lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c(C)c2c1
InChIKey: UHANBJBBBGSTIG-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 388.42, ALogP 3.07, HBA 6, HBD 2, PSA 106.87, QED 0.74
Compound (SMILES): CCOc1cc(-c2c(C#N)c(O)nc3c2c(C)nn3-c2ccc(F)cc2)ccc1O
InChIKey: BMQCEVMMDFTZMG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.4, ALogP 4.22, HBA 7, HBD 2, PSA 104.19, QED 0.53
Compound (SMILES): O=C1N=C(Nc2ccccc2)SC1Cc1ccccc1
InChIKey: PPDYGCWUBUMCPQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.37, ALogP 3.34, HBA 3, HBD 1, PSA 41.46, QED 0.94
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2CCSc1nc2ccccc2s1
InChIKey: ZVGNZVHJGYNIFC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.61, ALogP 3.39, HBA 9, HBD 1, PSA 88.81, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccccc2)cc1
InChIKey: UBBXJGCKFHIHCH-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 537.63, ALogP 6.93, HBA 7, HBD 2, PSA 86.91, QED 0.26
Compound (SMILES): COc1ccc(CN(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2cc(OC)ccc2OC)cc1
InChIKey: WXXCGUPFWBXKNC-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 567.67, ALogP 3.29, HBA 9, HBD 3, PSA 159.1, QED 0.32
Compound (SMILES): CCOc1ccccc1N1CCN(S(=O)(=O)CC)CC1
InChIKey: NGIGGTIBBXUBRO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.41, ALogP 1.56, HBA 4, HBD 0, PSA 49.85, QED 0.83
Compound (SMILES): NN=C(Nc1cccc(Cl)c1)NS(=O)(=O)c1ccccc1
InChIKey: IBKFZEZREASRQP-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 324.79, ALogP 1.96, HBA 4, HBD 3, PSA 96.58, QED 0.35
Compound (SMILES): CC(=O)c1ccccc1NCC(=O)Nc1ccc(C)cc1
InChIKey: LSQKFMVLFZWPJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): NC(S)=Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: AXKLXULDEPKUKN-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 296.36, ALogP 2.07, HBA 4, HBD 2, PSA 73.27, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)CC1
InChIKey: VGOAPUDPSSDTJT-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 463.54, ALogP 1.8, HBA 7, HBD 2, PSA 124.89, QED 0.39
Compound (SMILES): Cn1nccc1C(=O)Nn1cnnc1
InChIKey: VKAQWDWGBVWSAT-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 192.18, ALogP -0.6, HBA 6, HBD 1, PSA 77.63, QED 0.69
Compound (SMILES): Cc1nc(C(=O)NC2CC2)sc1C1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1
InChIKey: OUGAMBLBMVQVTO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.43, ALogP 3.29, HBA 7, HBD 1, PSA 106.72, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: HCHDWAVTMDCPLB-LXFBAYGMSA-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 485.61, ALogP 5.64, HBA 5, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1N1CCOCC1
InChIKey: GQRIGIHZUQUDAO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.39, ALogP 2.6, HBA 7, HBD 0, PSA 85.78, QED 0.71
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(C)cc1C(=O)c1ccccc1
InChIKey: IDFBJWJVJSJQER-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.42, ALogP 3.51, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): CCCCOC(=O)CSC(=S)N(C)Cc1cccs1
InChIKey: BFHCWVDPCVMXAU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.5, ALogP 3.54, HBA 5, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCC(C)c1c(O)nc(SCc2ccccc2)nc1O
InChIKey: FPVWAFWRULQCFX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 290.39, ALogP 3.69, HBA 5, HBD 2, PSA 66.24, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)cc1
InChIKey: IFEOXWGWFOMQDM-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 355.85, ALogP 4.24, HBA 6, HBD 0, PSA 46.32, QED 0.55
Compound (SMILES): CCOc1cccc(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)c1O
InChIKey: FJTJOAIDZHVBFX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.48, ALogP 3.17, HBA 6, HBD 2, PSA 79.62, QED 0.77
Compound (SMILES): Fc1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: HXHXWVPMFRBDSD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 247.26, ALogP 1.92, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CC1Nc2ccccc2C(=O)N1NC(=O)c1ccc(Br)cc1
InChIKey: DVOFYKZZFGICMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.21, ALogP 3.01, HBA 3, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: KQXLLJWZVLCNBG-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 415.47, ALogP 2.85, HBA 5, HBD 2, PSA 108.57, QED 0.6
Compound (SMILES): O=c1c2sc(-c3ccccc3)cc2nc2n1CCCCC2
InChIKey: UIQCFHAFSCSYMY-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.39, ALogP 3.85, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCOCC1
