lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: ALWBRYDGAZRAFB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 491.57, ALogP 4.06, HBA 7, HBD 0, PSA 101.58, QED 0.31
Compound (SMILES): Cc1c(C=C2C(=O)NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: NKPQANDNJFQHDW-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 326.31, ALogP 0.23, HBA 6, HBD 2, PSA 102.2, QED 0.61
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: GQNYZHDHGKREPM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.9, ALogP 3.29, HBA 5, HBD 0, PSA 70.83, QED 0.66
Compound (SMILES): Cn1c(SCc2nc3ccccc3n2CCO)nc2ccccc21
InChIKey: TYIZTPRBQRRYGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.44, ALogP 3.21, HBA 6, HBD 1, PSA 55.87, QED 0.57
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1
InChIKey: HPYCUIOLBAYWFR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.53, ALogP 4.39, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CCC(=O)NC(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: UBXNKZMEILMCBI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.84, ALogP 4.52, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nnnn2-c2ccc(C)cc2)c(C(=O)OCC)c1C
InChIKey: GUBQKYVXGJJVGT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 489.58, ALogP 3.42, HBA 11, HBD 1, PSA 125.3, QED 0.36
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1C2C=CC3(CN(Cc4cccnc4)C(=O)C13)O2
InChIKey: IWHAHSURAGHBBL-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 409.87, ALogP 2.33, HBA 4, HBD 1, PSA 71.53, QED 0.77
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1-c1csc(C)c1C
InChIKey: INFUDCDYHPXJEN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.44, ALogP 4.21, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCCCCC4)ccc23)cc1
InChIKey: IDPKKJVFJIIWRU-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 403.55, ALogP 5.98, HBA 4, HBD 1, PSA 46.4, QED 0.43
Compound (SMILES): Cc1cc(SCC(=O)NCC2CCCO2)nc2ccccc12
InChIKey: RXOWKPMKISYJCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 2.93, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCC(C)(C)NC(=O)C1CCN(c2nc(C)cc(C)n2)CC1
InChIKey: XZKAKJJNLHHQRS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.44, ALogP 2.61, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)Nc1ccccc1N1CCOCC1
InChIKey: DKNMBTSFOYEXLE-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 465.34, ALogP 2.31, HBA 5, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C(=O)Nc3cccc(C)c3)c2)c1
InChIKey: XYBXAOUCNUGBDF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(NC1CC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIKey: OIUDYFKPVUVMDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.74, ALogP 3.36, HBA 4, HBD 1, PSA 72.24, QED 0.7
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3cccnc3)n2-c2ccccc2)c(C)n1CC1CCCO1
InChIKey: ZTLBKPYEYUUKGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 473.6, ALogP 4.9, HBA 8, HBD 0, PSA 74.83, QED 0.27
Compound (SMILES): O=C(NC1CC(=O)N(c2cccc(F)c2)C1)c1cccs1
InChIKey: SQBRHVVCMZRACG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 2.42, HBA 3, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): N#Cc1ccc(Oc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NTOJLYIHNVNJRY-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 368.4, ALogP 1.21, HBA 9, HBD 0, PSA 96.63, QED 0.79
Compound (SMILES): COc1ccccc1N(CC(O)Cn1ccnc1C)S(=O)(=O)c1ccc(C)cc1.Cl
InChIKey: IFGRHSGDFKFVFC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.52, ALogP 2.76, HBA 6, HBD 1, PSA 84.66, QED 0.61
Compound (SMILES): O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ncccc2O)c1
InChIKey: FLABFCNMFQEZJQ-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 453.52, ALogP 2.85, HBA 7, HBD 3, PSA 123.99, QED 0.64
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIKey: OIEYNCYNLHFQPF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 529.02, ALogP 6.31, HBA 5, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccc(C)c2)cc1S(=O)(=O)Nc1ccccc1OC
InChIKey: QKKGVWMHGYYGNX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.59, ALogP 4.9, HBA 5, HBD 2, PSA 87.74, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cnccn1
InChIKey: UUKGDFFDCNHPFT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 263.68, ALogP 2.39, HBA 4, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): Cc1ccc(-c2cn3c(n2)SCC3)cc1
InChIKey: GKXNHSYDHUBQMW-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 216.31, ALogP 2.96, HBA 3, HBD 0, PSA 17.82, QED 0.73
