lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(OCC(O)CNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
InChIKey: OLTBMPBSOPFACG-BJMVGYQFSA-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 372.38, ALogP 2.17, HBA 6, HBD 2, PSA 110.93, QED 0.4
Compound (SMILES): CC(NC(=O)c1cccc(F)c1)C(c1cccs1)N1CCN(C)CC1
InChIKey: NBGLPDCBMGWWGU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.49, ALogP 2.99, HBA 4, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): Cc1c(CCO)c(O)n2c(nc3ccccc32)c1C#N
InChIKey: HAVJVVLBXQTNPU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.29, ALogP 1.91, HBA 5, HBD 2, PSA 81.55, QED 0.74
Compound (SMILES): FC(F)Sc1nc(-c2ccccc2)c(-c2ccccc2)n1C(F)F
InChIKey: YKWDGAVULOGBTM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.36, ALogP 5.93, HBA 3, HBD 0, PSA 17.82, QED 0.42
Compound (SMILES): Cc1cc(=O)oc2cc(NC(S)=NCc3cccnc3)ccc12
InChIKey: BXNPDQGOQIWUSR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.39, ALogP 3.39, HBA 4, HBD 2, PSA 67.49, QED 0.34
Compound (SMILES): CN(C)C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: BZWSKWAUZMURMR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.47, ALogP 2.58, HBA 7, HBD 1, PSA 85.69, QED 0.63
Compound (SMILES): COCCCN=C(S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIKey: ODSGMEMXLCTXCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.49, ALogP 2.55, HBA 7, HBD 3, PSA 100.79, QED 0.26
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCCc2ccccc21
InChIKey: VRUKRPGVZMRSGZ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.74, ALogP 3.84, HBA 3, HBD 0, PSA 63.45, QED 0.62
Compound (SMILES): Cc1ccc2cc(NC(=O)c3ccccc3)ccc2n1
InChIKey: QKZUHXFIJRQZHC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.31, ALogP 3.8, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1
InChIKey: YKYHIPLHJFINIQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 330.41, ALogP 2.7, HBA 3, HBD 2, PSA 71.19, QED 0.73
Compound (SMILES): O=C1CCCc2nc(N3CCN(c4ccccc4)CC3)ncc21
InChIKey: ULQJNNBTONKOMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 308.38, ALogP 2.32, HBA 5, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: HQBMSRKSCRUKIE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.93, ALogP 2.51, HBA 5, HBD 0, PSA 76.15, QED 0.66
Compound (SMILES): Cc1nnc(SCC(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: OLTOULVIIOFYIJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.49, ALogP 3.02, HBA 5, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): N#CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: QUNBGVFFWDDQJR-QINSGFPZSA-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 266.34, ALogP 2.97, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)OCc1ccccc1
InChIKey: GAGIRJUQUKDODJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.38, ALogP 1.92, HBA 8, HBD 0, PSA 91.9, QED 0.46
Compound (SMILES): COc1cccc(Oc2c(C)oc3c(CN4CCCC4)c(O)ccc3c2=O)c1
InChIKey: RHGHWEFICNJBNK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 4.2, HBA 6, HBD 1, PSA 72.14, QED 0.71
Compound (SMILES): O=C(NNC(=O)c1cccs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: XYJJHYNEGXBUOK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 2, HBA 5, HBD 2, PSA 95.58, QED 0.78
Compound (SMILES): CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2nc1CC
InChIKey: AHNRKXJEHDLKTF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.39, ALogP 3.74, HBA 5, HBD 1, PSA 73.34, QED 0.78
Compound (SMILES): CCC(C(=O)Nc1nc(C)cs1)c1ccccc1
InChIKey: KTGBVMQPWPDEPZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.36, ALogP 3.58, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: FXPSYSLKOGMHGF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.37, ALogP 3.65, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): CSC(=NC(=O)CSc1nc2ccccc2s1)NS(=O)(=O)c1cccs1
InChIKey: ZNPNIQIPTPJNKZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.62, ALogP 3.67, HBA 8, HBD 1, PSA 88.49, QED 0.37
Compound (SMILES): COC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccccc1
InChIKey: GFVUIPNILAJZEC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 299.33, ALogP 1.91, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1c(Br)cc(C(=O)NCCCN2CCOCC2)c(C)c1C
