lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(O)c2nc3ccccc3s2)cc(OC)c1OC
InChIKey: WOCWYIDQVMNHRI-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 331.39, ALogP 3.4, HBA 6, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): COc1cccc(CN2CCN(Cc3nc(C(C)C)cs3)CC2CCO)c1
InChIKey: UQALVXRZEYQBQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.57, ALogP 3.34, HBA 6, HBD 1, PSA 48.83, QED 0.75
Compound (SMILES): Cc1nc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)cs1
InChIKey: BDPAJGIZRMDVFD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 310.77, ALogP 2.57, HBA 4, HBD 3, PSA 83.12, QED 0.75
Compound (SMILES): Cc1nn(C(C)C(=O)NC(C)CCc2ccccc2)c(=O)c2cc3occc3n12
InChIKey: SXIMFXHEXJBKOF-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.46, ALogP 3.25, HBA 6, HBD 1, PSA 81.54, QED 0.55
Compound (SMILES): N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: JXOGCQNWFZROAY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.39, ALogP 1.71, HBA 7, HBD 3, PSA 145.32, QED 0.58
Compound (SMILES): Cc1cc(O)nc(Cc2ccc(OC(C)C)cc2)n1
InChIKey: DMVZBKQWGSZBHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 258.32, ALogP 2.87, HBA 4, HBD 1, PSA 55.24, QED 0.92
Compound (SMILES): Cc1cc(O)c2n(Cc3ccc(Cl)cc3)nc[n+]2n1.[Cl-]
InChIKey: XFPFCKJZLHPZCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 275.72, ALogP 1.73, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): CC1CCC2(CC1)NC(=O)c1ccccc1O2
InChIKey: FEQZSOCESXHVCK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 231.29, ALogP 2.72, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIKey: KWQTZZDHHSSZHQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.45, ALogP 4.17, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCNC(=O)COC(=O)c1cccc(Br)c1
InChIKey: VTAWTFIPBVAMDC-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 286.13, ALogP 1.74, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: CKODBFUOXJVMPX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.15, ALogP 3.53, HBA 2, HBD 2, PSA 48.13, QED 0.73
Compound (SMILES): CCC(=O)N1c2ccccc2N=C2CCCC(O)=C2C1c1ccccc1
InChIKey: ZPGPTWHKZBMVBI-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 346.43, ALogP 5.25, HBA 3, HBD 1, PSA 52.9, QED 0.81
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: GFPGNSDHLHTUPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.49, ALogP 1.06, HBA 9, HBD 0, PSA 114.95, QED 0.52
Compound (SMILES): O=C(NCCCN1CCOCC1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1
InChIKey: XNALGKVPPWJYQH-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 517.45, ALogP 3.32, HBA 6, HBD 2, PSA 79.36, QED 0.37
Compound (SMILES): Cc1ccc(-n2cnc3scc(-c4cccs4)c3c2=O)cc1
InChIKey: YKZXNESZOSSVFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.43, ALogP 4.48, HBA 5, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): COc1ccc2cc(C(=O)C3CCCN(Cc4ccccn4)C3)ccc2c1
InChIKey: ABNMRAPJUZZUAX-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 360.46, ALogP 4.34, HBA 4, HBD 0, PSA 42.43, QED 0.63
Compound (SMILES): O=c1oc2cccnc2n1CCS(=O)(=O)c1ccc(F)cc1
InChIKey: DVPHZOLEDKITDZ-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 322.32, ALogP 1.6, HBA 6, HBD 0, PSA 82.17, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NCCSCc1ccc(Cl)cc1
InChIKey: XDTDXSUQULVSJL-XBXARRHUSA-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 375.88, ALogP 4.13, HBA 4, HBD 1, PSA 47.56, QED 0.58
Compound (SMILES): O=S(=O)(Nc1ccccc1Cl)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: VYXIVLMKNWFFOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.94, ALogP 4, HBA 5, HBD 2, PSA 92.34, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C\Nc3ccccc3N)C2=O)cc1C
InChIKey: AEFQXGBIZFHMIK-GXDHUFHOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.38, ALogP 2.46, HBA 5, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccccc2)CCCC1
InChIKey: WMHJSKQIZWRPOI-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 309.41, ALogP 3.94, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CN1CCN(c2nc(C#N)cc(-c3ccccc3)n2)CC1
InChIKey: WZSQNGJVDDWAMW-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 279.35, ALogP 1.77, HBA 5, HBD 0, PSA 56.05, QED 0.84
Compound (SMILES): COc1ccc(CNC(=O)c2sccc2C)cc1
InChIKey: IFKQKKSTPMBDNW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.35, ALogP 3, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccno1
