED 0.38
Compound (SMILES): CO/N=C(/CNC(=O)c1cccc(Cl)c1)c1ccc(Cl)cc1
InChIKey: AITUALPDYRTPLB-HKWRFOASSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.21, ALogP 3.77, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): Clc1ss/c(=N\c2ccccn2)c1Cl
InChIKey: RRGKLDYMLXTTEX-WQLSENKSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/c3ccccc3)oc2c1
InChIKey: OFQBVHWSWBTCOR-ZPHPHTNESA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.31, ALogP 2.77, HBA 4, HBD 1, PSA 77.82, QED 0.81
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)cc(Br)c1O
InChIKey: JXFDBLZYQDOQSY-PJQLUOCWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.14, ALogP 2.03, HBA 6, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)cc(N/N=C/c3ccc(O)cc3)n2)cc1
InChIKey: UEKOJIRGMNYPMZ-UDWIEESQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.46, ALogP 3.05, HBA 7, HBD 3, PSA 116.57, QED 0.43
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: PSMJDXRGOWZDJE-OEAKJJBVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23
Compound (SMILES): COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1cccs1
InChIKey: MJIWNXMFHZHVGO-FYJGNVAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.44, ALogP 4.73, HBA 6, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-FGBVKBMJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RWZPUDLRAYCTBL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.41, ALogP 3.62, HBA 6, HBD 2, PSA 122.93, QED 0.34
Compound (SMILES): CN(/N=C/c1cccnc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: UPACXSBRYIBGJM-LSFURLLWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.22, ALogP 3.54, HBA 6, HBD 0, PSA 63.38, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc12
InChIKey: MSWDIZISCNFYAT-HEHNFIMWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 426.45, ALogP 4.12, HBA 7, HBD 1, PSA 119.1, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NC(N)=S)ccc2OC)cc1
InChIKey: RYQZPSFCFDJCQK-VXLYETTFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 359.41, ALogP 2.09, HBA 6, HBD 2, PSA 95.17, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N/N=C/c3ccccc3)s2)cc1
InChIKey: DKQYXBKSHXQCGT-UDWIEESQSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 61920 nM (pChEMBL 4.210000038146973)
Descriptors: MW 414.51, ALogP 3.32, HBA 6, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O
InChIKey: NFWPXEKNBCSDFN-REZTVBANSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.34, ALogP 2.11, HBA 4, HBD 2, PSA 80.62, QED 0.33
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIKey: SIIYIFFQXBUHDX-MHWRWJLKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 239.28, ALogP 2.03, HBA 3, HBD 2, PSA 67.48, QED 0.49
Compound (SMILES): CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: BGTBWWSYVHHJNU-CIAFOILYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.41, ALogP 1.86, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: HJUUUGDRRUIJBR-CPNJWEJPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.43, ALogP 3.42, HBA 3, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nnc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n12
InChIKey: PLLRUVZPXMMGJS-ATVHPVEESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 362.46, ALogP 2.74, HBA 6, HBD 0, PSA 50.5, QED 0.56
Compound (SMILES): Cc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1
InChIKey: NZCGKUQFRUXAGS-LICLKQGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.35, ALogP 4.14, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/O
InChIKey: SZQSNXQHMPOTLI-IZZDOVSWSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 199.64, ALogP 2.55, HBA 3, HBD 1, PSA 41.82, QED 0.46
Compound (SMILES): CN1CCN(/C=N/c2nc3ccccc3nc2N2CCCC2)CC1
InChIKey: ZERTYQHUJSLEBI-XMHGGMMESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 2.14, HBA 5, HBD 0, PSA 47.86, QED 0.64
Compound (SMILES): N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1
