lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccc(/C=C/c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: QXZFOHNXEWEZHY-QHHAFSJGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.31, ALogP 4.34, HBA 5, HBD 2, PSA 97.97, QED 0.6
Compound (SMILES): CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: VMCGVPZYPZIWED-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 537.66, ALogP 4.84, HBA 7, HBD 0, PSA 90.71, QED 0.3
Compound (SMILES): O=C(CCC(=O)c1ccccc1)Nc1cccnc1
InChIKey: IBZIENNCLMHLKC-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 254.29, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(C)c4)o3)c2)cc1OC
InChIKey: NZNDHONHDGUXHY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 429.48, ALogP 4.91, HBA 6, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): CCN(CC)C(=S)SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QDQFZAUPRRARDY-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 340.56, ALogP 3.43, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1cccc(Nc2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)c1
InChIKey: JDTQTITVZHRXEY-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 395.42, ALogP 4.26, HBA 7, HBD 1, PSA 81.41, QED 0.45
Compound (SMILES): CCCc1nc(SCC(=O)NCC2CCCO2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: PSEAYZCMAVMHHF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 407.5, ALogP 0.37, HBA 9, HBD 1, PSA 108.11, QED 0.52
Compound (SMILES): COc1ccc(CCNC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)cc1
InChIKey: SBSHGMSNJGRQMO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.53, ALogP 3.58, HBA 6, HBD 2, PSA 84.34, QED 0.62
Compound (SMILES): O=S(=O)(Nc1ncnc2sc3c(c12)CCC3)c1cc(F)ccc1F
InChIKey: XWILXOSSWSVUBJ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.4, ALogP 3.26, HBA 5, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1
InChIKey: VQQGQOFJSQIRDD-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 413.47, ALogP 2.25, HBA 7, HBD 1, PSA 80.34, QED 0.7
Compound (SMILES): Cc1ccc2[nH]c(CNC(=O)c3ccccc3F)cc2c1
InChIKey: GJGAPMZGCZTHMU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 282.32, ALogP 3.55, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): Cc1cccc(C(=O)N2CC(=O)Nc3ccc(F)cc3C2c2ccc(F)cc2)c1
InChIKey: TZFJQWHEVUAOES-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 392.41, ALogP 4.46, HBA 2, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): Nc1ccc(-c2nc3ccc(C(=O)O)cc3s2)cc1
InChIKey: LTPKGLBZIVLTAJ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.31, ALogP 3.24, HBA 4, HBD 2, PSA 76.21, QED 0.7
Compound (SMILES): C=CCNC(=S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: PXHHYTJPZZGXLL-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 346.45, ALogP 2.41, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: KPGNSFQMOGBEIJ-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 346.45, ALogP 2.51, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccncc2)c1C
InChIKey: WWGCOWUUSPGSLG-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 440.5, ALogP 2.34, HBA 7, HBD 2, PSA 115.83, QED 0.48
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)sc2ncn(CC(=O)N3CCCCC3)c(=O)c12
InChIKey: VZMAPXCWRUMEOB-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 410.5, ALogP 3.03, HBA 6, HBD 1, PSA 84.3, QED 0.72
Compound (SMILES): Cc1cc2c(cc1C)NC(=O)CC(C(F)(F)C(F)(F)C(F)(F)F)=N2
InChIKey: STKRDLVYJCQWDA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.24, ALogP 4.55, HBA 2, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): Oc1c(Br)cc(C2NC(c3ccccc3Cl)=NO2)cc1Br
InChIKey: RUZNNFFRWPDTFQ-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 432.5, ALogP 4.55, HBA 4, HBD 2, PSA 53.85, QED 0.73
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: IMURLUBIDTVTPB-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 368.31, ALogP 2.72, HBA 7, HBD 0, PSA 136.02, QED 0.34
Compound (SMILES): Cc1ccc(C(c2nnnn2CCc2ccccc2)N2CCC(C)CC2)cc1.Cl
InChIKey: PFLYGVUZSNXEFV-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 375.52, ALogP 4.05, HBA 5, HBD 0, PSA 46.84, QED 0.65
Compound (SMILES): CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(OC)cc2)[n+]2cc(C)ccc12
InChIKey: ZIEAUCSIWQFRON-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.53, ALogP 4.09, HBA 5, HBD 1, PSA 56.59, QED 0.37
Compound (SMILES): N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1
InChIKey: GIAVKNUIFAOEHQ-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 286.29, ALogP 1.51, HBA 6, HBD 1, PSA 109.29, QED 0.92