InChIKey: UHILGSFZUXPNBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.08, ALogP 3.23, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCC2CCCO2)n1C
InChIKey: UXHWPNRTJCWMJG-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 349.46, ALogP 1.13, HBA 7, HBD 1, PSA 73.97, QED 0.76
Compound (SMILES): COc1cc(C(=O)Nc2cccc(C)c2C)c(Br)c(OC)c1OC
InChIKey: PINPTZKYYUFVID-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  633.15 nM (pChEMBL 6.197999954223633)
Descriptors: MW 394.27, ALogP 4.34, HBA 4, HBD 1, PSA 56.79, QED 0.82
Compound (SMILES): CCc1cc(O)n2nc(C)c(-c3ccccc3OC)c2n1
InChIKey: YNKRYMNYDYVOCB-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 283.33, ALogP 2.98, HBA 5, HBD 1, PSA 59.65, QED 0.8
Compound (SMILES): COCCN(C(S)=Nc1cc(C)cc(C)c1)C(C)c1cccnc1
InChIKey: XCLQSNQDICIZMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.5, ALogP 4.33, HBA 3, HBD 1, PSA 37.72, QED 0.48
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)NC(c2ccccc2F)C2C(=O)N(CC)C(=O)C21
InChIKey: ZJKRNAGZKRBGEB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.47, ALogP 2.64, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: ZRAKXNCACAKRRD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.29, ALogP 5.12, HBA 5, HBD 0, PSA 79.83, QED 0.41
Compound (SMILES): CCc1ccc(CN(C)C(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1
InChIKey: FCOZSDWIANHHQU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.54, ALogP 4.03, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)N(CCO)Cc1cc2cc3c(cc2nc1O)OCCO3
InChIKey: KWDUCWDITAXIMQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.46, ALogP 1.89, HBA 7, HBD 2, PSA 109.19, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1Cn1nc(C)cc1C
InChIKey: CIJMHVHUUVMMAS-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.47, ALogP 4.77, HBA 4, HBD 0, PSA 44.12, QED 0.62
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCCC3)cc2)cc1
InChIKey: YJHYACUQVGCXHJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 373.48, ALogP 3.81, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)C1CC(C)(O2)N(c2cccc(C(=O)N3CCN(c4ccccn4)CC3)c2)C(=O)N1
InChIKey: BNUPADFFDNFTRH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.57, ALogP 4.12, HBA 5, HBD 1, PSA 78.01, QED 0.61
Compound (SMILES): CC(C(=O)Nc1ccc(O)c(C(=O)O)c1)N1C(=O)/C(=C/c2cccs2)SC1=S
InChIKey: CGHQUUJPXUWEJW-ZSOIEALJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 434.52, ALogP 3.38, HBA 7, HBD 3, PSA 106.94, QED 0.38
Compound (SMILES): COc1cccc(N2CCN(C3C4CC5CC(C4)CC3C5)CC2)c1
InChIKey: AMPVOUMCXYCMAI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.48, ALogP 3.64, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): C=CCc1cccc(/C=C/c2cc(O)c3ccccc3n2)c1O
InChIKey: LGICBOUKJBTSKN-VAWYXSNFSA-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 303.36, ALogP 4.54, HBA 3, HBD 2, PSA 53.35, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1C(=O)NC1CCCCC1
InChIKey: LDGRXISLGJWHRU-FOCLMDBBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.54, ALogP 4.28, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)NC(=O)NCc1ccccc1)CC2
InChIKey: OEEFESSNGSTHSX-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.45, ALogP 2.09, HBA 5, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)NC1C=CS(=O)(=O)C1
InChIKey: UROQINIMQDOYCG-ZROIWOOFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.97, ALogP 2.36, HBA 6, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)C(C)N1CCN(C(=O)c2ccco2)CC1
InChIKey: CAJFIMGVOSYEQE-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 424.46, ALogP 2.33, HBA 6, HBD 2, PSA 107.88, QED 0.61
Compound (SMILES): CCOc1ccccc1-n1nnnc1SC(C)C(=O)OC
InChIKey: JCLFVLNCLJPZLF-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 308.36, ALogP 1.71, HBA 8, HBD 0, PSA 79.13, QED 0.59
Compound (SMILES): Cc1ccc(-n2c(S)nnc2-c2cccnc2)cc1
InChIKey: FYKGJIBBBUBMFJ-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 268.35, ALogP 2.93, HBA 5, HBD 1, PSA 43.6, QED 0.73
Compound (SMILES): O=C(O)CNC(=O)CC1SC(NNC2=NC(=O)CS2)=NC1=O
InChIKey: MMDMOGHNZUGBGV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.36, ALogP -1.7, HBA 8, HBD 4, PSA 149.32, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccccc2C(=O)N2CCN(CC3CC3)CC2)CC1
InChIKey: DPCIUAMPEMJACQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.56, ALogP 1.66, HBA 5, HBD 0, PSA 70.16, QED 0.7
Compound (SMILES): O=C(NC1CCN(C(=O)NC2CCCCC2)CC1)c1cccc(F)c1