InChIKey: DTVPHNNHIIYMME-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 3.37, HBA 3, HBD 0, PSA 42.43, QED 0.73
Compound (SMILES): CC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCc1cccs1
InChIKey: CKTHRALBLNYWDD-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 365.26, ALogP 3.37, HBA 6, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1nc(-c2ccc(C(=O)NCCO)cc2)cs1
InChIKey: INOPFHFAIOBEHG-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 262.33, ALogP 1.84, HBA 4, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): CCOc1ccc(-c2nc(CSc3nnc(C)s3)cs2)cc1OC
InChIKey: FQQDZAYAVCRXJU-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 379.53, ALogP 4.67, HBA 8, HBD 0, PSA 57.13, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1
InChIKey: RJNWSUQYHYIZAF-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): COC(=O)c1ccc(OC)c(CN2CCCN(Cc3ccc(F)cc3)S2(=O)=O)c1
InChIKey: YCJZNDLVRIGESP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.48, ALogP 2.57, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNc2ccc(F)cc2F)c1
InChIKey: BLOFRAZGMUZIPH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 307.37, ALogP 4.31, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccc4c(c3)CCCC4)ccc21
InChIKey: YICIKZOAJUXQMK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.46, ALogP 2.56, HBA 5, HBD 1, PSA 73.1, QED 0.77
Compound (SMILES): COC1=CCC2([N+](=O)[O-])CN(CCO)CC1([N+](=O)[O-])C2
InChIKey: VRXYKYLSCIYEGS-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 287.27, ALogP -0.35, HBA 7, HBD 1, PSA 118.98, QED 0.54
Compound (SMILES): Cc1ccc(CNC(=O)C(Cc2ccccc2)n2cccc2)cc1
InChIKey: GHAGBZZSCYUWQM-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 318.42, ALogP 3.9, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)NCc3ccco3)c2)on1
InChIKey: IUINBAHNXGUMGM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 360.44, ALogP 3.84, HBA 5, HBD 1, PSA 85.34, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)c1cccnc1-c1nc2ccccc2s1
InChIKey: BYJYAJXBLJXBPO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.39, ALogP 3.88, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): COc1cc(C(=O)N(CCN(C)C)CC2CCCN(Cc3ccccc3F)C2)ccc1C
InChIKey: FMYZLZGLBFNFBR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.59, ALogP 4.06, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1ccc(-c2csc3ncnc(O)c23)cc1C
InChIKey: KWHJNRHCPPKDQM-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 256.33, ALogP 3.68, HBA 4, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): COC(=O)c1cc(NC(=O)C2COc3ccccc3O2)cc(C(=O)OC)c1
InChIKey: UAFXNQFVBUJRNR-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 371.35, ALogP 2.04, HBA 7, HBD 1, PSA 100.16, QED 0.82
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1ccc(F)cc1
InChIKey: AXKMVCYHZPBIPZ-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 267.3, ALogP 1.28, HBA 3, HBD 2, PSA 53.6, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1
InChIKey: URKODVLFLJDXRJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.59, ALogP 3.15, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): COc1cc2ccccc2cc1C(=O)N(CCN(C)C)c1nc2ccc(C)cc2s1.Cl
InChIKey: OQNNWGAFFROQTG-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 419.55, ALogP 4.97, HBA 5, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): C#CCNC(=O)C1=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: HOHXBEKMUMKCCX-YDIMBITNSA-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 424.5, ALogP 2.8, HBA 6, HBD 2, PSA 89.79, QED 0.64
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2ccc(OC)o2)C1
InChIKey: DELSDYZLFBBRFL-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 401.46, ALogP 3.33, HBA 6, HBD 0, PSA 78.21, QED 0.66
Compound (SMILES): Cc1cccc(N2C(=O)CC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1
InChIKey: STJMWFRQXKCDFP-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 407.47, ALogP 2.17, HBA 6, HBD 0, PSA 62.32, QED 0.72
Compound (SMILES): O=Cc1cn(Cc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIKey: QTPRVUJWBJZGNE-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 280.28, ALogP 3.41, HBA 4, HBD 0, PSA 65.14, QED 0.42
Compound (SMILES): c1ccc(CCn2c(SCc3ccccc3)nnc2-c2ccncc2)cc1
InChIKey: WTWRQVIWNXIWBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.5, ALogP 4.88, HBA 5, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)C2CCCCC2)c1
InChIKey: ZTKIPAGVNOPONH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.39, ALogP 2.32, HBA 7, HBD 1, PSA 108, QED 0.6