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)NC3CCC(C)CC3)c(C)o2)cc1
InChIKey: YWBQCZLPBJHBLK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 388.53, ALogP 3.9, HBA 4, HBD 1, PSA 78.19, QED 0.76
Compound (SMILES): CCCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)O
InChIKey: PFWOPTMGKWBPBJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 4.07, HBA 5, HBD 2, PSA 109.75, QED 0.57
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: PGVVGQBFBRSXFA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.71, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.84
Compound (SMILES): CCOc1cc(C(C(=O)NCC2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)ccc1O
InChIKey: VCRWTQYKKQLCRK-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 586.65, ALogP 3.56, HBA 9, HBD 3, PSA 147.91, QED 0.24
Compound (SMILES): CCOCCc1nnc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)s1
InChIKey: ASRZAZIMWODDHP-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 378.45, ALogP 2.2, HBA 7, HBD 1, PSA 97.56, QED 0.74
Compound (SMILES): O=C(CCSc1nc2ccccc2o1)N1CCOCC1
InChIKey: BXNQOVGSSKZNEQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.36, ALogP 2.17, HBA 5, HBD 0, PSA 55.57, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1ccc(Cl)cc1N
InChIKey: LAHHBAVOMCLJRP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.79, ALogP 2.74, HBA 4, HBD 1, PSA 72.63, QED 0.67
Compound (SMILES): CC(=O)CCc1c(C)nc2ccccc2c1O
InChIKey: JJTBQQQQMUTHSW-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 229.28, ALogP 2.77, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)COC(=O)c2ccncc2)CC1)c1ccncc1
InChIKey: LTQDTBGPGGKFAD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.4, ALogP 0.16, HBA 8, HBD 0, PSA 119, QED 0.62
Compound (SMILES): Cn1c(SCc2ccccc2F)nnc1-c1ccccn1
InChIKey: NEPHUDIZQDBCFH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.36, ALogP 3.31, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): COCCCNc1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: NWPOZZCCVUJLRZ-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 392.5, ALogP 3.99, HBA 7, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1cccc(O)c1
InChIKey: KBXTXHODLWEVEK-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.34, ALogP 3.76, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): COC(=O)C1=NN(c2ccc(Cl)cc2)C2C(=O)N(c3ccccc3OC)C(=O)C12
InChIKey: QAVKCTBJJVXIIA-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 413.82, ALogP 2.26, HBA 7, HBD 0, PSA 88.51, QED 0.56
Compound (SMILES): COc1ccccc1Nc1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: KVAMKHNDBJGBRB-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 409.49, ALogP 5.19, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(C)cc2)c(OCC)cc1N=C(S)NCCCN1CCOCC1
InChIKey: HAQGYKSEKAHDRK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.67, ALogP 4.27, HBA 6, HBD 3, PSA 84.42, QED 0.18
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCCC2)cc1
InChIKey: YGKCAELVFMBBMB-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 334.37, ALogP 1.03, HBA 5, HBD 2, PSA 93.73, QED 0.73
Compound (SMILES): O=S(=O)([O-])CCC[N+]1(CC#Cc2ccccc2)CCCCC1
InChIKey: QRFKUHBGFDJVKE-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 321.44, ALogP 1.97, HBA 3, HBD 0, PSA 57.2, QED 0.47
Compound (SMILES): CC(NC(=O)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)o1)c1ccc2c(c1)OCCO2
InChIKey: WUDTWWRWJAOHNV-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 461.92, ALogP 4.17, HBA 6, HBD 1, PSA 94.84, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: JBOCAMOEPBWTLB-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 367.45, ALogP 3.26, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccccc2Sc2ncnc3sc(C)c(C)c23)cc1
InChIKey: CRGGMAZZGAVJDH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.56, ALogP 5.91, HBA 6, HBD 1, PSA 71.95, QED 0.31
Compound (SMILES): Cc1noc2ncnc(Sc3ccc(Br)cc3)c12
InChIKey: ARAJFNNRUIILLN-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 322.19, ALogP 3.84, HBA 5, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): Cc1sc2ncn(CC(=O)NCCCC(=O)N3CCCCC3)c(=O)c2c1C
InChIKey: SXAOTEGRMUBXAI-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.51, ALogP 1.98, HBA 6, HBD 1, PSA 84.3, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2-c2ccccc2)cc1
InChIKey: QQPQCAVPXKASKQ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.43, ALogP 2.68, HBA 7, HBD 2, PSA 93.45, QED 0.5