InChIKey: IQEYCVLYLPZIAO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.3, ALogP 2.83, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCN(C(=O)c1cc2c(O)nc3ccc(C)cc3c2s1)c1cccc(C)c1
InChIKey: HJCOSFUGLYKOMF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.48, ALogP 5.44, HBA 4, HBD 1, PSA 53.43, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c1
InChIKey: SQAZTVFADFUHOA-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): O=C(N(Cc1ccccc1)c1ccccn1)C12CC3CC(CC(C3)C1)C2
InChIKey: LKLFNWAQJYRLDW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.47, ALogP 4.83, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nnc3ccc(SCc4ccc(C(=O)OC)o4)nn23)cc1
InChIKey: CXIGQZZGXDLOAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.46, ALogP 3.86, HBA 9, HBD 0, PSA 91.75, QED 0.33
Compound (SMILES): CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cc(C)n(C)n2)cc1
InChIKey: DSSCCCFIWKPETN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.5, ALogP 1.13, HBA 6, HBD 2, PSA 88.49, QED 0.69
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCc4ccccc43)c(O)nc12
InChIKey: LLQNPEYESAHQLS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 462.56, ALogP 4.83, HBA 7, HBD 1, PSA 79.96, QED 0.4
Compound (SMILES): CC(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1
InChIKey: JPKDQGIHXQOKGQ-XQNSMLJCSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.52, ALogP 5.66, HBA 3, HBD 1, PSA 62.82, QED 0.47
Compound (SMILES): CCOC(=O)/C=C(C)\C=C\c1c[nH]c2ccccc12
InChIKey: ZQHPVJWRNLWQIB-ZLNDROGTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.32, ALogP 3.69, HBA 2, HBD 1, PSA 42.09, QED 0.51
Compound (SMILES): COc1cccc2c(Cl)c(CCCl)c(C)nc12
InChIKey: SMBVDPXPBHJOGJ-UHFFFAOYSA-N
Target: Vacuolar aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P14904
Assay: PUBCHEM_BIOASSAY: Confirmatory Cherry Pick 3 SAR Dose Response Multiplex in TOR pathway GFP-fusion proteins for Saccharomyces cerevisiae, specifically LAP4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1873, AID1908, AID2023, AID2271, AID2621, AID2745, AID2757]
Measurement: EC50  86410 nM (pChEMBL 4.063000202178955)
Descriptors: MW 270.16, ALogP 3.99, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCn1c(C)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: DYEJFKJKGDVCNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.42, ALogP 2.54, HBA 4, HBD 0, PSA 55.2, QED 0.88
Compound (SMILES): O=C(CN(Cc1ccccc1)C(=O)c1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2
InChIKey: QRCVVEZLBALAJZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.49, ALogP 3.15, HBA 6, HBD 1, PSA 86.33, QED 0.58
Compound (SMILES): CNc1ccccc1-c1nc2ccccc2n(C)c1=O
InChIKey: OMIWXYUXARPHEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 265.32, ALogP 2.64, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cccc2cc(/C=C3\N=C(c4ccccc4)OC3=O)c(N3CCOCC3)nc12
InChIKey: MCFDTXJPVWPIPV-HKWRFOASSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.45, ALogP 3.72, HBA 6, HBD 0, PSA 64.02, QED 0.5
Compound (SMILES): CC(C)CCOC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: PPRJPZNDBSKQJT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.46, ALogP 3.55, HBA 7, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)C1CC1
InChIKey: HUQCVXVIHFKLMH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 219.33, ALogP 2.34, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(C(S)=Nc3ccccc3C)CC2)cc1
InChIKey: KHYIBZGVCVTATG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.48, ALogP 4.04, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): CN(C)c1ccc(NC(=NS(=O)(=O)c2cccs2)c2ccccc2)cc1.Cl
InChIKey: FSZDCOBTSAIRBU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.51, ALogP 4.06, HBA 4, HBD 1, PSA 61.77, QED 0.53
Compound (SMILES): Cc1ccc(N=C(S)N(CCCN2CCOCC2)Cc2cccs2)c(C)c1
InChIKey: KPUOAMHZLWLUHJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.62, ALogP 4.51, HBA 4, HBD 1, PSA 28.07, QED 0.42
Compound (SMILES): CC(C)c1nc2n[nH]c(N)c2c2c1CSC(C)(C)C2
InChIKey: NFRZLVDOMKNAJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 276.41, ALogP 3.23, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): O=C(CCn1c(=O)oc2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FSCTUWUIZJRPBJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.4, ALogP 2.47, HBA 5, HBD 0, PSA 58.69, QED 0.71
Compound (SMILES): O=C(O)CNC(=O)c1ccc2c(c1)OCCO2
InChIKey: ZHZKJEDTKSCXFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.21, ALogP 0.27, HBA 4, HBD 2, PSA 84.86, QED 0.79
Compound (SMILES): CCCc1n[nH]c2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2
InChIKey: ZDMLEAZNBITUHE-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.58, ALogP 3.92, HBA 8, HBD 2, PSA 109.31, QED 0.7
Compound (SMILES): CC(Nc1cc(N2CCCC2)ccc1[N+](=O)[O-])c1ccccc1
InChIKey: ZLCCOZORKUJXSJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 4.37, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): COc1cccc(-c2nc(CSCC(=O)N3CCc4ccccc43)c(C)o2)c1
InChIKey: DJGVVDIHEAEURY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.5, ALogP 4.48, HBA 5, HBD 0, PSA 55.57, QED 0.62
Compound (SMILES): O=C(NNC(=O)C1C2CCC(C2)C1C(=O)O)c1ccc(Cl)cc1
InChIKey: ZHLDZBFPGAIYNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.78, ALogP 1.85, HBA 3, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): N#Cc1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: XSEDIJKYOGAYTG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.44, ALogP 4.04, HBA 6, HBD 0, PSA 67.39, QED 0.4
Compound (SMILES): CCC(=O)Nc1ccccc1C(=O)OCC(=O)c1ccc2ccccc2c1
InChIKey: BPZSBANHJMGFOY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.4, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): COc1ccc2oc(C(=O)OCC(=O)c3ccc4c(c3)OCCO4)c(C)c2c1
InChIKey: FNAIHHDARUKRLP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 382.37, ALogP 3.56, HBA 7, HBD 0, PSA 84.2, QED 0.49
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCC3CCCO3)c(C)o2)cc1OC
InChIKey: LJNMRFCBJUGBNS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.5, ALogP 3.2, HBA 7, HBD 1, PSA 82.82, QED 0.68
Compound (SMILES): O=C(NCC1CCCO1)C1CCC(=O)N1Cc1ccc(F)cc1
InChIKey: MZSXYHVLCKRZTC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 320.36, ALogP 1.61, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): COC(=O)c1c(C)[nH]c(C=O)c1-c1ccccc1
InChIKey: XQJKSWQBYJGCDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.26, ALogP 2.59, HBA 3, HBD 1, PSA 59.16, QED 0.67
Compound (SMILES): OCC(Cc1ccccc1)NCc1ccccc1C(F)(F)F
InChIKey: VOXDILDMGONGDK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  8413.3 nM (pChEMBL 5.074999809265137)
Descriptors: MW 309.33, ALogP 3.4, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccco1
InChIKey: KKPGANILSLDBNG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.91, ALogP 4.43, HBA 7, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): COc1ccc(Oc2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1
InChIKey: ZGTMHIRULLSPEI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.39, ALogP 3.67, HBA 6, HBD 1, PSA 72.14, QED 0.75
Compound (SMILES): CC(C)N(CCO)C(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: GYNRRXNNSHEZLL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.44, ALogP 2.41, HBA 5, HBD 1, PSA 79.46, QED 0.72
Compound (SMILES): O=C(O)CSc1cnc2ccccc2n1
InChIKey: ZBWZEFLYRWANSY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.25, ALogP 1.81, HBA 4, HBD 1, PSA 63.08, QED 0.8
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCCCCC2)n1-c1ccc(F)cc1
InChIKey: ANGYDAIXSOODOQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.55, ALogP 3.83, HBA 6, HBD 0, PSA 55.95, QED 0.56
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1ccc2ccccc2n1
InChIKey: ZDVLWNGDRUIEGR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.36, ALogP 3.8, HBA 5, HBD 0, PSA 65.49, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2c(C)c(C)cc(C)c2C)no1
InChIKey: NAEFQDQRGIJJFU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): Cc1cnc(C(=O)NCCc2ccc(Cl)cc2)cn1
InChIKey: CWMGZVVFIHHPAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.74, ALogP 2.41, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): CO.COC(=O)c1cccc(C(=O)Nc2cnc3ccccc3c2)n1
InChIKey: PXNIURDPCADZNO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.31, ALogP 2.67, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1
InChIKey: OVSOETRLOJVRJF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.41, ALogP 3.1, HBA 7, HBD 0, PSA 65.19, QED 0.73
Compound (SMILES): O=C(CNC(=S)NC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: XVXUUSXNMQVMOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 2.31, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl
InChIKey: DTKFQUXZRDLHEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.4, ALogP 2.66, HBA 6, HBD 2, PSA 80.93, QED 0.72
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)s1
InChIKey: MVYKXJXFTFFIJF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4882 nM (pChEMBL 5.309999942779541)
Descriptors: MW 301.82, ALogP 3.82, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CC12CCC(C(=O)Nc3nc4ccccc4s3)(OC1=O)C2(C)C
InChIKey: JZKNYXHROQGJFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.41, ALogP 3.36, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc2c(c1)cc(C)n2C
InChIKey: ILBZPQNSCUGKIV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.87, ALogP 5.03, HBA 4, HBD 1, PSA 60.06, QED 0.53
Compound (SMILES): COCc1nc2ccccc2n1Cc1ccccc1Br
InChIKey: QQEWUUJJIMBHKZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.21, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: MCLOYOSWGFFAEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 555.67, ALogP 3.66, HBA 7, HBD 3, PSA 132.06, QED 0.36
Compound (SMILES): CC(C)c1ccc(NC(=O)c2cc(S(=O)(=O)NCC3COc4ccccc4O3)ccc2F)cc1
InChIKey: YATRVKZTZVXNBP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 484.55, ALogP 4.32, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): O=C(O)/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: RPBVHEVTQXVWDL-KHPPLWFESA-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 330.34, ALogP 4.38, HBA 4, HBD 1, PSA 68.26, QED 0.56
Compound (SMILES): CCCOc1ccc2ccccc2c1/C=C1\SC(=O)NC1=O
InChIKey: WIWDZNZJLUFUSQ-GDNBJRDFSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.38, ALogP 3.95, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(N2CC(C(=O)NCc3cccs3)CC2=O)cc1C
InChIKey: KDMIHIOGXWKPGX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.44, ALogP 3.03, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)Nc3ccc(C)cc3)nc2c1
InChIKey: BXZYASICKCPIKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.59, ALogP 2.55, HBA 9, HBD 1, PSA 102.76, QED 0.29
Compound (SMILES): C/C=C/c1ccc(OCCOc2cc(C=O)ccc2OC)c(OC)c1
InChIKey: XLPBKHVUZAVGFN-SNAWJCMRSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.39, ALogP 4.01, HBA 5, HBD 0, PSA 53.99, QED 0.51
Compound (SMILES): Cc1occc1C(=O)NCc1ccco1
InChIKey: ZSEHNDARAQYZIE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.21, ALogP 2.11, HBA 3, HBD 1, PSA 55.38, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc3ccc(C)nc23)c(Br)c1
InChIKey: OMZXTUGRXCZEJB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.26, ALogP 4.63, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(C)c(C)c2)c1
InChIKey: YRKBCJMVPMXTSU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.46, ALogP 3.97, HBA 7, HBD 0, PSA 79.65, QED 0.48
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)cc2CC[N+](C)(C)C)cc1OC.[I-]
InChIKey: SPADNTNJGGDULQ-DQMXGCRQSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.51, ALogP 4.14, HBA 4, HBD 0, PSA 36.92, QED 0.48
Compound (SMILES): O=C(NC1CC1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: NDEVEIROIGGOBW-VLIAUNLRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.5, ALogP 3.68, HBA 5, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)n1
InChIKey: UEFUPYOVOXSLHF-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 388.49, ALogP 2.63, HBA 6, HBD 2, PSA 95.42, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIKey: SLTBEPOCFVQUKS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.41, ALogP 2.01, HBA 6, HBD 1, PSA 102.16, QED 0.72
Compound (SMILES): O=C(Nc1nnc(N2CCCCCC2)s1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: ZJJNUJOOFJRUAR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.35, ALogP 4.59, HBA 7, HBD 1, PSA 84.15, QED 0.63
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccncc1)c1cc2ccccc2o1
InChIKey: VQMNUKHZIMLCII-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.49, ALogP 3.13, HBA 7, HBD 1, PSA 96.11, QED 0.56
Compound (SMILES): N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1
InChIKey: IQDINESGSGSYHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.33, ALogP 4.01, HBA 4, HBD 1, PSA 61.85, QED 0.77
Compound (SMILES): c1ccc(-c2cc(N3CCCCC3)ncn2)cc1
InChIKey: QGUXPHKMOOSURQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 239.32, ALogP 3.13, HBA 3, HBD 0, PSA 29.02, QED 0.81