lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)[nH]n2)c(O)c1C
InChIKey: ZDPVPBDSQGTZJK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 3.06, HBA 5, HBD 3, PSA 96.47, QED 0.66
Compound (SMILES): Cc1cc(CN(C)C(=O)c2ccc3nc(Cc4ccccc4F)oc3c2)on1
InChIKey: IMOBWTPOISVJKH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.39, ALogP 4.13, HBA 5, HBD 0, PSA 72.37, QED 0.52
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1CNC(=O)C1CCCCC1
InChIKey: WDFUWQFEHMXFLY-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 405.5, ALogP 3.81, HBA 5, HBD 1, PSA 73.22, QED 0.7
Compound (SMILES): CN(C)C(=O)C1C2N=C(S)N(c3cccc(Cl)c3)C1(C)Oc1ccc(Cl)cc12
InChIKey: DLLDPSOJJYXLHU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.36, ALogP 4.65, HBA 4, HBD 1, PSA 45.14, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(C=O)c(OC)c1
InChIKey: FJBDMJZBYSCLLJ-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 207.27, ALogP 2.35, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): COc1ccc(-n2cc(-c3ccccc3)c3c(NCCCN4CCOCC4)ncnc32)cc1
InChIKey: TUUBGTDIDADIPM-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 443.55, ALogP 4.23, HBA 7, HBD 1, PSA 64.44, QED 0.41
Compound (SMILES): COc1ccc(C(=O)c2sc3nc(-c4ccccc4)ccc3c2N)cc1
InChIKey: UDCKDTLMTAUURO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 4.79, HBA 5, HBD 1, PSA 65.21, QED 0.53
Compound (SMILES): C=C(C)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: PKOCGLVDLCWWAU-ZOWNYOTGSA-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 314.41, ALogP 3.46, HBA 5, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): CC1(C)NC(=O)N(CCOc2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: SCLOXJGUVQXENT-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 293.28, ALogP 1.3, HBA 5, HBD 1, PSA 101.78, QED 0.5
Compound (SMILES): Cc1cc(C)c(-c2csc(NC(=O)C3=NN(c4ccccc4)C(=O)CC3)n2)c(C)c1
InChIKey: LTJGRNGWCLBSOB-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 418.52, ALogP 4.86, HBA 5, HBD 1, PSA 74.66, QED 0.66
Compound (SMILES): COc1ccc(N(C(=O)CSCC(=O)Nc2cc(C)on2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)cc1
InChIKey: JMANRMWYJJAUPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 582.68, ALogP 4.3, HBA 9, HBD 4, PSA 154.23, QED 0.24
Compound (SMILES): O=C(O)CC(=O)Nc1cc(Cl)ccc1O
InChIKey: YYFGSRQAXMFODY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.62, ALogP 1.46, HBA 3, HBD 3, PSA 86.63, QED 0.54
Compound (SMILES): CCOc1ccc2ncc(C(=O)NCc3ccccc3)c(O)c2c1
InChIKey: RTQHZKQLXFRUEV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.36, ALogP 3.27, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): CC(=O)c1ccc(OCC(C)Oc2ccc(C#N)cc2)cc1
InChIKey: ZPPJKWQNOLVZRP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.34, ALogP 3.61, HBA 4, HBD 0, PSA 59.32, QED 0.76
Compound (SMILES): NC(=O)c1cc(N2C(=O)C3CC=CCC3C2=O)ccc1N1CCCCC1
InChIKey: BDRHHTPONBYHDD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.42, ALogP 2.23, HBA 4, HBD 1, PSA 83.71, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)nc1)N1CCCCC1
InChIKey: DIZNLVKQRLBFHI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 260.75, ALogP 1.91, HBA 3, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): O=C(/C=C/c1c(F)cccc1Cl)c1ccc(O)cc1
InChIKey: UYFBYCDIONYXGW-CMDGGOBGSA-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 276.69, ALogP 4.08, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COc1cc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc(OC)c1OC
InChIKey: BTFYXSUDRJDHAK-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 448.52, ALogP 3.98, HBA 7, HBD 2, PSA 105.5, QED 0.48
Compound (SMILES): Cn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: YNFNULNECCJTJW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.32, ALogP 0.96, HBA 8, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): CSc1cccc(NC(=O)N2CCCC(CNS(=O)(=O)Cc3ccccc3)C2)c1
InChIKey: NAFYMMWUKKYCGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.6, ALogP 3.77, HBA 4, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CCOP(=O)(CN(CC)CCNP(=O)(OCC)OCC)OCC
InChIKey: WCSMJWRZGSNRKR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.36, ALogP 3.3, HBA 7, HBD 1, PSA 86.33, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1
InChIKey: HBNHQYPUZKZKNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.47, ALogP 4.61, HBA 4, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Cn2c(=O)[nH]c3ccsc3c2=O)CC1