Compound (SMILES): COc1ccc(CC(=O)NC(C)c2nnc(SCCOc3ccc(OC)cc3)n2C)cc1
InChIKey: QDJVFHBYTWCAGR-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 24170 nM (pChEMBL 4.619999885559082)
Descriptors: MW 456.57, ALogP 3.42, HBA 8, HBD 1, PSA 87.5, QED 0.35
Compound (SMILES): CC(=O)N1CCC2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
InChIKey: XDEKQHNKVKOWFG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.41, ALogP 4.95, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): Cc1ccc(C(C)C)cc1OCCn1cncn1
InChIKey: FJJUVHWZGFWIRJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 245.33, ALogP 2.79, HBA 4, HBD 0, PSA 39.94, QED 0.81
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: XVXVUZIONWAVTF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 252.27, ALogP 3.02, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): COc1cccc(N=Nc2ccc3ccccc3c2O)c1
InChIKey: NYYNVKONGLWQQD-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 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)NC(C)c2ccccc2)s1
InChIKey: DASITOZMSOLMFJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 39570 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.44, ALogP 2.21, HBA 5, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C(C)Oc2ccccc2F)cc1S(=O)(=O)N1CCOCC1
InChIKey: UPLFSOZJUPQGIX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 465.5, ALogP 1.38, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)NC1CS(=O)(=O)CC1O
InChIKey: OJCUILNGXCCKAX-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71485 nM (pChEMBL 4.145999908447266)
Descriptors: MW 270.31, ALogP -0.03, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): CNC(=O)NC(=O)CN1C(=O)NC2(CCOc3ccccc32)C1=O
InChIKey: VUUFPQDIDGERFA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.32, ALogP -0.33, HBA 5, HBD 3, PSA 116.84, QED 0.64
Compound (SMILES): Oc1ccnc2cccc(Cc3ccccc3)c12
InChIKey: KXJJLEHHIIAZNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 235.29, ALogP 3.53, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CC(C)(C)C(=O)NC(Sc1ccccc1)C(Cl)(Cl)Cl
InChIKey: XWCXOUXWTBTXFG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.7, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)c1
InChIKey: HDGKYVTZJHZWQV-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 442.47, ALogP 2.21, HBA 8, HBD 1, PSA 101.68, QED 0.62
Compound (SMILES): CCN=C(S)Nc1cccc(NC(=O)c2ccccc2O)c1
InChIKey: LQJWEDDWWRQTQX-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 315.4, ALogP 3.36, HBA 3, HBD 4, PSA 73.72, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1
InChIKey: SRHQSCSDNSJPTA-MDZDMXLPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.82, ALogP 3.61, HBA 4, HBD 0, PSA 66.69, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(-c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIKey: MRBXVLFQBKNLCV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.42, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.59
Compound (SMILES): CCN1CCN(C2=C(Cl)C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)CC1
InChIKey: XNLCISMHHOSRBF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 621, 432 ]
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 364.79, ALogP 1.56, HBA 6, HBD 0, PSA 87, QED 0.46
Compound (SMILES): COC(=O)c1sc(NC(=O)c2c(C)noc2C)nc1C
InChIKey: MLNZWDCRBZJFFG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 30570 nM (pChEMBL 4.510000228881836)
Descriptors: MW 295.32, ALogP 2.1, HBA 7, HBD 1, PSA 94.32, QED 0.87
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)c1cccc(OC)c1OC)CC2
InChIKey: ZSOGQLGQBFDXIZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 545.59, ALogP 4.95, HBA 8, HBD 0, PSA 96.67, QED 0.29
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)N1CCOCC1
InChIKey: QBCFTLHTEMRKJK-QINSGFPZSA-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 455.4, ALogP 3.29, HBA 5, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(O)c(Nc2ncnc3ccc(Br)cc23)c1
InChIKey: KQVKDUBWMVNFMJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.16, ALogP 3.75, HBA 6, HBD 2, PSA 101.18, QED 0.42
Compound (SMILES): Cc1cnc2c(c1SCC(=O)NCc1ccc(F)cc1)c(=O)n(C)c(=O)n2C
InChIKey: WHGQBJWHIZPAFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.45, ALogP 1.49, HBA 7, HBD 1, PSA 85.99, QED 0.65
Compound (SMILES): CC(=O)c1cc(CCC(=O)NC2CCCCCC2)oc1C