InChIKey: SMRMBHUPPVUBPK-ULJHMMPZSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.81, ALogP 3.67, HBA 4, HBD 2, PSA 76.86, QED 0.41
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)[nH]n1
InChIKey: UFLDJWQXONMZOY-VCHYOVAHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.32, ALogP 2.29, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1
InChIKey: VHCWRPWRDICZKI-NVNXTCNLSA-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 268.74, ALogP 4.38, HBA 3, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: PURCLPLAJBDPSN-QGOAFFKASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.35, ALogP 2.15, HBA 6, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIKey: NCJPBPLNYBLBPD-NBVRZTHBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.44, ALogP 2.98, HBA 10, HBD 1, PSA 113.11, QED 0.53
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OCc2c(Cl)cccc2Cl)o1
InChIKey: MDENLERQLJBEOG-ZVBGSRNCSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.28, ALogP 5.65, HBA 6, HBD 0, PSA 61.03, QED 0.3
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIKey: KFACDPBZBWTWMN-ZZIIXHQDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 522.43, ALogP 6.89, HBA 6, HBD 1, PSA 76.71, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3cccc(OC)c3)C(C(=O)OCC)C(O)=C2C1c1ccccn1
InChIKey: JZICRFZHZSUXKS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.56, ALogP 4.64, HBA 8, HBD 1, PSA 107.31, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C1\CCCc2ccccc21
InChIKey: OBSUPJMGPAENLL-HEHNFIMWSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.83, ALogP 3.88, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)NC1CCCCC1
InChIKey: ZNPCHCXNLMVGCU-UVZCHINQSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.36, ALogP 3.32, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Cc1ccnc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)c1
InChIKey: OYPNGOUOGCXDNR-SRZZPIQSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.37, ALogP 4.47, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: AROOAZVHDKORCX-RAWMCFOBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.3, ALogP 4.23, HBA 4, HBD 2, PSA 83.7, QED 0.35
Compound (SMILES): CC(=O)Nc1cc(Cl)c(/N=C/c2ccc(O)cc2O)cc1Cl
InChIKey: NBIAVKTYKGNWND-CNHKJKLMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.18, ALogP 4.11, HBA 4, HBD 3, PSA 81.92, QED 0.74
Compound (SMILES): N#Cc1ccc(CO/N=C/c2ccccc2)cc1
InChIKey: IGMHUEZBYRTJAB-GZTJUZNOSA-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 236.27, ALogP 3.11, HBA 3, HBD 0, PSA 45.38, QED 0.6
Compound (SMILES): O/N=C1/CCc2nonc2/C1=N/O
InChIKey: PRTJFTGODFUJKR-KJQZNICHSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.14, ALogP 0.02, HBA 7, HBD 2, PSA 104.1, QED 0.43
Compound (SMILES): CN(C)/N=C/c1c(O)ccc2ccccc12
InChIKey: OVCCZKXWKGCVJO-NTEUORMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 214.27, ALogP 2.44, HBA 3, HBD 1, PSA 35.83, QED 0.62
Compound (SMILES): CCCCC/C(=N\O)c1c[nH]c2ccccc12
InChIKey: VPLAUPXLCAYMRE-JQIJEIRASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 230.31, ALogP 3.93, HBA 2, HBD 2, PSA 48.38, QED 0.35
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIKey: LRAQUOUTPLKULV-VCHYOVAHSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.34, ALogP 2.86, HBA 6, HBD 2, PSA 89.38, QED 0.6
Compound (SMILES): O=C(c1cccc2c1-c1ccccc1/C2=N/O)N1CCCCC1
InChIKey: MBWOTAXKUVDVNQ-ZZEZOPTASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 306.37, ALogP 3.52, HBA 3, HBD 1, PSA 52.9, QED 0.55
Compound (SMILES): CC(/C=C(\O)c1ccc(C)o1)=N\c1ccc2c(c1)OCO2
InChIKey: CJWGSJRYWDXDEI-RJXMQGAQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 285.3, ALogP 4.01, HBA 5, HBD 1, PSA 64.19, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Oc2oc(-c3ccco3)nc2/C=N/c2ccccc2)cc1
InChIKey: CKDPAQMRGIZDGB-OEAKJJBVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.38, ALogP 5.21, HBA 6, HBD 0, PSA 77.83, QED 0.35
Compound (SMILES): O=C1CCCC/C1=N\Nc1ccc(C2CCCCC2)cc1
