lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccco1)C2
InChIKey: VMXDNNPWSUQREK-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.34, ALogP 2.63, HBA 5, HBD 1, PSA 81.53, QED 0.68
Compound (SMILES): O=C1Nc2ccccc2C1(O)c1ccccc1
InChIKey: CYPJCGXWLXXEHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 225.25, ALogP 1.87, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCCCNC(=O)C1CC(c2cccc(F)c2)=NO1
InChIKey: UFYYPIZYOXBEAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.3, ALogP 2.24, HBA 3, HBD 1, PSA 50.69, QED 0.83
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2C)c1C
InChIKey: PXUQZPRBLNBYBX-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 285.35, ALogP 4.53, HBA 4, HBD 1, PSA 66.81, QED 0.66
Compound (SMILES): Cc1cc(O)nc(SCC(=O)Nc2nnc(SCc3ccccc3)s2)n1
InChIKey: RWHYSHHUQZTZNO-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 405.53, ALogP 3.37, HBA 9, HBD 2, PSA 100.89, QED 0.35
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCCc4ccccc43)c2cc1C
InChIKey: MQKIRNXRGRXPMV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.4, ALogP 4.36, HBA 3, HBD 0, PSA 33.45, QED 0.66
Compound (SMILES): O=C(O)c1cc(-c2cccs2)nc2ccc(F)cc12
InChIKey: NECNZILGZJOMGJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 273.29, ALogP 3.8, HBA 3, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: JYZGSXWEKCUWPE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.27, ALogP 4.28, HBA 5, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1
InChIKey: YQJXMQKZZXYOLP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 4.14, HBA 3, HBD 0, PSA 52.51, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc[nH]2)c1
InChIKey: ALMCONYDXXYTHU-BQYQJAHWSA-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 254.29, ALogP 2.87, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3F)nc2N)cc1
InChIKey: UZCXGIBFDYIYKW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 343.38, ALogP 3.85, HBA 6, HBD 2, PSA 77.24, QED 0.69
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)N1CCN(c2ccccc2)CC1
InChIKey: UUKQMYQAHYFDEM-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 326.36, ALogP 2.95, HBA 4, HBD 1, PSA 78.72, QED 0.69
Compound (SMILES): Cc1sc(NC(=O)C2CCCCC2)c(C#N)c1-c1ccccc1
InChIKey: JASULDRJKSUGFU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.45, ALogP 5.11, HBA 3, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): COc1ccc(Cc2noc(CN3CCCC(C(=O)c4cccs4)C3)n2)cc1OC
InChIKey: GGXZRUUJTPDIGC-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 427.53, ALogP 3.83, HBA 8, HBD 0, PSA 77.69, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: DWSFKBFSGXDUSH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.31, ALogP 4.28, HBA 4, HBD 2, PSA 67.2, QED 0.55
Compound (SMILES): CN1CCN(c2ncccc2S(=O)(=O)N2CCCCC2)CC1
InChIKey: RZSQISUDYXMHFU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 324.45, ALogP 1.01, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: UZLCFCNHYLPOSJ-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 424.93, ALogP 3.73, HBA 5, HBD 0, PSA 69.46, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(C)oc2C)cc1OC
InChIKey: YEYVTWGRHTZVKG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.36, ALogP 2.89, HBA 4, HBD 1, PSA 60.7, QED 0.89
Compound (SMILES): O=C(NCCc1csc(-c2cccnc2)n1)c1c(F)cccc1F
InChIKey: OLDJIKLISJDQHO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.37, ALogP 3.46, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1ccc(CSCC(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])C(=O)O)cc1
InChIKey: IUDDKOLAYRUJPQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.42, ALogP 3.4, HBA 6, HBD 3, PSA 129.77, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1C[S+]([O-])CC(=O)NCc1ccc2c(c1)OCO2
InChIKey: MWHRWWDGXGKCSG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.91, ALogP 3.6, HBA 6, HBD 1, PSA 96.65, QED 0.56
Compound (SMILES): O=C1OC(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)=C1O
InChIKey: XZDBHIYSKNAYSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.72, ALogP 3.63, HBA 4, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CCOC(=O)c1oc2c(O)c(O)ccc2c(=O)c1-c1nncn1-c1ccccc1
InChIKey: WSZANQHECRGKGG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 393.36, ALogP 2.63, HBA 9, HBD 2, PSA 127.68, QED 0.4
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)CC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: NFGYNUABZFTVDA-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 360.35, ALogP 2.24, HBA 5, HBD 2, PSA 104.58, QED 0.58
