lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C2\SC(=O)NC2=O)c1C
InChIKey: FSBYPVHAUHIHDK-NVNXTCNLSA-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 356.4, ALogP 3.42, HBA 5, HBD 2, PSA 88.4, QED 0.82
Compound (SMILES): CC1CCCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)C1
InChIKey: SEURDONILXFGPZ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 444.94, ALogP 3.64, HBA 5, HBD 1, PSA 83.55, QED 0.78
Compound (SMILES): CCCCCNc1nc(-c2ccccc2)cs1
InChIKey: WAYVWYUXTGEBNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.38, ALogP 4.41, HBA 3, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CCOC(=O)c1ccccc1N=C(S)N1CC(C)CC(C)C1
InChIKey: LUDCJZFHHCUOKD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.46, ALogP 3.76, HBA 3, HBD 1, PSA 41.9, QED 0.4
Compound (SMILES): C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OC)cc1
InChIKey: DBYOIXJDEDKIPS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.44, ALogP 2.19, HBA 7, HBD 1, PSA 99.13, QED 0.4
Compound (SMILES): O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(F)cc1)=N2
InChIKey: DXJJUAJAYPLCIW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 490.31, ALogP 3.81, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): COc1ccc(C(C)=O)cc1COC(=O)c1c(C)nn(-c2ccccc2)c1C
InChIKey: DGGARRKMFGGYOD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 4.06, HBA 6, HBD 0, PSA 70.42, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1
InChIKey: VFSOHMZICXMFJU-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 361.42, ALogP 3.56, HBA 5, HBD 2, PSA 84.86, QED 0.87
Compound (SMILES): CC1=CC(=C2C(=O)c3ccccc3C2=O)C=C(C)N1Cc1ccco1
InChIKey: MHXSZWHQYPAFRO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.37, ALogP 4.28, HBA 4, HBD 0, PSA 50.52, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCCN2CCCC2)CC1
InChIKey: GAYYQWIDKZEVLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.48, ALogP 0.65, HBA 4, HBD 1, PSA 69.72, QED 0.74
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(c2ccc(Br)cc2)C1=O
InChIKey: CHDRVAGMAVGMPD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.27, ALogP 3.27, HBA 4, HBD 1, PSA 77.92, QED 0.33
Compound (SMILES): Cc1noc(C)c1CCC(=O)NC1CCCN(Cc2ccc(CC(C)C)cc2)C1
InChIKey: FYBGMJFBMMPNGE-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 397.56, ALogP 4.2, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCCC1
InChIKey: GUFOXFGOAZJHND-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.87, ALogP 4.87, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Nc1cc(Cl)ccc1C(=O)OCC(=O)NC1CCS(=O)(=O)C1
InChIKey: WHNMZXGQJQPJJK-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 346.79, ALogP 0.38, HBA 6, HBD 2, PSA 115.56, QED 0.6
Compound (SMILES): C=CCn1c(S)nnc1-c1ccc(F)cc1
InChIKey: DMSRFFUUYVAHRE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.29, ALogP 2.56, HBA 4, HBD 1, PSA 30.71, QED 0.65
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCCO4)CC2=O)cc1
InChIKey: FBVNPSFBODNCJW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 2.76, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): Cc1cc(NC(=O)c2c(Br)c(C)nn2C)no1
InChIKey: YSNMJLGGIXAPFQ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 299.13, ALogP 2.04, HBA 5, HBD 1, PSA 72.95, QED 0.92
Compound (SMILES): Cc1ccc(-n2c(=S)[nH]c3c(oc4ccccc43)c2=O)cc1
InChIKey: LCFRXYNGFSBFGV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.36, ALogP 4.1, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC=C(C)C)o1
InChIKey: NFBCIGQDDFEKTM-LBPRGKRZSA-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 373.54, ALogP 4.45, HBA 7, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): O=C(c1ccc(COc2ccccc2[N+](=O)[O-])o1)N1CCCCC1
InChIKey: SEYSDTLNIFMGOX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.34, ALogP 3.39, HBA 5, HBD 0, PSA 85.82, QED 0.62
Compound (SMILES): O=C(NCc1ccco1)Oc1ccccc1
InChIKey: VVSQIDMBJAISPY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 217.22, ALogP 2.57, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): COc1cc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2ccncc2)ccc1O
InChIKey: RUMYWCRTFTZLLG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.42, ALogP 3.65, HBA 6, HBD 1, PSA 92.87, QED 0.55
Compound (SMILES): Cc1cccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c1
InChIKey: XLUQNZLXBPPCJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.43, ALogP 2.8, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): O=C1CN(c2ccccc2)C(=S)N1C(=O)c1ccccc1
InChIKey: GWMWNIPOHDICEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.35, ALogP 2.46, HBA 3, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2cccs2)c2nc3ccccc3nc12