InChIKey: WVJGWRKHMBUKCJ-LVZFUZTISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 284.4, ALogP 4.65, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: KQTFYBIPVSPILB-GATIEOLUSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.42, ALogP 3.11, HBA 8, HBD 1, PSA 108.34, QED 0.28
Compound (SMILES): CCOC(=O)Cc1csc(N/N=C/c2ccc(Cl)cc2)n1
InChIKey: ZOLVVOAWGVGXDU-LZYBPNLTSA-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.81, ALogP 3.35, HBA 6, HBD 1, PSA 63.58, QED 0.5
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2)cc1CN1CCN(c2ccc(F)cc2)CC1
InChIKey: RUYGSKWSIYJDFW-MTDXEUNCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 446.53, ALogP 3.92, HBA 5, HBD 1, PSA 57.17, QED 0.44
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(Oc2ccccc2)cc1
InChIKey: YEINLMJUZDUWJU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.32, ALogP 4.54, HBA 5, HBD 1, PSA 64.19, QED 0.7
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)/C(O)=C\C2=NC3(CCCC3)Cc3ccccc32)cc1
InChIKey: GWFBGQZILAGMJH-HXJZNRPVSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.53, ALogP 4, HBA 5, HBD 2, PSA 77.29, QED 0.33
Compound (SMILES): O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccc2c(c1)OCO2
InChIKey: VRVJCKHTHVSUIN-UFFVCSGVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.36, ALogP 2.98, HBA 4, HBD 2, PSA 75.71, QED 0.56
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C
InChIKey: WDKMRWHYOASBJV-DARPEHSRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.54, ALogP 5.08, HBA 5, HBD 1, PSA 62.13, QED 0.71
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccccc2)nc1-c1ccc(C)cc1
InChIKey: BJQNNCGQNJWQMZ-UDWIEESQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.45, ALogP 4.52, HBA 5, HBD 2, PSA 66.38, QED 0.52
Compound (SMILES): O=C1CN(Cc2ccccc2)/C(=N\Cc2ccco2)S1
InChIKey: RKDCAMBUTXTWEP-FOCLMDBBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 2.91, HBA 4, HBD 0, PSA 45.81, QED 0.87
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2cc(C)cc(C)c2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: URGOGHDWQNZVFF-CVKSISIWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.56, ALogP 3.92, HBA 7, HBD 1, PSA 103.29, QED 0.28
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccco1
InChIKey: PGMUYVZMPKMYNI-HYARGMPZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.39, ALogP 3.9, HBA 5, HBD 1, PSA 72.42, QED 0.44
Compound (SMILES): CC(/C=N\NC(=O)c1cc(C)oc1C)=C\c1ccccc1
InChIKey: PLRWPXYXIJQSFV-WIKNKFEFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.34, ALogP 3.72, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CC(=O)Nc1sc(N/N=C/c2ccc(C)cc2)nc1-c1ccc(C)cc1
InChIKey: MHEOVJXBVWPLCR-CIAFOILYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.47, ALogP 4.83, HBA 5, HBD 2, PSA 66.38, QED 0.5
Compound (SMILES): Cn1ccs/c1=N\C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WESIUTCJOGQJMV-WJDWOHSUSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 302.28, ALogP 2.73, HBA 4, HBD 0, PSA 43.59, QED 0.86
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1
InChIKey: TVQDTDRDHPFHTJ-FLFQWRMESA-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 422.51, ALogP 4.29, HBA 5, HBD 1, PSA 76.99, QED 0.6
Compound (SMILES): COc1ccc(COC(=O)N/N=C(\C)CC(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: VDBJRFMNGPOAJV-JJIBRWJFSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.48, ALogP 4.25, HBA 5, HBD 2, PSA 89.02, QED 0.54
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2nnc(O)nc2O)cc1
InChIKey: TUPIECYEFGVXES-MKMNVTDBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 29010 nM (pChEMBL 4.539999961853027)
Descriptors: MW 335.35, ALogP 0.53, HBA 9, HBD 3, PSA 129.82, QED 0.4
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3/C2=N/c2ccc(Br)cc2)cc1
InChIKey: NNDMYIUFZWOKBY-FLFQWRMESA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.28, ALogP 5.56, HBA 3, HBD 0, PSA 38.66, QED 0.57
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: IWNVYFWAHAVSDC-LZYBPNLTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.27, ALogP 1.07, HBA 6, HBD 2, PSA 126.84, QED 0.47