Compound (SMILES): O=C(CC1SCCNC1=O)Nc1cccc(Cl)c1
InChIKey: NOVSTNSQVOXPFL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.77, ALogP 1.9, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cn2)o1
InChIKey: DGQPUDXFIFWALJ-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 247.21, ALogP 2.14, HBA 5, HBD 1, PSA 98.27, QED 0.66
Compound (SMILES): CC(C)(C)Nc1nc(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)n1
InChIKey: JMXXWVQWFFRNHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.52, ALogP 2.65, HBA 8, HBD 2, PSA 92.27, QED 0.71
Compound (SMILES): COc1ccc(C2NC(=O)NC(O)(C(F)(F)F)C2C(=O)c2ccccc2)cc1OC
InChIKey: AVZHFFQLDMDZCV-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 424.38, ALogP 2.81, HBA 5, HBD 3, PSA 96.89, QED 0.64
Compound (SMILES): Br.O=C(Cn1c(NCCO)nc2ccccc21)c1ccc(F)cc1
InChIKey: WSPQUUYROFUTQX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.33, ALogP 2.46, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CN(C)CCN(C(=O)CCS(=O)(=O)c1ccccc1)c1nc2c(F)cccc2s1
InChIKey: JQTLSHHPOKDDGD-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 435.55, ALogP 3.19, HBA 6, HBD 0, PSA 70.58, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1
InChIKey: KLIWGRRCWNWNMM-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 402.5, ALogP 3.14, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1
InChIKey: QGXNVCFMUCORAL-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 381.3, ALogP 2.96, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)CC(C)N2C(=O)C1CC1
InChIKey: GTRZKCJAEPIXQU-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 384.5, ALogP 3.59, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CC(C)C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2NC1=O
InChIKey: DPWJRIASYIFDSA-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 339.42, ALogP 1.1, HBA 5, HBD 2, PSA 87.74, QED 0.86
Compound (SMILES): Cc1ccc2c(CC(=O)OCc3csc(C)n3)coc2c1
InChIKey: BMPAUCYSMALJMM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.37, ALogP 3.79, HBA 5, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)COc2ccc(-c3nnco3)cc2)cc1
InChIKey: IGBPUPHMPRQHNI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 379.42, ALogP 3.98, HBA 6, HBD 1, PSA 94.32, QED 0.59
Compound (SMILES): O=C1NC[C@@H](Cc2ccc(O)cc2)N(CCc2cccc(F)c2)C1=O
InChIKey: FDSLKPBYAWERHZ-MRXNPFEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.37, ALogP 1.64, HBA 3, HBD 2, PSA 69.64, QED 0.81
Compound (SMILES): COc1ccc(C(=O)NC(=S)NC(C)C)cc1Br
InChIKey: MBVNCKWMUMLRFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.24, ALogP 2.47, HBA 3, HBD 2, PSA 50.36, QED 0.84
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CCOCC2)c2ccccc2n1
InChIKey: OWEPKHIUSDFPNK-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 314.34, ALogP 1.56, HBA 5, HBD 0, PSA 68.73, QED 0.8
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIKey: IAQYPOZVARWFMG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.49, ALogP 3.31, HBA 8, HBD 1, PSA 70.04, QED 0.57
Compound (SMILES): O=C(CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)Nc1ccc2c(c1)OCO2
InChIKey: VQHDOQMWUCDRNK-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 440.5, ALogP 3.44, HBA 7, HBD 1, PSA 66.93, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)N1CCCC(CCC(=O)NCc2ccc(F)c(F)c2)C1
InChIKey: CPPLMIKJBCYKNE-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 411.45, ALogP 2.35, HBA 4, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C1CCC2S/C(=C/Nc3ccc(C(F)(F)F)cc3)C(=O)N12
InChIKey: VRONHBPHCJBRMR-JXMROGBWSA-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 328.32, ALogP 3.18, HBA 4, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nc3nnc(C)c-3c2N)cc1
InChIKey: LYKAPGLAGVBHCN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.42, ALogP 4.55, HBA 8, HBD 2, PSA 107.95, QED 0.28
Compound (SMILES): Cc1ccc(-c2cnn(-c3cccc(C(F)(F)F)c3)c2N)cc1
InChIKey: MQSVELGCRZRYNB-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 317.31, ALogP 4.45, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2C)n(C)c1=O
InChIKey: NSUKHHHURKZKGK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.3, ALogP 0.18, HBA 8, HBD 1, PSA 86.99, QED 0.74
Compound (SMILES): COC(CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCOCC3)cc21)OC
