lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: UHSXPEINLXWKFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 3.6, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CC(C)n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QBTQPSOKXNMUJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.47, ALogP 0.57, HBA 9, HBD 0, PSA 98.51, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)c2cccc(OC)c2OC)c1
InChIKey: DUVGKTVJXYYDBQ-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 287.32, ALogP 2.96, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): Cc1csc(NC(=O)CSc2nnnn2C)n1
InChIKey: FHXXLLQSYVXBIR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.34, ALogP 0.71, HBA 8, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3O)[nH]n2)cc1Cl
InChIKey: CGQAGJCBCMOFMQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 327.77, ALogP 4, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): Fc1ccccc1N=C(S)NCCc1cccc(Cl)c1
InChIKey: VIEDMYRXVPDJGL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.81, ALogP 4.23, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)NC1CCCCC1
InChIKey: IHRRYJGZUDEXAX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 379.53, ALogP 1.99, HBA 4, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): O=C(CNc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(F)(F)F)Nc1ccc(SC(F)F)cc1
InChIKey: DABDHNMVGZNITF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 539.55, ALogP 4.78, HBA 6, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Nc1c(NCCN2CCOCC2)c2ccccc2oc1=O
InChIKey: VXAJUCDXRCEZBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.34, ALogP 1.12, HBA 6, HBD 2, PSA 80.73, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C
InChIKey: KWDSLMDPNAKHHS-IBGZPJMESA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 10523.09 nM (pChEMBL 4.980000019073486)
Descriptors: MW 529.64, ALogP 3.47, HBA 7, HBD 4, PSA 151.51, QED 0.26
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br
InChIKey: UGDBBQKBNABSRQ-XNTDXEJSSA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.23, ALogP 4.26, HBA 3, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSCC(=O)O)c1
InChIKey: WCTKFHQUCXHEKP-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 313.38, ALogP 2.24, HBA 5, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: PQPVJCNUOHOMAL-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 519.96, ALogP 3.12, HBA 8, HBD 1, PSA 128.04, QED 0.47
Compound (SMILES): CCOc1ccc(NC2=NC(=O)/C(=C/C(=O)OC)S2)cc1
InChIKey: QOIXWKKWHNDLIW-FLIBITNWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 2.18, HBA 6, HBD 1, PSA 76.99, QED 0.68
Compound (SMILES): CCCCn1cnc2cc(NCc3ccncc3)ccc21
InChIKey: ZOTYJDGTMGAPFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.38, ALogP 3.84, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): Cc1ccc(C(NC(=O)N2CCCC2)C(Cl)Cl)cc1F
InChIKey: YZGZHUPGLAVMTE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.21, ALogP 3.78, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC#CC(=O)NC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: YQNDNHKEHPHOLZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.39, ALogP 1.76, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)CN(Cc2ccc(C)cc2)C(=O)c2csnn2)cc1
InChIKey: FVHDRTOSFQFQRY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 410.5, ALogP 2.81, HBA 6, HBD 1, PSA 84.42, QED 0.62
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
InChIKey: GOOBXUMXIASHCD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.54, ALogP 1.29, HBA 9, HBD 1, PSA 109.76, QED 0.45
Compound (SMILES): CCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O
InChIKey: MCUUPBUDSNANFJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.44, ALogP 2.82, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): O=C(NNC(=O)c1sccc1-n1cccc1)Nc1ccccc1
InChIKey: JISDYWGAPJETSY-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 326.38, ALogP 3.01, HBA 4, HBD 3, PSA 75.16, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)o2)cc1
InChIKey: VHGSPYQCEZTKLU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.61, ALogP 5.58, HBA 7, HBD 1, PSA 91.81, QED 0.51