Compound (SMILES): COc1cccc(/C(C)=N/N=C(\C)c2cccc(OC)c2)c1
InChIKey: LMCPRWZQDNXFNB-IWGRKNQJSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 296.37, ALogP 3.94, HBA 4, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): C/C(=N\Cc1ccc2c(c1)OCO2)C1=C(O)c2ccccc2C1=O
InChIKey: AETQJEROECNPMJ-RGVLZGJSSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.33, ALogP 3.54, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)COc1ccc(/C=N/n2cnnc2)cc1OC
InChIKey: VPFPADAQJZNALP-LSHDLFTRSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 381.39, ALogP 2.19, HBA 8, HBD 1, PSA 99.86, QED 0.6
Compound (SMILES): CC(/C=N\Nc1n[nH]c2c3cccc(C)c3nc-2n1)=C\c1ccco1
InChIKey: VOEBUYJFBQWIIK-AWRNHSHYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.37, ALogP 3.86, HBA 6, HBD 2, PSA 91.99, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)cc1
InChIKey: FILBHWBTFTVKNN-SCQXFAKPSA-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 331.4, ALogP 2.65, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIKey: ZAMAHQCHRFBZHP-YBFXNURJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.41, ALogP 3.46, HBA 6, HBD 0, PSA 52.3, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)ccc1O
InChIKey: YLEJSVKDJVLGRL-LPYMAVHISA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  39990 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 443.48, ALogP 2.33, HBA 7, HBD 2, PSA 121.44, QED 0.39
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FFXHXZYJONERMP-XAYXJRQQSA-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 471.47, ALogP 2.34, HBA 9, HBD 0, PSA 120.21, QED 0.32
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1
InChIKey: ILALVSRXKAQMFV-YDZHTSKRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.55, ALogP 4.2, HBA 8, HBD 2, PSA 109.47, QED 0.43
Compound (SMILES): COc1ccc(N2Cc3ccc(C(=O)N/N=C\c4ccc(O)cc4O)cc3C2)cc1
InChIKey: FKBYRWMNHTYXSC-MSXFZWOLSA-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 403.44, ALogP 3.39, HBA 6, HBD 3, PSA 94.39, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1c[nH]c2ccccc12
InChIKey: WRVPLVXSLPSSJP-UBKPWBPPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccccc1
InChIKey: WTDSOXDVJNWKHG-ZPHPHTNESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.47, ALogP 1.73, HBA 7, HBD 1, PSA 89.76, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OC)c2)sc(C(C)=O)c1C
InChIKey: XDVQARBLRQNXLH-AWQFTUOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.46, ALogP 3.31, HBA 8, HBD 3, PSA 126.32, QED 0.27
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: LVHBRQWIKFCAFB-BHGWPJFGSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 419.39, ALogP 2.8, HBA 8, HBD 1, PSA 108.34, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(C)s1
InChIKey: AXMQYGPILPWBAQ-XNTDXEJSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.43, ALogP 3.89, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: HFCFVTVAKTVXHZ-QGOAFFKASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MOYSAQTUDFLQGG-CIAFOILYSA-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 348.36, ALogP 3.31, HBA 5, HBD 2, PSA 96.63, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: RQLCJHLQXXBYOD-YCPBAFNGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 498.29, ALogP 3.56, HBA 8, HBD 1, PSA 108.34, QED 0.24
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC2CCCO2)cc1
InChIKey: WMEVSMOTXCGVSV-BZZOAKBMSA-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 439.54, ALogP 3.83, HBA 6, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C(C)C)cc1
InChIKey: CVZAIBUDSGPUEU-PCLIKHOPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.55, ALogP 5.48, HBA 5, HBD 1, PSA 76.35, QED 0.41
Compound (SMILES): COc1cccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: SMJYYMFKZTWLFY-OVVQPSECSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.6, ALogP 3.04, HBA 6, HBD 2, PSA 117.17, QED 0.31