InChIKey: DSPYKTWDGKZKIW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 443.48, ALogP -0.83, HBA 8, HBD 1, PSA 123.71, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1
InChIKey: OJUKFSXOIPROBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.4, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): CCN1CCN(CCOc2ccccc2-c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LGVIDMGOATYQEZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.44, ALogP 3.37, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3O)CC2)cc1)N1CCOCC1
InChIKey: FNAQITQLNSNPNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 477.58, ALogP 0.98, HBA 8, HBD 2, PSA 102.78, QED 0.58
Compound (SMILES): CC1=NN(c2ccc(C)cc2C)C(=O)C1C(c1cccc(O)c1)C1C(=O)N(c2ccc(C)cc2C)N=C1C
InChIKey: RTZRBGIMGZBUQT-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 508.62, ALogP 5.79, HBA 5, HBD 1, PSA 85.57, QED 0.47
Compound (SMILES): CC1CCN(c2c(NCC3CCC(C(=O)N4CCc5ccccc5C4)CC3)c(=O)c2=O)CC1
InChIKey: WHCQBQVWDIAFEV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.6, ALogP 3.32, HBA 5, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: QLXSTCVSPXYBAT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.32, ALogP 2.53, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): COc1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1
InChIKey: RRHNINYVVGCMPG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.47, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCNC(=O)c1ccccc1SCc1ccccc1
InChIKey: LXCPEFNLQDHPIP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.38, ALogP 3.73, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CCCc1nc2oc3c(O)ncnc3c2c2c1CCCC2
InChIKey: QZKBJAYOGSTPSS-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 283.33, ALogP 3.31, HBA 5, HBD 1, PSA 72.04, QED 0.78
Compound (SMILES): O=C(C1CCCN(Cc2cccnc2)C1)N1CCCCC1.O=C(O)C(=O)O
InChIKey: UBQYVMUMPWWKPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.31, HBA 3, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): COC(=O)c1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O
InChIKey: OPXMZNSFIUHMNP-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 332.38, ALogP 2.56, HBA 7, HBD 1, PSA 89.38, QED 0.39
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1F)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: DQDLQTAZXHYRHW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.52, ALogP 3.23, HBA 7, HBD 1, PSA 102.49, QED 0.39
Compound (SMILES): OC(CN1C2=NCCN2c2ccccc21)c1ccc(Br)cc1
InChIKey: OKYHNGDIQZEBJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.24, ALogP 3.18, HBA 4, HBD 1, PSA 39.07, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: QJFPIEHRLDXLGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.78, ALogP 2.18, HBA 3, HBD 0, PSA 49.85, QED 0.86
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCOCC1
InChIKey: KURLQJFFNXCMSE-KAMYIIQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.92, ALogP 2.79, HBA 5, HBD 0, PSA 49.85, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)C1(c2ccc(Cl)cc2)CCC1
InChIKey: SYCXWNGDGWLWEJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 370.88, ALogP 4.24, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(CNC(=O)c1ccc(Cl)cc1)NCCCn1ccnc1
InChIKey: CJOQEXOCJNDAGW-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 = 10 nM (pChEMBL 8)
Descriptors: MW 320.78, ALogP 1.47, HBA 4, HBD 2, PSA 76.02, QED 0.76
Compound (SMILES): CCC(=O)Nc1cc(C(=O)NCC2CCCN2CC)c(OC)cc1N(C)C
InChIKey: HFISOMDMTMMHBS-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 = 5011872.3 nM (pChEMBL 2.299999952316284)
Descriptors: MW 376.5, ALogP 2.32, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): Clc1cccc(N2CCN(c3nnnn3-c3ccccc3)CC2)c1
InChIKey: NTWRIHFSPMORIL-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 340.82, ALogP 2.64, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1CC2CCC1C2
InChIKey: BCBJZCOPAMTHRP-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 75420 nM (pChEMBL 4.119999885559082)
Descriptors: MW 334.4, ALogP 1.14, HBA 4, HBD 1, PSA 83.55, QED 0.9
Compound (SMILES): O=C(COC(=O)CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(Br)cc1
InChIKey: FPALGGLOPKQMJP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.72, ALogP 3.79, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OCc1ccccc1C#N
InChIKey: FKHYAIKLIUUGMD-VQHVLOKHSA-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 309.32, ALogP 3.24, HBA 4, HBD 1, PSA 79.55, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccsc2)N1