Compound (SMILES): O=C(CSc1cccc(C(F)(F)F)c1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: PIGQECVWFOHDKL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.5, ALogP 3.33, HBA 4, HBD 0, PSA 57.69, QED 0.66
Compound (SMILES): N#C/C(=C\c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YGWZPRNPUZGOKV-CSKARUKUSA-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 317.33, ALogP 1.47, HBA 5, HBD 2, PSA 126.19, QED 0.65
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)s1
InChIKey: RJMBXIYCJMDWFM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 437.55, ALogP 3.53, HBA 9, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)Nc2nccs2)cc1OC
InChIKey: MFKIXKRMNXRYEN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.33, ALogP 2.34, HBA 5, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CCOC(=O)C(=NCC1CCCO1)NNc1ccccc1Cl
InChIKey: SFMPLSNCCXLXBZ-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 325.8, ALogP 2.4, HBA 5, HBD 2, PSA 71.95, QED 0.38
Compound (SMILES): Cc1ccc(N=C2C(=O)Nc3c(C)cccc32)cc1
InChIKey: LILYYYSAGRRUOV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 250.3, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cn1cccc1/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: IBOYKJZQXPCKJL-YVMONPNESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.35, ALogP 1.31, HBA 5, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CCOC(=O)CSC(C)C(=O)Nc1nnc(C(C)C)s1
InChIKey: HFVKLENADNTXAH-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 = 37690 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.44, ALogP 2.28, HBA 7, HBD 1, PSA 81.18, QED 0.78
Compound (SMILES): Cl.Nc1nc2ccccc2n1C(=O)c1cccs1
InChIKey: NHNANVSHGPPBBG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.29, ALogP 2.37, HBA 5, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): COCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2C1c1ccc(O)c(OC)c1
InChIKey: RXLMGEVNTZDDNP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 437.5, ALogP 3.7, HBA 6, HBD 3, PSA 107.91, QED 0.49
Compound (SMILES): Cl.NCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: BODAFBOWAHRMDD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): O=C(O)C(=O)O.OC(CNC1CCCc2ccccc21)COc1ccc2ccccc2c1
InChIKey: ZFZKFPQSFSGUGT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 347.46, ALogP 4.25, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): FC(F)(F)c1cccc(-n2nnnc2C2(N3CCOCC3)CCCCC2)c1
InChIKey: MCRKXWIDGORZBM-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 381.4, ALogP 3.17, HBA 6, HBD 0, PSA 56.07, QED 0.82
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NN=C(S)NC1CCCCC1
InChIKey: SIJSNQPTOYRNHF-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.86, ALogP 3.2, HBA 3, HBD 3, PSA 62.72, QED 0.34
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cccc1C(=O)O
InChIKey: JOBRNKYEAMPRFX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.41, ALogP 2.72, HBA 5, HBD 2, PSA 113.01, QED 0.74
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1ccccc1C(=O)c1ccccc1
InChIKey: XZFUVPWLGHJHLY-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.46, ALogP 2.65, HBA 6, HBD 0, PSA 97.13, QED 0.43
Compound (SMILES): CCC(C)NC(=O)COC(=O)c1ccc(Cl)cc1O
InChIKey: PMGDXJYMLQJHPE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.73, ALogP 2.12, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: KGBGEZSIRGTCGA-KRWDZBQOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 467.55, ALogP 2.73, HBA 7, HBD 2, PSA 97.72, QED 0.55
Compound (SMILES): Cc1ccc2c[nH]nc2c1NC(=S)NC(=O)c1ccccc1
InChIKey: IBZCFZMOXJMNFJ-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.38, ALogP 3, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey: NOJMTMIRQRDZMT-NEKRQHSLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 654.61, ALogP 3.19, HBA 6, HBD 3, PSA 118.21, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCOCC2)nc1-c1ccccc1
InChIKey: QAZAUHUQNOQNDX-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 337.38, ALogP 2.63, HBA 6, HBD 0, PSA 75.45, QED 0.8
Compound (SMILES): Cl.OC(COc1ccc(OCC(O)CN2CCCCCC2)cc1)CN1CCCCCC1
InChIKey: VMHWMLSVEVUCHT-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 420.59, ALogP 2.92, HBA 6, HBD 2, PSA 65.4, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1C