Compound (SMILES): Cn1c(O)cc(=O)nc1SCC(=O)Nc1ccc(Br)cc1
InChIKey: VBPQJIOARNOJFR-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 370.23, ALogP 1.98, HBA 6, HBD 2, PSA 84.22, QED 0.64
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N(C)c3ccc(OC)cc3OC)ccc21
InChIKey: VIEAJPNGGFRJMO-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 404.49, ALogP 2.83, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): COc1cc(NC(=O)c2cccs2)cc(OC)c1
InChIKey: BIDIAQAIXYPRDY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 263.32, ALogP 3.02, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CON(C)c1nc(Oc2ccc(O)nn2)nc(N(C)C)n1
InChIKey: BEWORRMEYOOQIN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.29, ALogP 0.22, HBA 10, HBD 1, PSA 109.62, QED 0.77
Compound (SMILES): COc1ccc(OCCSc2n[nH]c(N)n2)cc1
InChIKey: JTWZFFCUAWGQAU-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 266.33, ALogP 1.57, HBA 6, HBD 2, PSA 86.05, QED 0.61
Compound (SMILES): C/C=C/c1ccc(OCCn2cncn2)c(OC)c1
InChIKey: XOYVAMKGLQEHKA-ONEGZZNKSA-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 259.31, ALogP 2.4, HBA 5, HBD 0, PSA 49.17, QED 0.8
Compound (SMILES): CC(=O)NNC(=O)c1csc(-c2csc(C)n2)n1
InChIKey: GDRVJWIRMILIPY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.35, ALogP 1.36, HBA 6, HBD 2, PSA 83.98, QED 0.81
Compound (SMILES): COc1cc(C)c(CNc2cccc(C)c2)cc1C
InChIKey: LULHVGICRDFCII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.36, ALogP 4.23, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCC1CCCCN1Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)o1
InChIKey: SVULNGAEWAIQRI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 433.53, ALogP 2.97, HBA 7, HBD 1, PSA 97.69, QED 0.62
Compound (SMILES): CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: ZAJPYVAUTABYRM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.59, ALogP 2.7, HBA 7, HBD 1, PSA 109.85, QED 0.61
Compound (SMILES): Cc1cc(S(=O)(=O)NCc2ccncc2)c(C)cc1Br
InChIKey: OIELQPQJJUTQRQ-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 355.26, ALogP 2.94, HBA 3, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): CCSc1cc(N2CCCC2)nc(-c2ccccc2Cl)n1
InChIKey: CKXIFAGCSXPJGS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.86, ALogP 4.51, HBA 4, HBD 0, PSA 29.02, QED 0.61
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1ccccc1Cl
InChIKey: UBHOBUAJLNUTIK-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 300.71, ALogP 3.04, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(CCC(=O)Nc1ccccc1)NNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: LUPUEALKMIFKEZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 381.84, ALogP 2.07, HBA 4, HBD 3, PSA 104.37, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccsc2[N+](=O)[O-])c(OC)c1
InChIKey: YNAXYFYEHPXECK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.46, ALogP 3.12, HBA 7, HBD 1, PSA 90.7, QED 0.41
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)Nc3cc(OCC)ccc3OCC)ccc21
InChIKey: FHZSCVZLJZFKHT-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 464.5, ALogP 2.76, HBA 9, HBD 1, PSA 126.07, QED 0.45
Compound (SMILES): CC(C)Nc1oc(Cc2cccc3ccccc23)nc1C#N
InChIKey: KSKUJDSOSQDGJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.35, ALogP 4.11, HBA 4, HBD 1, PSA 61.85, QED 0.79
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CCc1c[nH]c2ccccc12
InChIKey: JTDQLNFACJTUAC-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 385.41, ALogP 3.87, HBA 2, HBD 2, PSA 65.2, QED 0.65
Compound (SMILES): Brc1c(CSc2nncc3ccccc23)nc2ccccn12
InChIKey: ISYFAJIQYMVNDD-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.26, ALogP 4.33, HBA 5, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): C=CCNC(=S)NNC(=O)CSc1nc2ccccc2s1
InChIKey: QFIPMRPDTSNUAU-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 338.48, ALogP 2.07, HBA 5, HBD 3, PSA 66.05, QED 0.34
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: ZURWWOYAHFHQRR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.39, ALogP 2.49, HBA 5, HBD 0, PSA 75.92, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCCCN1Cc1ccc(OCCO)cc1
InChIKey: JZRVELCAXWJUOL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.54, ALogP 4.24, HBA 6, HBD 2, PSA 83.92, QED 0.51
Compound (SMILES): COc1ccc(Cc2c(O)nc(S)nc2O)cc1
InChIKey: BPZPVOXACWDGDR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 264.31, ALogP 1.78, HBA 6, HBD 3, PSA 75.47, QED 0.58
Compound (SMILES): Cn1c(CNC(=O)CCNC(=O)c2ccccc2)cc(=O)n(C)c1=O