InChIKey: ONLZOEOBFXLYRS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.42, ALogP 2.53, HBA 7, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): N=C1/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12
InChIKey: NXVLUZVMQGFUFA-SCORJZKRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.47, ALogP 4.95, HBA 5, HBD 2, PSA 106.96, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1c(Br)cnn1C
InChIKey: XYYBJSKSSQHQGS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.16, ALogP 2.22, HBA 5, HBD 1, PSA 73.22, QED 0.87
Compound (SMILES): CC(Sc1nc2ccccc2s1)C(=O)N1CCOCC1
InChIKey: ZSEBEKGQCODPJX-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 308.43, ALogP 2.64, HBA 5, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c(C)n1C
InChIKey: JSIMIGHUIYWTAD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.41, ALogP 2.3, HBA 8, HBD 1, PSA 85.83, QED 0.57
Compound (SMILES): O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1)N1CCN(c2ccccn2)CC1
InChIKey: MACYBGGEQBZETD-OUKQBFOZSA-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 469.98, ALogP 4.95, HBA 5, HBD 0, PSA 54.26, QED 0.39
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccccc3F)ccc12
InChIKey: JFSXFAJCPFVYNW-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 356.35, ALogP 3.84, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): CCCCN=C(S)NN(c1ccccc1)c1ccccc1
InChIKey: HUAUEHAQZCADIY-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 299.44, ALogP 4.42, HBA 2, HBD 2, PSA 27.63, QED 0.27
Compound (SMILES): Cc1nc(C(=O)NNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1
InChIKey: XRBSNFUMHQZHQT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.27, ALogP 3.8, HBA 6, HBD 2, PSA 97.12, QED 0.64
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: PKRVKIZPJPPOED-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.34, ALogP 1.98, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ccc(-c3ccccn3)nn2)cc1
InChIKey: MECJRHWRDSEQHV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 324.37, ALogP 3.74, HBA 6, HBD 0, PSA 81.81, QED 0.4
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NCc2ccc(F)cc2)n1
InChIKey: KGOXTNWYFSRSPQ-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 511.5, ALogP 4.18, HBA 6, HBD 1, PSA 98.25, QED 0.34
Compound (SMILES): CC(C)(C)SCCNC(=O)CSCc1ccc([N+](=O)[O-])cc1
InChIKey: MLHLJZIVOOXIRZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.49, ALogP 3.48, HBA 5, HBD 1, PSA 72.24, QED 0.44
Compound (SMILES): COc1ccc(C2CC(c3ccccc3O)=NN2C(=O)c2ccccc2)cc1OC
InChIKey: NCTZNXQQLNRIJV-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 402.45, ALogP 4.4, HBA 5, HBD 1, PSA 71.36, QED 0.69
Compound (SMILES): Cc1ccc(N(CC(=O)NC2CCCCC2)C(=O)CNC(=O)c2cccs2)cc1
InChIKey: IMLHIDPAZRUTKZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.54, ALogP 3.27, HBA 4, HBD 2, PSA 78.51, QED 0.73
Compound (SMILES): COC(=O)C1(C)CN(S(=O)(=O)c2ccc(C)cc2)c2cc(OC)ccc2C1=O
InChIKey: ZEWKBBONWLLXRC-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 403.46, ALogP 2.57, HBA 6, HBD 0, PSA 89.98, QED 0.58
Compound (SMILES): Sc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: LXFBSCKJEIVRGP-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 227.74, ALogP 3.75, HBA 3, HBD 1, PSA 12.89, QED 0.73
Compound (SMILES): CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCOC(C)C
InChIKey: WVDFBJRPJBJNQJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.48, ALogP 2.44, HBA 6, HBD 1, PSA 73.22, QED 0.42
Compound (SMILES): O=C(Nc1cccc(F)c1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: REXWRCHHNRDXJE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.34, ALogP 3.04, HBA 4, HBD 2, PSA 71.33, QED 0.75
Compound (SMILES): c1nc2nc[nH]c(NC3CCCCCC3)c-2n1
InChIKey: HWFPCEOCXDTMFC-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 231.3, ALogP 2.44, HBA 4, HBD 2, PSA 66.49, QED 0.78
Compound (SMILES): Cc1ccc(OCC(=O)NN=C2c3ccccc3-c3ccccc32)cc1
InChIKey: UDVCFCBYJDMGSY-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 342.4, ALogP 3.92, HBA 3, HBD 1, PSA 50.69, QED 0.57
Compound (SMILES): O=C(NCC1CCCO1)C1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: BZNOOGHGPUYJBV-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 362.39, ALogP 1.89, HBA 5, HBD 2, PSA 113.81, QED 0.61
Compound (SMILES): CCO.CCO/C(O)=C1\C(C)=Nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1
InChIKey: FNLVNNISKSSSJW-MHJOWNCHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.58, ALogP 5.4, HBA 9, HBD 2, PSA 120.44, QED 0.25