InChIKey: NAJJBAWPSMVJJA-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 291.39, ALogP 3.56, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(Nc3ccccc3)ccc2O)cc1
InChIKey: OGMFSHFNMQFJCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.42, ALogP 4.28, HBA 4, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccco3)c(=O)c3ccccc32)cc1
InChIKey: LOCJFETYRIDURY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 2.75, HBA 6, HBD 1, PSA 86.24, QED 0.57
Compound (SMILES): COC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)c1c(C)nc(O)nc1O
InChIKey: BRPDWUSAQOSUHZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.37, ALogP 0.29, HBA 10, HBD 2, PSA 148.38, QED 0.67
Compound (SMILES): Cc1ccc(N=Nc2c(N)nn3c(O)cc(-c4ccccc4)nc23)cc1
InChIKey: KIGHANJKBGICIZ-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 344.38, ALogP 4.41, HBA 7, HBD 2, PSA 101.16, QED 0.54
Compound (SMILES): CCCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: ASYDYDUJMFZFGW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.56, ALogP 2.31, HBA 8, HBD 0, PSA 82.13, QED 0.55
Compound (SMILES): Nc1cccc(NC(=O)CCC(=O)NCc2ccco2)c1
InChIKey: DLBLSHKRTAZMPN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 287.32, ALogP 1.9, HBA 4, HBD 3, PSA 97.36, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1
InChIKey: COSJBNDYARRWGP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.51, ALogP 4.6, HBA 4, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): O=C(O)/C=C/c1ccc2ccccc2n1
InChIKey: QHJIDQGIAPCVMU-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 199.21, ALogP 2.33, HBA 2, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): O=C(CCC1CCCCC1)Nc1c2c(nn1-c1ccc(F)cc1)C[S+]([O-])C2
InChIKey: AYIUCVCFEKOUAV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.5, ALogP 4.07, HBA 4, HBD 1, PSA 69.98, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1ccc(-c2ccco2)nn1
InChIKey: ORFRYRQRUGAYHN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.42, ALogP 3.87, HBA 6, HBD 1, PSA 77.25, QED 0.65
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: ZWWYWKBWSFDPCZ-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 291.35, ALogP 4.21, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CCCCCCCCCCC/C=C\C(C)(C)/C=C\CCCC(=O)O
InChIKey: AGKRHAILCPYNFH-DUQSFWPASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.56, ALogP 7.3, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CCn1c(SC/C=C/c2ccccc2)nnc1-c1cnccn1
InChIKey: FBCRTCHUZLVGEP-RMKNXTFCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.43, ALogP 3.56, HBA 6, HBD 0, PSA 56.49, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N(CC(=O)NC2CCCC2)c2cc(C)ccc2C)cc1
InChIKey: YBPUHDGZAPIMBB-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 483.63, ALogP 3.39, HBA 4, HBD 2, PSA 101.57, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIKey: ULUFROOLTZJVNB-HYARGMPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 543.44, ALogP 4.09, HBA 5, HBD 2, PSA 105.48, QED 0.46
Compound (SMILES): Clc1ccc(SCCn2ccnc2)cc1
InChIKey: CZIDFICWHIVZLS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 238.74, ALogP 3.33, HBA 3, HBD 0, PSA 17.82, QED 0.76
Compound (SMILES): COCC1CCN(C(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)CC1
InChIKey: SENIBDRSOJTCMZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.45, ALogP 2.45, HBA 3, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2ccc(Br)cc2)o1)S(=O)(=O)c1ccccc1
InChIKey: BTMSTXDOHAMGPC-BUVRLJJBSA-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 523.41, ALogP 5.24, HBA 5, HBD 1, PSA 89.27, QED 0.34
Compound (SMILES): c1ccc2oc(-c3n[nH]cc3CN(Cc3ccncc3)CC3CCCO3)cc2c1
InChIKey: BZVXQOIRFMRRBC-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.47, ALogP 4.4, HBA 5, HBD 1, PSA 67.18, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3n3cnnc23)cc1Cl
InChIKey: KBPQGNZRNGHBIN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.76, ALogP 3.98, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3)CC2)cc1Cl
InChIKey: IDFQDGVSYSENLH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.95, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(=S)Nc2ccc(C)c(Cl)c2)cc1
InChIKey: UWOJQANBRFCVCC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.03, ALogP 5.75, HBA 3, HBD 2, PSA 61.8, QED 0.51
Compound (SMILES): C=CCNc1nc(C(F)(F)F)nc2c1nnn2Cc1ccccc1Cl
InChIKey: QUWFTPMJCPYLQY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 368.75, ALogP 3.54, HBA 6, HBD 1, PSA 68.52, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccccc2F)c2n[nH]c(S)n2)cc1