InChIKey: ICSULBQCIAAEQW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 347.43, ALogP 3.06, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CN2C(=O)CNC2=O)C(=O)CCC1
InChIKey: RIJBYIUZOBLFKY-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 355.39, ALogP 1.38, HBA 5, HBD 2, PSA 91.64, QED 0.81
Compound (SMILES): CCC(CC)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XLEIFVDTFWYINV-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 307.43, ALogP 3.05, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIKey: AVOMJXCITJUJGV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.36, ALogP -0.33, HBA 8, HBD 1, PSA 116.47, QED 0.75
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2cc3ccccc3o2)n1
InChIKey: XCMKFWXNKFFJGD-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 302.32, ALogP 1.08, HBA 7, HBD 2, PSA 97.87, QED 0.68
Compound (SMILES): CCNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: HINYQIHSFLXHJX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.98, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): CC(OC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)C(N)=O
InChIKey: XLFWBKNZABMPCW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.39, ALogP 3.78, HBA 5, HBD 2, PSA 81.42, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: AZZSKKKSEPSTFS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 422.39, ALogP 3.45, HBA 8, HBD 1, PSA 123.08, QED 0.49
Compound (SMILES): CCC1CCCCN1C(=O)C1CC(c2cc(Cl)c(OC)cc2OC)=NO1
InChIKey: PNAWEPHPWYNHLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.87, ALogP 3.64, HBA 5, HBD 0, PSA 60.36, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCC1COc3ccccc3O1)C(=O)CO2
InChIKey: LFSOQHOEGKTJFX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.42, ALogP 2.07, HBA 5, HBD 1, PSA 77.1, QED 0.86
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C(c1ccccc1)N1CCCCC1
InChIKey: AJXKDMVUTLCKPR-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 363.29, ALogP 5.16, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N[C@H]2CCCCNC2=O)no1
InChIKey: TZJRMCXCNJSFRO-ZDUSSCGKSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 375.45, ALogP 2.37, HBA 6, HBD 2, PSA 93.46, QED 0.75
Compound (SMILES): C=C1CC2C3CC[C@@]4(OCOC45COCO5)[C@@]3(C)C(O)CC2[C@@]2(C)CCC(=O)C=C12
InChIKey: JELAKEHTKUBQNW-WSOQBUGOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.51, ALogP 3.1, HBA 6, HBD 1, PSA 74.22, QED 0.65
Compound (SMILES): O=C(O)C1CCCN1c1ncccc1[N+](=O)[O-]
InChIKey: RQFITJCVQDONTL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 237.22, ALogP 1.04, HBA 5, HBD 1, PSA 96.57, QED 0.62
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OC1CCCCc2cccnc21
InChIKey: ZOWODTCBBJTMLD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.79, ALogP 4.75, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1F
InChIKey: SNQAKAAOOHBMCV-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 388.42, ALogP 2.57, HBA 5, HBD 1, PSA 78.72, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AUNPKXIFPZTBBO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 401.53, ALogP 2.01, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): Cc1ccc(Cn2c(N3CCNCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: XFJCVDAIIPQXKB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.41, ALogP 0.19, HBA 7, HBD 2, PSA 87.95, QED 0.7
Compound (SMILES): CN(C(=O)CS(=O)(=O)Cc1ccccc1Cl)c1ccccc1
InChIKey: VQIKLYMBWUFVMQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.83, ALogP 2.92, HBA 3, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1ccc(N2CCOCC2)cc1
InChIKey: LBIPSVYJYBMRMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.41, ALogP 1.75, HBA 7, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccccc2OC(F)F)cc1
InChIKey: FOETXNXBDYYFMY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.3, ALogP 3.94, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: CYZINGGSCSCEJL-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 448.57, ALogP 2.49, HBA 5, HBD 0, PSA 91.83, QED 0.63
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(Cl)cn1
InChIKey: LNHIVJMLNPUWPF-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 324.79, ALogP 2.29, HBA 4, HBD 1, PSA 76.13, QED 0.92
Compound (SMILES): Cc1c(NC(=O)c2cc(-n3cnnc3)ccc2Cl)cccc1-c1nc2ccccc2s1
InChIKey: MCVXWJVUIFUNIG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.94, ALogP 5.76, HBA 6, HBD 1, PSA 72.7, QED 0.38
Compound (SMILES): COc1cccc(OCC(=O)NNC(=O)c2cnccn2)c1