InChIKey: LRNRONUTWIIVKS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.46, ALogP 1.11, HBA 7, HBD 1, PSA 87.64, QED 0.71
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCOCCO)C1c1cccs1)c1cccs1
InChIKey: AOPHYELNPJEHSH-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 2.4, HBA 7, HBD 2, PSA 87.07, QED 0.54
Compound (SMILES): N#C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1
InChIKey: UNNYEWGSVAREMX-ZHACJKMWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 277.28, ALogP 3.51, HBA 5, HBD 2, PSA 82.08, QED 0.57
Compound (SMILES): COc1cccc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: ZBJIOAYGTQEXPM-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 308.41, ALogP 4.88, HBA 2, HBD 2, PSA 33.62, QED 0.41
Compound (SMILES): CSc1nc(-c2ccco2)nn1C(=O)c1ccccc1Cl
InChIKey: QIJIKSGEXYCABQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 319.77, ALogP 3.6, HBA 6, HBD 0, PSA 60.92, QED 0.69
Compound (SMILES): COc1ccccc1N=C(S)N(CCN1CCOCC1)Cc1ccccc1F
InChIKey: AWOUONIMRVDLBO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.52, ALogP 3.59, HBA 4, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): Cc1cccc(Br)c1
InChIKey: WJIFKOVZNJTSGO-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 171.04, ALogP 2.76, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)c(C)n1Cc1cccs1
InChIKey: RZASQXRXMGZJNT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 475.54, ALogP 5.84, HBA 8, HBD 0, PSA 70.15, QED 0.22
Compound (SMILES): CCC(=O)N(Cc1cc2ccc(C)cc2nc1O)c1ccccc1OC
InChIKey: KCISDQNMFYUXCA-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 350.42, ALogP 4.2, HBA 4, HBD 1, PSA 62.66, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC2CC3CCC2C3)c1
InChIKey: UXQHTIJOCUWHAR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 296.35, ALogP 2.06, HBA 4, HBD 1, PSA 89.31, QED 0.68
Compound (SMILES): O=C(Nc1ccc(N2CCN(Cc3ccccc3F)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: RLRNEVMQEBHGGA-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 424.43, ALogP 3.9, HBA 6, HBD 1, PSA 91.86, QED 0.48
Compound (SMILES): Oc1cc(Cc2ccccc2)cnc1CN1CCCCC1
InChIKey: LWCZNOISFRHDQU-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 282.39, ALogP 3.36, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): O=C(NCc1cccs1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: SCQMADNEAMOKTQ-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 441.51, ALogP 1.06, HBA 6, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): Clc1ccc(-n2ncc3c(NCCCn4ccnc4)ncnc32)cc1
InChIKey: UWIHEAUBPVSWLQ-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 353.82, ALogP 3.17, HBA 7, HBD 1, PSA 73.45, QED 0.54
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O
InChIKey: SCEHSLJXNLGIDD-TWGQIWQCSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.22, ALogP 0.93, HBA 4, HBD 1, PSA 79.62, QED 0.49
Compound (SMILES): C=CCNc1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1[N+](=O)[O-]
InChIKey: RPXVFSXKBAUKST-UHFFFAOYSA-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 = 4478.53 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.38, ALogP 3.12, HBA 5, HBD 1, PSA 92.55, QED 0.38
Compound (SMILES): Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2C(c2ccc(F)cc2)C(C#N)=C(N)O3)n1
InChIKey: UBWIKRFDXMHHCG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.48, ALogP 3.94, HBA 7, HBD 2, PSA 124.4, QED 0.6
Compound (SMILES): CNC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIKey: ZTAFQECFOXGKNQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.36, ALogP 1.79, HBA 5, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCCC1)C(=O)CCCC(=O)Nc1ccccn1
InChIKey: RPVGHWGCNGHDRZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 436.56, ALogP 3.98, HBA 4, HBD 2, PSA 91.4, QED 0.62
Compound (SMILES): O=C(CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: CXKHDAJJQRKHEB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 545.32, ALogP 4.17, HBA 6, HBD 2, PSA 73.39, QED 0.4
Compound (SMILES): CC(C)c1csc(CN2CCC(CO)(Cc3cccc(F)c3)CC2)n1
InChIKey: LDADDYNNXFUSIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.51, ALogP 4.22, HBA 4, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIKey: MXBOGBFVAPFRQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): COc1ccc2cc3c(N)nn(C(=O)Cc4ccccc4OC)c3nc2c1
InChIKey: AFARTCQWZVTVJO-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 362.39, ALogP 3.07, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(S)=Nc3ccc(C)c(C)c3)CC2)cc1