InChIKey: YFDNKXAKRAVXCS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of FLAG-tagged TNAP (unknown origin) expressed in African green monkey COS1 cells after 30 mins by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.43, ALogP 2.46, HBA 6, HBD 3, PSA 121.53, QED 0.6
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCCN1CCOCC1
InChIKey: YVNNWBDUJDYFQM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 324.42, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CN1CCCC(OC(=O)c2cc(Cl)cc(Cl)c2)C1.Cl
InChIKey: AUHDDBRPSVLLTA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  188 nM (pChEMBL 6.72599983215332)
Descriptors: MW 288.17, ALogP 3.24, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Cc1cc(N2C(=O)NC(=O)CC2C)c(C)cc1C(C)C
InChIKey: VZMBXNPGVCXCFI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 274.36, ALogP 3.26, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): COCCCNc1nc2c(-c3ccc(Cl)cc3)nnn2c2ccccc12
InChIKey: HAPYPZUZLBRJOD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.84, ALogP 4.05, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ncc(C(F)(F)F)cc3Cl)C2=O)cc(OC)c1OC
InChIKey: VIMOVYKCVLCLBD-NSIKDUERSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 505.93, ALogP 5.01, HBA 8, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): O=C(NCc1cccnc1)C1CCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: BWNDIYMRNKZDQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.44, ALogP 2.08, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): CCOC(=O)CSc1nnc(CNc2cccc(Cl)c2)n1-c1ccccc1
InChIKey: VUWHTICHQFTICB-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 402.91, ALogP 4.19, HBA 7, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCc1ccc(/C=C(/C#N)C(N)=S)s1
InChIKey: LBSBSALAZSKZBQ-ALCCZGGFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.34, ALogP 2.5, HBA 3, HBD 1, PSA 49.81, QED 0.49
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)cc2O)cc1
InChIKey: AOGQBLZVZHYMHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.35, ALogP 4.23, HBA 4, HBD 3, PSA 78.37, QED 0.66
Compound (SMILES): COc1c2ccccc2c(OC)c2ccccc12
InChIKey: JWJMBKSFTTXMLL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.29, ALogP 4.01, HBA 2, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): CCCNC(=O)CSc1nnc(O)n1CCc1ccccc1
InChIKey: WEAVYZYWIOEREK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.42, ALogP 1.84, HBA 6, HBD 2, PSA 80.04, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2ccccc2)cc1OC
InChIKey: VYPDBXKQZCKGME-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.5, ALogP 4.33, HBA 5, HBD 1, PSA 65.38, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC3CCCC(C2)N3C(S)=NCc2ccco2)cc1
InChIKey: IFIFDWURKOWFMK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.54, ALogP 4.19, HBA 3, HBD 2, PSA 57.84, QED 0.46
Compound (SMILES): CCOC(=O)c1csc(COc2ccccc2Cl)n1
InChIKey: IOTLOUSUXAJYDX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.76, ALogP 3.55, HBA 5, HBD 0, PSA 48.42, QED 0.79
Compound (SMILES): Fc1ccc(COc2ccc(-c3nnco3)cc2)c(Cl)c1
InChIKey: SMSCNFBJTSOONO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 304.71, ALogP 4.11, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCC1
InChIKey: YXESZWPCZZYGIK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.25, ALogP 4.22, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): O=C(CC1NCCc2ccccc21)Nc1ccccc1
InChIKey: YGRJNYNWWZJPEO-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 266.34, ALogP 2.9, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CC(=O)Nc1cc2c(cc1C(C)=O)OCCO2
InChIKey: VVZPWIBZIOPBLT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 235.24, ALogP 1.62, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(F)cc1
InChIKey: DHXHVNJAKSCNJD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.28, ALogP 1.93, HBA 3, HBD 3, PSA 97.35, QED 0.78
Compound (SMILES): COc1cccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)c1
InChIKey: OIZURKGXNDORTP-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.36, ALogP 2.06, HBA 7, HBD 2, PSA 101.57, QED 0.75