Compound (SMILES): Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)sc2c1.Cl
InChIKey: MHCANPKSGXZSTF-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 403.55, ALogP 5.27, HBA 4, HBD 0, PSA 36.44, QED 0.46
Compound (SMILES): CC1=CC(C)=Nc2cc(C)ccc2N1
InChIKey: IAJGXTBRJDRNCF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 186.26, ALogP 3.42, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3C(=O)N2C)cc1OC
InChIKey: LBBDLQFETCUETO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.58, ALogP 3.96, HBA 5, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)N(Cc3cccs3)C(C)C(=O)NCCC(C)C)n2)cc1OC
InChIKey: WYTHKWVQTNHVGR-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 500.63, ALogP 3, HBA 9, HBD 1, PSA 111.47, QED 0.41
Compound (SMILES): CC(C)c1onc(C(=O)N2CCCCCC2)c1[N+](=O)[O-]
InChIKey: CQHMEEGBNPAOAD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 281.31, ALogP 2.72, HBA 5, HBD 0, PSA 89.48, QED 0.63
Compound (SMILES): CCOc1cccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)c1
InChIKey: OZOLXIGQXLGJDO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 363.44, ALogP 2.51, HBA 5, HBD 0, PSA 76.82, QED 0.79
Compound (SMILES): S=C1N(c2ccccc2)C(c2ccc(Cl)cc2)N2CCCN12
InChIKey: AXTIMGDLGCBLQL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.86, ALogP 4.07, HBA 2, HBD 0, PSA 9.72, QED 0.77
Compound (SMILES): Cc1ccc(-c2nnc(O)c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: AHUWCBGIDXXVGS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.39, QED 0.79
Compound (SMILES): Cc1cccn2c(=O)c3c(nc12)N1CCCCC1C1(C3)C(=O)N(C)C(=O)N(C)C1=O
InChIKey: BQKBSLHLDQGUPK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.45, ALogP 0.95, HBA 7, HBD 0, PSA 95.3, QED 0.6
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cncc(Br)c1
InChIKey: QHRAXDRDHPGTKP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.15, ALogP 3.31, HBA 4, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): CCC(C(=O)OCC(=O)Nc1cccc(C(C)=O)c1)c1ccccc1
InChIKey: AZMSWEONDRGBHC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.39, ALogP 3.56, HBA 4, HBD 1, PSA 72.47, QED 0.62
Compound (SMILES): CCN1C(=O)/C(=C/N2CCc3ccccc32)SC1=S
InChIKey: BTUYWZKZEVCQCO-XFXZXTDPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.41, ALogP 2.77, HBA 4, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): O=C(CSc1nnc(NC(=O)c2cccc(F)c2)s1)NCc1ccco1
InChIKey: UAAXQOCWHMGMQE-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.44, ALogP 2.93, HBA 7, HBD 2, PSA 97.12, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3cccc(S(=O)(=O)N(C)C)c3)nc2c1
InChIKey: RDPWKUSGMUFRCZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.52, ALogP 2.85, HBA 5, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): COc1cccc(CN2C(=O)NC3(CCCCCC3)C2=O)c1
InChIKey: DSMMGYYAWUZURE-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 302.37, ALogP 2.84, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1
InChIKey: PNNMBHBASGXGPN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.49, ALogP 5.88, HBA 2, HBD 1, PSA 38.33, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N1CCCCC1CO
InChIKey: XQEVMBABMQZHAU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.53, ALogP 1.79, HBA 4, HBD 2, PSA 72.88, QED 0.79
Compound (SMILES): O=C(NCc1ccccn1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GQAIPLQSFXPSBO-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  4750 nM (pChEMBL 5.322999954223633)
Descriptors: MW 396.41, ALogP 4.47, HBA 6, HBD 1, PSA 94.05, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SCc3ccc(C)cc3)n2C)cc1
InChIKey: FWMRRJKPROZDGA-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.46, ALogP 4.04, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: RJYFEBFIEBCEPM-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 362.46, ALogP 1.61, HBA 6, HBD 0, PSA 75.63, QED 0.82
Compound (SMILES): COCC(=O)N1CCC(Oc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)CC1
InChIKey: LRDUPALJJZUXPQ-IYBDPMFKSA-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 390.48, ALogP 1.95, HBA 5, HBD 0, PSA 68.31, QED 0.77
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1nc(Cc2ccccc2Cl)no1
InChIKey: NVSZLKCQPCNLJZ-BETUJISGSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 319.84, ALogP 4.08, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1.Cl
InChIKey: ABWUXDIITPHOHK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 501.58, ALogP 2.7, HBA 7, HBD 1, PSA 90.39, QED 0.36
Compound (SMILES): CC(C)CN(C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)C1CCS(=O)(=O)C1
InChIKey: HXEFBYAPNRBENZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 492.11, ALogP 4.08, HBA 8, HBD 0, PSA 72.27, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccc(C(=O)O)cc2)c1
InChIKey: HFZLYANSSCHHHZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.95, ALogP 5.45, HBA 3, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): c1cncc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)c1
InChIKey: ANWZCODVUVJLKC-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 296.35, ALogP 3.64, HBA 5, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C
InChIKey: YMAARERCUMHOKE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 275.42, ALogP 3.37, HBA 3, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)Cc2cccc3ccccc23)ccc1Cl
InChIKey: IFKMZBOAQLTCCK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 3.47, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CC(=O)Nc3ccccc32)c1
InChIKey: SDPIZPFJEHOXNO-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 312.33, ALogP 2.3, HBA 4, HBD 1, PSA 67.87, QED 0.94
Compound (SMILES): COCCCNC(=O)CC1Oc2ccccc2NC1=O
InChIKey: ZAOVEXLAFOEDNO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.31, ALogP 0.93, HBA 4, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): S=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCCCC1
InChIKey: MJWWSXOBWDMJPJ-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 326.47, ALogP 5.1, HBA 2, HBD 2, PSA 33.29, QED 0.77
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3ccccc3[N+](=O)[O-])c2)cc1
InChIKey: BKAKEBKEBJCSOP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 441.42, ALogP 3.35, HBA 6, HBD 3, PSA 155.71, QED 0.37
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nnnn2CC)c1
InChIKey: UUCRNFJNJNBZFW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.43, ALogP 2.22, HBA 8, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): O=C1/C(=C\Nc2ccc(OC(F)(F)F)cc2)CCN1c1ncccn1
InChIKey: ONDRGUOVGXTDFG-KHPPLWFESA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.3, ALogP 3.11, HBA 5, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): Cn1nnc2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: JEFKVSYBRHMUKY-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 252.28, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(CN1CCC(O)(c2ccccc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: APUQOAGHUVTDEZ-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 368.43, ALogP 2.38, HBA 5, HBD 2, PSA 71.03, QED 0.87
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VZPXOKQZVUDPKV-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 414.44, ALogP 2.08, HBA 5, HBD 3, PSA 121.8, QED 0.62
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/NNC(=O)c1ccncc1
InChIKey: XJPGPADPOYFNTH-GXDHUFHOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 365.35, ALogP 0.48, HBA 6, HBD 3, PSA 120.5, QED 0.4
Compound (SMILES): CCc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc(N(C)C)cc1
InChIKey: PNDXGZCHAOKOTJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 550.69, ALogP 3.14, HBA 8, HBD 3, PSA 143.88, QED 0.35
Compound (SMILES): COc1ccc(C2=C/C(=C\c3ccccc3OC(C)=O)C(=O)O2)cc1
InChIKey: LIKQCZYSITXJML-LFIBNONCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.34, ALogP 3.6, HBA 5, HBD 0, PSA 61.83, QED 0.48
Compound (SMILES): O=C(NNc1ccc([N+](=O)[O-])cc1)C1CC1c1ccccc1
InChIKey: NAEMRRRYBSQVFH-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 297.31, ALogP 2.84, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): COc1ccccc1/C=C/C(=O)OC(C)CN1CCOCC1.Cl
InChIKey: CDWDUJCUIITRJB-USRGLUTNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.37, ALogP 1.97, HBA 5, HBD 0, PSA 48, QED 0.59
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)sc2nc(-c3ccccc3)cn12
InChIKey: URBYKGPZOURBCO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.51, ALogP 4.47, HBA 5, HBD 0, PSA 40.85, QED 0.49
Compound (SMILES): O=C1NCCCC1C(=O)N1CCN(C(=O)C2CCCNC2=O)CC1
InChIKey: BJHQZIOEAMVFJU-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 336.39, ALogP -1.29, HBA 4, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): COc1cc(-c2cc(-c3nnco3)c3ccccc3n2)cc(OC)c1OC
InChIKey: IGPUFUHRMWSPGW-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 363.37, ALogP 3.98, HBA 7, HBD 0, PSA 79.5, QED 0.53
Compound (SMILES): CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/c3cnc(-c4ccccc4)nc3)C2=O)cc1
InChIKey: AGXWWAUSOBQQID-NDENLUEZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 412.45, ALogP 3.93, HBA 5, HBD 1, PSA 92.26, QED 0.52