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C2=NN=C(Nc3ccc(OCC)cc3)SC2)c1C
InChIKey: VXNVRTDYAKCXNC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.5, ALogP 4.13, HBA 7, HBD 2, PSA 88.07, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cccnc3SCc3cccc(Br)c3)CC2)cc1
InChIKey: HETVARGYCHSKGE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.45, ALogP 5.11, HBA 5, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCc2csc(-c3ccccc3)n2)cc1
InChIKey: LGHIMCHJGJWTOK-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.44, ALogP 3.59, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): Cn1cc(Br)c(C(=O)NNC(=O)Nc2ccccc2C(F)(F)F)n1
InChIKey: ZXEJZKIAJOBVKK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.16, ALogP 2.67, HBA 4, HBD 3, PSA 88.05, QED 0.67
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)c1cccc(C(F)(F)F)c1
InChIKey: GZIXYJJNTSOATP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.47, ALogP 2.96, HBA 4, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1
InChIKey: IKLYFNRAFUCZMD-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 453.76, ALogP 5.88, HBA 5, HBD 1, PSA 69.04, QED 0.52
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)OCC)c2ccccc21
InChIKey: FLEOLOUMHYISPH-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 273.29, ALogP 3.77, HBA 5, HBD 1, PSA 76.18, QED 0.68
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1
InChIKey: BTIXDEWCLGIGLT-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 443.53, ALogP 4.2, HBA 6, HBD 2, PSA 110.53, QED 0.48
Compound (SMILES): CCN(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCS(=O)(=O)C1
InChIKey: RYYLDDMIVCCKEG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.47, ALogP -1.99, HBA 11, HBD 0, PSA 142.57, QED 0.47
Compound (SMILES): CCOC(=O)c1oc2ccccc2c1CN1CCCCC1.Cl
InChIKey: CJNVWTCRZDCHPD-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 287.36, ALogP 3.6, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): Fc1ccc(NC(S)=NCCc2ccccn2)cc1
InChIKey: GRFXYHJMEXUQOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.35, ALogP 3.16, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CC1CCN(C(=O)CN(C2CCCCC2)S(C)(=O)=O)CC1
InChIKey: MZBTWIPNUVSTPE-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 316.47, ALogP 1.84, HBA 3, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): CCN(CC)C(=O)COc1cc(C)c(Cl)c(C)c1
InChIKey: XJCDFYKCZYGGAA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.77, ALogP 3.2, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC(=O)N1CCSc2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc21
InChIKey: HFBSWMIYZUBOSP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.95, ALogP 3.32, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1
InChIKey: GLLPKHYTJITZES-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 390.51, ALogP 2.68, HBA 4, HBD 2, PSA 95.16, QED 0.84
Compound (SMILES): NC(=O)C1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1
InChIKey: MNPYUVYPXPTXGF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.31, ALogP 3.58, HBA 3, HBD 1, PSA 59.47, QED 0.81
Compound (SMILES): COc1cc(-c2[nH]ncc2CN2CCc3sccc3C2)cc(OC)c1OC
InChIKey: XXXPNQLUSYOHPT-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.49, ALogP 3.72, HBA 6, HBD 1, PSA 59.61, QED 0.7
Compound (SMILES): Cc1cccc(N2C(=O)/C(=C\NN3CCOCC3)C(=O)NC2=S)c1
InChIKey: XSBLBVFISOIEEE-RAXLEYEMSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.41, ALogP 0.46, HBA 6, HBD 2, PSA 73.91, QED 0.47
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)NC1=NCCS1
InChIKey: VGDZCVFWHKUYBQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.37, ALogP 1.28, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): O=C(CNc1ccccc1C(=O)O)c1ccccc1
InChIKey: YGBFEWLCGGNVON-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 255.27, ALogP 2.68, HBA 3, HBD 2, PSA 66.4, QED 0.81
Compound (SMILES): O=c1c2cc3ccccc3n2cnn1Cc1ccccc1F
InChIKey: HTUBSSQZKJHCRB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 2.84, HBA 4, HBD 0, PSA 39.3, QED 0.57
Compound (SMILES): Cn1cc(CN2CCN(Cc3ccccc3)C(CCO)C2)c(-c2ccccc2)n1
InChIKey: YWVOIDLITDZIKP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.53, ALogP 3.16, HBA 5, HBD 1, PSA 44.53, QED 0.67
Compound (SMILES): COCCNC(=O)COc1ccccc1Cl
InChIKey: BEYXNJKMLCIXLW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 243.69, ALogP 1.48, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: AXMOCFQZWXVXDQ-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 424.86, ALogP 3.64, HBA 6, HBD 0, PSA 106.82, QED 0.31
Compound (SMILES): CN(C)CCOc1ncnc2c1oc1ccccc12