InChIKey: SGNYEVQKCSZENN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 344.37, ALogP -0.48, HBA 6, HBD 2, PSA 102.2, QED 0.74
Compound (SMILES): O=C(CCNc1cccc(F)c1)c1cc2ccccc2o1
InChIKey: DPGLIQPJRHMIDO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.3, ALogP 4.26, HBA 3, HBD 1, PSA 42.24, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3cc(OC)c(O)c(OC)c3)CC2)cc1.O=C(O)C(=O)O
InChIKey: HTXJQJYRNWSBMP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.5, ALogP 1.92, HBA 7, HBD 1, PSA 88.54, QED 0.73
Compound (SMILES): CCOC(=O)CC1=C(C#N)C(c2cccnc2)C(C(=O)OCC)=C(N)O1
InChIKey: DNBKYYNDOFWJRK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.37, ALogP 1.66, HBA 8, HBD 1, PSA 124.53, QED 0.76
Compound (SMILES): OC1=C2C(=Nc3ncnn3C2c2ccccc2)CC(c2cccs2)C1
InChIKey: JFNNVHXBXRIYSL-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 348.43, ALogP 4.4, HBA 6, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): C1CNC(C23CC4CC(CC(C4)C2)C3)=N1
InChIKey: ULJRIIBCZFQSPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 204.32, ALogP 2.2, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): Oc1ccc(-c2cnns2)c(O)c1
InChIKey: YVEJPRUKFCGORH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 194.22, ALogP 1.62, HBA 5, HBD 2, PSA 66.24, QED 0.72
Compound (SMILES): CCC1=NN2C(=N)/C(=C/c3c[nH]c4ccccc34)C(=O)N=C2S1
InChIKey: LWZKCJJGUJVMLL-HGWDMYKUSA-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 323.38, ALogP 3.2, HBA 4, HBD 2, PSA 84.67, QED 0.83
Compound (SMILES): CCCCc1c(O)n2c(nc1=O)sc1cc(OC)ccc12
InChIKey: FYPJIFUKPUSKSC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.37, ALogP 2.97, HBA 6, HBD 1, PSA 63.83, QED 0.8
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCN(C)CC2)cc1
InChIKey: YKGGGYUVBCQVPI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.47, ALogP 3.85, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): [O-][n+]1onc2c3c4c(n(O)c3ccc21)CCCC4
InChIKey: IAQHHOVURYLXBB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 245.24, ALogP 1.53, HBA 5, HBD 1, PSA 78.13, QED 0.48
Compound (SMILES): Cc1cccc(CCN(Cc2cc3cccc(C)c3nc2O)C(=O)N2CCOCC2)c1
InChIKey: BGGOISCVDCLZFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.53, ALogP 4.05, HBA 4, HBD 1, PSA 65.9, QED 0.68
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12
InChIKey: YAOMOSXQTPFPEV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 396.4, ALogP 3.43, HBA 6, HBD 2, PSA 99.03, QED 0.66
Compound (SMILES): CC(C)(C)C1CCC(=NNC(=O)CC(=O)NCc2ccccc2)CC1
InChIKey: FLHTWBMIZZKIKE-XLNRJJMWSA-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 343.47, ALogP 3.4, HBA 3, HBD 2, PSA 70.56, QED 0.64
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccccc2)cc1Cl
InChIKey: KDCMMDSMXDJZQG-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. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 414.89, ALogP 3.49, HBA 5, HBD 1, PSA 70.08, QED 0.7
Compound (SMILES): CCC(C)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: XPZCULVCKWTPTD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.31, ALogP 4.05, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CN(C)C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: XWZGPOGBALZOMY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.45, ALogP 3.26, HBA 6, HBD 1, PSA 84.94, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc2ccccc12
InChIKey: ZLJMUFISMCNZKZ-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 340.29, ALogP 3.14, HBA 6, HBD 1, PSA 111.68, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)/C(=C/c2cccs2)c2cccs2)cc1
InChIKey: HCCIEACLSJCKIP-LFIBNONCSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 17081 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.55, ALogP 3.18, HBA 7, HBD 2, PSA 115.56, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c(OC)c1
InChIKey: UAINJHLZHAAFJQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 371.36, ALogP 2.95, HBA 5, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): CCC(C)NC(=O)Cn1cc2c(n1)CCC(C)C2
InChIKey: OMBWNPPMZGQQJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.36, ALogP 1.92, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Cn1c(NC(=O)c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O
InChIKey: OVQMMRLLQGDWGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.27, ALogP 0.06, HBA 7, HBD 1, PSA 91.56, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc(C)n2-c1ccccc1
InChIKey: AEUCZQDDOWUIAW-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.32, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.77