InChIKey: ZVZWWYIKKWSYQM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.29, ALogP 0.33, HBA 6, HBD 2, PSA 102.44, QED 0.77
Compound (SMILES): O=C(c1cccc(Cl)c1)C1CCCN(C(=O)c2ccoc2)C1
InChIKey: BRIVAYAPIMMPEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.77, ALogP 3.67, HBA 3, HBD 0, PSA 50.52, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)N(C)C)cc1
InChIKey: OHEMPVYCUWLYEN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.44, ALogP 2.25, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): CCOC(=O)C(NC(=O)N(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F
InChIKey: HHJJXGKDGJKDAG-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 406.43, ALogP 3, HBA 6, HBD 2, PSA 94.46, QED 0.56
Compound (SMILES): CN(C)c1c(F)cc(C(=O)NCc2ccccc2)cc1F
InChIKey: UPYNXALZZLEKIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 290.31, ALogP 2.96, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCc1ccc(C(=O)NNc2ccc(F)cc2)cc1
InChIKey: DLHUVCHQSLIVCO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.3, ALogP 3.15, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)Nc1nc(O)c2c(n1)CCCC2
InChIKey: OMVCIXNVVCWNPY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 249.31, ALogP 2.05, HBA 4, HBD 2, PSA 75.11, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: TWKOQOLSYHDOQN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.49, ALogP 2.33, HBA 5, HBD 2, PSA 93.73, QED 0.7
Compound (SMILES): Cc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
InChIKey: VOXQKMQIUQMXIY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 236.27, ALogP 3.1, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): CC(C)CN=C(S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: HMIYVMJJVLHJGD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.6, ALogP 3.73, HBA 2, HBD 2, PSA 44.7, QED 0.45
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: KVPRBCIDOLBJJL-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 336.44, ALogP 4.98, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): COc1cc2c(cc1Cl)/C(=C\CCN(C)C)c1ccccc1S2.O=S(=O)(O)O
InChIKey: FNNFXGSMIPTVGV-MGAWDJABSA-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 345.9, ALogP 5.2, HBA 3, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2ccc(C)cc2)CC1C
InChIKey: UXONRWXJHLRVMY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.36, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): O=C(NNC(=O)c1ccc(SCC2CCCO2)c([N+](=O)[O-])c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: SIAXQQSYNSUYCY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.89, ALogP 3.5, HBA 8, HBD 2, PSA 153.71, QED 0.35
Compound (SMILES): COc1ccc(C(=O)NCCCn2ccnc2)cc1.Cl
InChIKey: MIOFMRLCFZZCAS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.31, ALogP 1.71, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COc1ccccc1C(c1nnnn1C(C)(C)C)N1CCCCCC1
InChIKey: ORHDJIHMVXRYQO-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 343.48, ALogP 3.4, HBA 6, HBD 0, PSA 56.07, QED 0.85
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)n1CCCO
InChIKey: XIDZPFUUHWAPJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 1.67, HBA 8, HBD 3, PSA 127.31, QED 0.38
Compound (SMILES): Cc1ccc(OCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1
InChIKey: BSWUDCBYUHCHJB-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 376.34, ALogP 1.91, HBA 6, HBD 1, PSA 114.67, QED 0.58
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Cc2nonc2C)c(F)c1
InChIKey: SLNJQBOCFHGXJO-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 420.44, ALogP 3.72, HBA 5, HBD 1, PSA 84.25, QED 0.54
Compound (SMILES): CC(C)C(=O)N1CCC2(CC1)Oc1ccc(F)cc1C(=O)C21CC(c2ccc(Cl)cc2)=NO1
InChIKey: DRFRKBFXLIYSKF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.93, ALogP 4.63, HBA 5, HBD 0, PSA 68.2, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1Cl)C(=O)NCC(c1ccco1)N1CCOCC1
InChIKey: XHGXBJYZEVYYGA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 391.86, ALogP 1.74, HBA 5, HBD 2, PSA 83.81, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CSc3[nH]cnc4ncnc3-4)cc2)c(C)c1
InChIKey: WYBJTSUOVWBNPK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 4.47, HBA 5, HBD 2, PSA 83.56, QED 0.39
Compound (SMILES): CCOC(=O)NCc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIKey: ZLAVKDNLLDAQKO-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 348.42, ALogP 3.04, HBA 4, HBD 2, PSA 84.5, QED 0.84