InChIKey: RATVJWNKXTYIHS-ZZXKWVIFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 194.22, ALogP 0.93, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): C=CCc1cccc(CNc2nc3ccccc3n2CCN2CCOCC2)c1O
InChIKey: MPMCDQWHFDJOKI-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 392.5, ALogP 3.41, HBA 6, HBD 2, PSA 62.55, QED 0.58
Compound (SMILES): CCCc1nnc(NC(=O)CCC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1
InChIKey: LWJHGSOOVDAYQY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.62, ALogP 4.12, HBA 6, HBD 1, PSA 78.43, QED 0.56
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3C)ccc2c1=O
InChIKey: FQAQCVPUCHUOCI-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 499.4, ALogP 5.92, HBA 7, HBD 0, PSA 108.88, QED 0.15
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)cc3)c2)cc1
InChIKey: FKPUZYHXERXYHX-QLKAYGNNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.43, ALogP 5.32, HBA 4, HBD 0, PSA 44.76, QED 0.38
Compound (SMILES): COc1ccc(-n2nc3c(N4CCC(C(=O)NCCc5ccco5)CC4)nnc(C)c3c2C)cc1
InChIKey: YYYUBXZBKQPMPY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 474.57, ALogP 3.61, HBA 8, HBD 1, PSA 98.31, QED 0.44
Compound (SMILES): Cc1ccccc1OCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)n1C
InChIKey: PDFWNUSPUQQXBV-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 412.47, ALogP 3.16, HBA 8, HBD 1, PSA 87.5, QED 0.6
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: RLQBEUGCQYIXBG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.39, ALogP 1.93, HBA 8, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): Cc1c(C(=O)O)cnc2cc(-c3ccc(Cl)cc3)nn12
InChIKey: KTEJCXHMVKKPBM-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 287.71, ALogP 3.06, HBA 4, HBD 1, PSA 67.49, QED 0.79
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1onc2c1CCCC2
InChIKey: WUZIJPGCMZHMKD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.34, ALogP 3.96, HBA 3, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Cc1sc2c(c1C)CN(CCN1CCOCC1)CN2C(=O)c1ccccc1
InChIKey: KCANVYMKDIKNPJ-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 385.53, ALogP 3.12, HBA 5, HBD 0, PSA 36.02, QED 0.81
Compound (SMILES): COc1ccccc1CCNC(=O)CSc1ccc(-c2cccs2)nn1
InChIKey: NCICDAVMSDQPPV-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 385.51, ALogP 3.66, HBA 6, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): Cc1cccc2cc(C3CC(c4cccs4)=NN3C(=O)CCC(=O)O)c(Cl)nc12
InChIKey: FOANBJOTFCVPGN-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 427.91, ALogP 4.8, HBA 5, HBD 1, PSA 82.86, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1Cl
InChIKey: SGNUJMAIJUHUOJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.95, ALogP 3.45, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCCCN(C(=O)c1cnc2n(c1=O)CCS2)c1ccccc1
InChIKey: PQSPUXUAVQYJEE-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 329.43, ALogP 2.8, HBA 5, HBD 0, PSA 55.2, QED 0.79
Compound (SMILES): Cc1c(O)ccoc1=O
InChIKey: BANRXGCIPOQDMR-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 126.11, ALogP 0.65, HBA 3, HBD 1, PSA 50.44, QED 0.55
Compound (SMILES): CCOc1ccccc1OCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: HWZCWWONCJCWPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.21, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)Sc1nnc(C)s1
InChIKey: DLRNHCYYUVCKLQ-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 433.58, ALogP 4.87, HBA 8, HBD 1, PSA 81.18, QED 0.42
Compound (SMILES): O=C(CCC(=O)N1CCN(c2ccc(O)cc2)CC1)c1cccs1
InChIKey: MSUKWTIJCGOBAD-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 344.44, ALogP 2.77, HBA 5, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)c2cccnc2)cc1OCC(C)C
InChIKey: TWWQBOAIDWSADL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.36, ALogP 3.38, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): O=C(COC(=O)CNS(=O)(=O)c1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: IDVNEFQSHSZFOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.5, ALogP 1.59, HBA 5, HBD 2, PSA 101.57, QED 0.67
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)NNC(=O)Nc1ccc2c(c1)OCO2
InChIKey: REGGQJMXLXZGCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.75, ALogP 2.6, HBA 4, HBD 3, PSA 88.69, QED 0.73
Compound (SMILES): CC(=O)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: IYAJNLOVCXPOFI-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 260.32, ALogP 3.04, HBA 4, HBD 0, PSA 45.81, QED 0.83