InChIKey: BDAAPZPARUQZGV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 257.29, ALogP 2.32, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\c3cccs3)C(=O)NC2=S)cc1
InChIKey: GINUOIYBXJCKOP-UVTDQMKNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.44, ALogP 2.98, HBA 5, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c1
InChIKey: UPTDKHXVIIBWJS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.22, ALogP 4.52, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1ccccc1
InChIKey: MFZHTTMGYRNZIK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.42, ALogP 4.07, HBA 4, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OXDBWPJPMNEXRQ-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 326.42, ALogP 1.24, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)C(C)(C)C
InChIKey: PJWZVAPPKMPZAW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.32, ALogP 2.05, HBA 4, HBD 0, PSA 60.44, QED 0.76
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)CC1
InChIKey: ZXTZVIZDAWLDNC-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 380.49, ALogP 2.77, HBA 6, HBD 0, PSA 76.57, QED 0.75
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(O)cc1)N1CCc2ccccc2C1.Cl
InChIKey: VLIWPFUHSAHGRO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.49, ALogP 3.67, HBA 6, HBD 1, PSA 67.07, QED 0.73
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: AZGOCSUMCIHMMY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 4.21, HBA 3, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): COc1ccc(C(CCNCc2ccc(OC(C)C)cc2)C(C)C)cc1
InChIKey: BPBDVEZZLKLLGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.52, ALogP 5.4, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): Cn1cc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)cn1
InChIKey: JSHNIHPGRAFNFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.49, ALogP 4.58, HBA 3, HBD 1, PSA 36.85, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCc2ccco2)cc1
InChIKey: BHMUURWOAGYMQK-PDGQHHTCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 366.37, ALogP 2.97, HBA 5, HBD 2, PSA 93.71, QED 0.63
Compound (SMILES): CCSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: NGPWNERVUAIASC-MERQFXBCSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 288.38, ALogP 2.91, HBA 5, HBD 2, PSA 80.73, QED 0.71
Compound (SMILES): CCOC(=O)CN1C(=O)N[C@H](c2ccc(Br)cc2)C(C(C)=O)=C1C
InChIKey: KJEKZRLUDZNTHO-MRXNPFEDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.25, ALogP 2.94, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)NNC(=O)COc2cc(C)ccc2C)c1
InChIKey: DMFDPURUNQQTEC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.48, ALogP 2.87, HBA 4, HBD 3, PSA 96.53, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2ccc3c(c2)OCO3)no1
InChIKey: DDJRNJGPHNFEIV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 456.5, ALogP 2.52, HBA 7, HBD 2, PSA 123, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1
InChIKey: NXUUHKMQIPGSQF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.31, ALogP 1.83, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCN(CC)CCNC(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KAFYWMZPVJNHMN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.51, ALogP 1.6, HBA 6, HBD 1, PSA 112.86, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)OC3=C2C(=O)CC(C)(C)C3)c1
InChIKey: XKHONPFXXNRICD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.38, ALogP 3.38, HBA 5, HBD 0, PSA 61.83, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O
InChIKey: FPRPKIDRRXINIX-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 353.33, ALogP 0.75, HBA 5, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC1C(=O)O
InChIKey: WIHCNDLCRKFZTR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.3, ALogP 0.53, HBA 5, HBD 1, PSA 100.71, QED 0.86
Compound (SMILES): Cc1cccc(C)c1N=C(S)NCCc1ccc(O)c(O)c1
InChIKey: SYHQGJPSSJBLEG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.43, ALogP 3.46, HBA 3, HBD 4, PSA 64.85, QED 0.3
Compound (SMILES): Cc1csc2nc(CNC(=O)c3ccco3)cn12
InChIKey: QVVDKOVSSCKPPB-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 261.31, ALogP 2.23, HBA 5, HBD 1, PSA 59.54, QED 0.79
Compound (SMILES): O=C(Nc1ccc(O)c2c(=O)cc(-c3cccc(Cl)c3)oc12)c1ccc(F)cc1
InChIKey: KHLPMNJJGCZNST-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.8, ALogP 5.21, HBA 4, HBD 2, PSA 79.54, QED 0.46
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(F)cc3)CC2)nc2sccn12
InChIKey: FAAUNTMDTJJRRH-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 344.42, ALogP 2.22, HBA 6, HBD 0, PSA 40.85, QED 0.73