Compound (SMILES): CC(C)Sc1nnc([C@H](C)NC(=O)OC(C)(C)C)o1
InChIKey: XHFHVHFEXBHMOE-QMMMGPOBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.39, ALogP 3.16, HBA 6, HBD 1, PSA 77.25, QED 0.86
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccncc3)n2C)cc1
InChIKey: FXWKAFIGSQWJBR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 296.4, ALogP 3.48, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(=O)N1
InChIKey: MOCCDYJPNJYYNS-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 293.19, ALogP -0.57, HBA 8, HBD 4, PSA 163.03, QED 0.33
Compound (SMILES): COc1ccc(C2CC(=O)N3CN(c4ccc(C)c(Cl)c4)CSC3=C2C#N)cc1OC
InChIKey: PCNJDSLBOCZXGV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.97, ALogP 4.89, HBA 6, HBD 0, PSA 65.8, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1C
InChIKey: IGEMPSKFBRPKKI-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 66820 nM (pChEMBL 4.170000076293945)
Descriptors: MW 427.46, ALogP 4.07, HBA 5, HBD 0, PSA 80.75, QED 0.34
Compound (SMILES): Fc1ccc(OCc2nn[nH]n2)c(F)c1
InChIKey: LULOBQGTSJYLJI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 212.16, ALogP 1.06, HBA 4, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): Nc1nc(-c2cccs2)c(CC(=O)O)s1
InChIKey: DSGCQCIYLMWRBL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.31, ALogP 2.08, HBA 5, HBD 2, PSA 76.21, QED 0.86
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: RRRAIRGUJZUOOW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.36, ALogP 5.03, HBA 5, HBD 0, PSA 82.33, QED 0.22
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)n2)c1
InChIKey: HLWACJVZBZVSOH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.47, ALogP 2.47, HBA 8, HBD 2, PSA 115.31, QED 0.48
Compound (SMILES): COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1
InChIKey: VMNVVTQMPPJTRF-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 374.51, ALogP 3.47, HBA 6, HBD 0, PSA 60.25, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc3nsnc3c2)cc1
InChIKey: YCEOUTUJJXSJHY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.37, ALogP 3.73, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NCc1ccc(F)cc1Cl
InChIKey: VIVCWDIDBBAUIA-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 421.77, ALogP 2.59, HBA 8, HBD 1, PSA 118.39, QED 0.29
Compound (SMILES): COc1cc2c(c(OC)c1OC)CCc1cnoc1-2
InChIKey: HEHIIWLITYVBJC-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 261.28, ALogP 2.47, HBA 5, HBD 0, PSA 53.72, QED 0.85
Compound (SMILES): C=CCn1c(C(CC)CC)nc2ccccc21
InChIKey: RULRBRJNTKCLLS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 228.34, ALogP 4.13, HBA 2, HBD 0, PSA 17.82, QED 0.7
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1ccccc1F)N1C(=O)CCCC1=O
InChIKey: NBKWUPQPUAEIKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.8, ALogP 3.58, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1ccc(-c2nc(CN3CCCCC3c3nccn3C)c(C)o2)c(C)c1C
InChIKey: BVTCELZGBMCJOG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.52, ALogP 4.74, HBA 6, HBD 0, PSA 56.32, QED 0.63
Compound (SMILES): O=C(OCC(=O)N1CCCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
InChIKey: XYHFRIWXLOMFMC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.94, ALogP 2.68, HBA 5, HBD 0, PSA 83.99, QED 0.67
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCc3cccs3)sc2c2ccccc21
InChIKey: VRQPWYSWGUEMGT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 4.23, HBA 5, HBD 1, PSA 51.1, QED 0.59
Compound (SMILES): C=CCOc1cccc(/C=C/c2nc(O)c3ccccc3n2)c1
InChIKey: HESDAJYAHONPSE-ZHACJKMWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 4.07, HBA 4, HBD 1, PSA 55.24, QED 0.72
Compound (SMILES): CSc1cnc2c(N)nc(N(C)C)nc2n1
InChIKey: VKRHHMVXOHENHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 236.3, ALogP 0.79, HBA 7, HBD 1, PSA 80.82, QED 0.77
Compound (SMILES): C=CCN(CC=C)C(=O)COC(=O)c1[nH]nc2ccccc12
InChIKey: KAKDSBUTPNACCI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.33, ALogP 1.92, HBA 4, HBD 1, PSA 75.29, QED 0.63
Compound (SMILES): CC(Cc1cccs1)NC(=O)c1cccc(Cl)c1
InChIKey: DFHDOCAKFAMCND-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 279.79, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.91