InChIKey: KRXZDEFOGSAROY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.54, ALogP 4.12, HBA 3, HBD 2, PSA 53.93, QED 0.46
Compound (SMILES): CCc1sc(C(=O)Nc2cc(Cl)ccc2N2CCCCC2)cc1C
InChIKey: MBWGFSRYJBLOSB-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 362.93, ALogP 5.51, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)oc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: GFTQNFDGMYXGAP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.49, ALogP 1.15, HBA 6, HBD 0, PSA 83.3, QED 0.76
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)nc2c1
InChIKey: WLPODNUCECUFHZ-ATVHPVEESA-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 387.44, ALogP 4.83, HBA 5, HBD 1, PSA 98.85, QED 0.39
Compound (SMILES): OC(CNC1Cc2ccccc2C1)COc1ccc(Cl)cc1
InChIKey: CDTISHZHBRKFIN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high-throughput screening assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1697 (Screening assay (NPY-Y1 agonists).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1791 (Summary AID.)]
Measurement: EC50 = 11619 nM (pChEMBL 4.929999828338623)
Descriptors: MW 317.82, ALogP 2.84, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): Cc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3cc([N+](=O)[O-])ccc32)cc1C
InChIKey: DIAPPNMPYIHRAO-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 362.35, ALogP 2.7, HBA 6, HBD 1, PSA 110.89, QED 0.33
Compound (SMILES): O=C(NCCN1C(=O)S/C(=C\c2cccnc2)C1=O)c1cccc(OC(F)F)c1
InChIKey: RCKUZCZZUOYUBE-DHDCSXOGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.41, ALogP 3.15, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): NC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: PMZLEJZBYZVZMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.7, ALogP 2.46, HBA 3, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCC(=O)NC2CCCCC2)cc1[N+](=O)[O-]
InChIKey: NNNHHINKYBKSLC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 2.86, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): CC(C)(O)P(C)(=O)c1ccccc1
InChIKey: XGTRANNSDNGFRJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 2.03, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): Cc1cc(C)nc(Nc2n[nH]c(COc3cccc4ccccc34)n2)n1
InChIKey: WBQCCPNJZHQJPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.39, ALogP 3.69, HBA 6, HBD 2, PSA 88.61, QED 0.57
Compound (SMILES): O=c1cc(CN2CCN(c3ccccc3F)CC2)c2cc(O)c(-c3ccccc3)cc2o1
InChIKey: RIGGFJOUJGRYID-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.48, ALogP 4.63, HBA 5, HBD 1, PSA 56.92, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)CSC2=S)cc1
InChIKey: XOKTXQZCVARUHE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 1.75, HBA 4, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCCn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1
InChIKey: PJPWCEQXFYJNAM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.44, ALogP 1.7, HBA 7, HBD 0, PSA 73.14, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: OSXJCADMMVVQIF-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 539.87, ALogP 6.69, HBA 4, HBD 3, PSA 90.54, QED 0.33
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIKey: LASHFDPBPIXGCZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 396.4, ALogP 3.84, HBA 6, HBD 1, PSA 103.84, QED 0.46
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: NGXFCTQXVMHFJN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.32, ALogP 3.62, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cc1cc(C(=O)NC(C)C)on1
InChIKey: OXSGCHHGMDGNAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 168.2, ALogP 1.12, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(CCCn1c(=O)oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: APAQOMDSOMGAPO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.42, ALogP 2.12, HBA 6, HBD 0, PSA 71.58, QED 0.69
Compound (SMILES): COc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIKey: LZYULJLUMCXURR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.28, ALogP 3.55, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CC1(C)Cc2cccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c2O1
InChIKey: DHWWXQNCPDGXPY-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 411.46, ALogP 3.04, HBA 6, HBD 0, PSA 85.15, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)CCc2nc(C3=CCN(C)CC3)no2)s1
InChIKey: XQSYZRLTPFPORF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 1.77, HBA 8, HBD 1, PSA 97.04, QED 0.85
Compound (SMILES): CCc1ccc(OCC(=O)N(CC)CC)cc1
InChIKey: IGWLKYXDUZZRGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.33, ALogP 2.5, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(c1)C1C=CCC1C(c1ccc(S(=O)(=O)N3CCOCC3)cc1)N2
InChIKey: NLQGZVKXLTWART-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 424.57, ALogP 4.15, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CN1CCN(C(=O)/C(C#N)=C/c2ccc(F)cc2)CC1.Cl
InChIKey: CGMHSYFRWKTPOF-RSGUCCNWSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 273.31, ALogP 1.51, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCN(c1[nH]cnc3c4ccccc4nc1-3)C2
InChIKey: AAUHWBAAMHOPNL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 53790 nM (pChEMBL 4.269999980926514)
Descriptors: MW 300.36, ALogP 3.63, HBA 3, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): COC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)N=C1C
InChIKey: VVJWFWAWKJEPIQ-PDGQHHTCSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.41, ALogP 3.5, HBA 6, HBD 2, PSA 97.22, QED 0.73
Compound (SMILES): CCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1cccc(Cl)c1
InChIKey: UQGKKNNTLFTNRZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 369.85, ALogP 4.01, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): CCc1c(O)n(C2CCCCC2)c(SCC(=O)Nc2ccc(C)cc2)nc1=O
InChIKey: DXCQBPNWFCQNSB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.53, ALogP 4.06, HBA 6, HBD 2, PSA 84.22, QED 0.56
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(CS(=O)(=O)Cc3ccccc3C)o2)c1
InChIKey: KNUAFEGYIDCLSD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 3.64, HBA 5, HBD 1, PSA 85.61, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CNC(=O)c2ccco2)cc1C
InChIKey: YSJJFCNJFRHWRY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.33, ALogP 2.05, HBA 5, HBD 1, PSA 85.61, QED 0.65
Compound (SMILES): CC(Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1)C(=O)O
InChIKey: XVCCBXLXKSCJRO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.89, ALogP 4.12, HBA 6, HBD 1, PSA 77.24, QED 0.57
Compound (SMILES): Cc1cccc(CCNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)c1
InChIKey: WNVZVJONNMTCPN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.52, ALogP 2.36, HBA 5, HBD 1, PSA 92.51, QED 0.8
Compound (SMILES): CC(C)CN=C(S)NC1CC2CCCC(C1)N2Cc1ccco1
InChIKey: NBZXLUUEJMDEGM-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 335.52, ALogP 3.7, HBA 3, HBD 2, PSA 40.77, QED 0.49
Compound (SMILES): COc1cccc(-c2nnc3sc(-c4ccccc4)nn23)c1
InChIKey: KMMJDTDSFGFQSC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.37, ALogP 3.53, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): Sc1nccn1-c1cc(OCc2ccccc2)c(Cl)cc1Cl
InChIKey: KXGBPROQHNHYDB-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 351.26, ALogP 5.05, HBA 4, HBD 1, PSA 27.05, QED 0.67
Compound (SMILES): Cc1cccc(C2Nc3ccccc3C(=O)N2CCc2ccccc2)n1
InChIKey: UDUCWHQCWKNPCA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.43, ALogP 4.2, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Cc1ccc(C(OCCN(C)C)c2cccc(C(F)(F)F)c2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: QBNGUNQWHZURLI-BTJKTKAUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.39, ALogP 4.68, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CN(C(=O)COc1ccccc1C(=O)NCCc1ccccc1)c1ccccc1
InChIKey: YAELSPINNORYRG-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 388.47, ALogP 3.7, HBA 3, HBD 1, PSA 58.64, QED 0.64
Compound (SMILES): CNc1nc(Nc2ccc(Br)cc2)nc(N)c1[N+](=O)[O-]
InChIKey: INRAOEVJPARFFI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.15, ALogP 2.51, HBA 7, HBD 3, PSA 119, QED 0.58
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1
InChIKey: GGNUXYWBWBQODD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)NC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JDQKULNQUANCLK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.91, ALogP 3.76, HBA 3, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): CC(C)n1nc(C(=O)Oc2cc(Cl)ccc2Cl)c2ccccc2c1=O
InChIKey: SOIOZWPNLXGJCN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 377.23, ALogP 4.5, HBA 5, HBD 0, PSA 61.19, QED 0.5
Compound (SMILES): C=CCn1cc(C(=O)NCCCOCC)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21
InChIKey: ZVUBSUPTNDYTCG-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 449.57, ALogP 2.37, HBA 6, HBD 1, PSA 97.71, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1
InChIKey: BIIKXXGHWXUQPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.32, ALogP 3.08, HBA 4, HBD 0, PSA 48.3, QED 0.63