InChIKey: YACFEDPPODEEMK-GDNBJRDFSA-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 354.41, ALogP 3.47, HBA 4, HBD 3, PSA 70.67, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)cc(OC)c1OC
InChIKey: FODDBMRKEYYBDY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.37, ALogP 3.35, HBA 8, HBD 1, PSA 101.28, QED 0.67
Compound (SMILES): CC(NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: JIVNWTZVAYNJFX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.52, ALogP 1.87, HBA 5, HBD 2, PSA 126.64, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)NC(C)(COc2nonc2C)COc2nonc2C)cc1
InChIKey: QAIBPFAWVINELY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.4, ALogP 2.02, HBA 9, HBD 1, PSA 125.4, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: IXTPVFWNVNHEGT-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 318.4, ALogP 2.17, HBA 3, HBD 2, PSA 75.27, QED 0.86
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)nc2cncnc2n1Cc1ccccc1
InChIKey: QQNXHIVBDKLEBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 348.79, ALogP 3.56, HBA 5, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: LCWUCLWJFGDLEY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.98, ALogP 4.59, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccccc3)c2C)cc1
InChIKey: LSEWHIQWSZLEMV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.53, ALogP 3.65, HBA 6, HBD 2, PSA 109.77, QED 0.56
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)CC2NC(=O)NC2=O)cc1
InChIKey: FRUSYBDCYWZECC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.57, ALogP 3.72, HBA 6, HBD 3, PSA 129.98, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cccc2cccnc12)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: AQJOPZLWPJXKQC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.51, ALogP 2.82, HBA 5, HBD 1, PSA 96.44, QED 0.69
Compound (SMILES): COc1ccc(C2CC(=O)N(Cc3ccc(F)cc3)c3ccccc3S2)cc1OC
InChIKey: QRUUCHGXIOHLFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.51, ALogP 5.61, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWSNXFBXTFSDMC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.62, ALogP 2.61, HBA 6, HBD 1, PSA 88.18, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1N
InChIKey: VEEPGIBHWRABJA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 201.27, ALogP 2.13, HBA 3, HBD 1, PSA 43.84, QED 0.81
Compound (SMILES): CSc1ncc(C(=O)Nc2cccc(C)c2C)c(-c2ccccc2)n1
InChIKey: UULRKXCQULMOME-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.46, ALogP 4.73, HBA 4, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): OC(CNc1ncnc2sccc12)c1ccccc1
InChIKey: CUCKNSQYIOJXFX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.35, ALogP 2.84, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCCOC(=O)c1cc(O)nc2ccccc12
InChIKey: FPPDXHVBLMXLFC-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 231.25, ALogP 2.51, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
InChIKey: BUCNVIFSIULBLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 2.55, HBA 5, HBD 0, PSA 66.4, QED 0.83
Compound (SMILES): CCn1nc(C(=O)OCc2c(C)noc2C)c2ccccc2c1=O
InChIKey: IALAAQZNGWQUCY-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 327.34, ALogP 2.38, HBA 7, HBD 0, PSA 87.22, QED 0.68
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1cc(O)nc2ccccc12
InChIKey: BWGRZTGWWWUEFA-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 482.56, ALogP 2.81, HBA 7, HBD 2, PSA 112.07, QED 0.58
Compound (SMILES): Cc1nccn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: WKOOIHIZJLMSOH-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 271.2, ALogP 3.11, HBA 4, HBD 0, PSA 60.96, QED 0.62
Compound (SMILES): Cc1ccccc1CC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: JXLUZRHFDQWQDX-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 322.45, ALogP 3.32, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
InChIKey: NWUAYTFVPKBIOT-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 472.59, ALogP 4.2, HBA 5, HBD 1, PSA 70.08, QED 0.52
Compound (SMILES): CC(C)n1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: TXIINHRSZVQCQP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.61, ALogP 3.94, HBA 9, HBD 0, PSA 82.13, QED 0.4
Compound (SMILES): O=C(COc1ncnc2ccc(Br)cc12)Nc1ccc(N2CCOCC2)cc1
InChIKey: YPLQUEQQCXWHDM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 443.3, ALogP 3.25, HBA 6, HBD 1, PSA 76.58, QED 0.65