lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2CCCN(c3ncccn3)C2)cc1
InChIKey: ADRRQBXHLSABPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.4, ALogP 1.46, HBA 5, HBD 2, PSA 87.22, QED 0.83
Compound (SMILES): COC(=O)c1c(NC(=O)C2SC(NC3CCCCC3)=C(C(N)=O)C2=N)sc2c1CCCC2
InChIKey: AJRMZGJRUZQQIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 476.62, ALogP 3.11, HBA 8, HBD 4, PSA 134.37, QED 0.47
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1C(=O)OCC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIKey: RAPGOIJVMKPLQO-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.46, ALogP 4.57, HBA 6, HBD 0, PSA 66.12, QED 0.39
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(O)cc2)N2C(=O)CSC2=N1
InChIKey: KISWOENOEQATHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 25189.23 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.44, ALogP 3.29, HBA 5, HBD 2, PSA 82, QED 0.86
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(-c2ccccc2F)o1
InChIKey: AWGIDWTUNPDTJE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.31, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.79
Compound (SMILES): CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC)cc12
InChIKey: KBGPDOHKNPKMHP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.35, ALogP 3.72, HBA 4, HBD 0, PSA 40.46, QED 0.8
Compound (SMILES): Cc1ccsc1C(=O)N1CCC(CO)(Cc2ccccc2)CC1
InChIKey: LLBAXFUEONEJBJ-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 329.46, ALogP 3.51, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(CN1CC(=O)Oc2ccccc21)NCc1ccco1
InChIKey: MIZFYLTUIYNNTA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.29, ALogP 1.32, HBA 5, HBD 1, PSA 71.78, QED 0.68
Compound (SMILES): COc1cccc(-n2cc(CNC(=O)C3CCC(=O)N(C4CC4)C3)cn2)c1
InChIKey: GMUQFFULYKZWIY-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 368.44, ALogP 1.9, HBA 5, HBD 1, PSA 76.46, QED 0.84
Compound (SMILES): COc1ccccc1NC(=O)CN(Cc1ccco1)C(=O)c1cc2ccccc2o1
InChIKey: NGPSUKVQFIUMBD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.42, ALogP 4.32, HBA 5, HBD 1, PSA 84.92, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2cc3ccccc3o2)cs1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RPEANJSYOIYLSR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.55, ALogP 4.59, HBA 6, HBD 1, PSA 92.51, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=Nc3ccc(F)cc3)CC2)cc1
InChIKey: SEQFNVVRDBYZSZ-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 360.41, ALogP 3.47, HBA 4, HBD 1, PSA 61.98, QED 0.3
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4nc(O)c(O)nc4c3)CC2)c1
InChIKey: MNNLNVIIHYYJSB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.49, ALogP 2.17, HBA 7, HBD 2, PSA 106.86, QED 0.68
Compound (SMILES): COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1
InChIKey: OSDUWIFNRWRJRD-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 347.41, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.67
Compound (SMILES): Cn1c(NCCCN2CCOCC2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: PHUGGZNWYMIDTI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 481.38, ALogP 1.92, HBA 9, HBD 1, PSA 86.32, QED 0.52
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc(OC)c1OC
InChIKey: INRYHTLRPWLDLY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 447.47, ALogP 3.06, HBA 8, HBD 2, PSA 128.99, QED 0.54
Compound (SMILES): O=C(NC1CCCC1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KVIJGHOCSOYHKK-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.41, ALogP 4.82, HBA 5, HBD 1, PSA 81.16, QED 0.55
Compound (SMILES): CC1Cn2c(nnc2-c2ccc(F)cc2)S1
InChIKey: QWTNNXJLKHZHHG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.29, ALogP 2.58, HBA 4, HBD 0, PSA 30.71, QED 0.76
Compound (SMILES): COCCN1CSC(=S)N(Cc2ccco2)C1
InChIKey: NRCILBJQBRWWFJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.39, ALogP 1.98, HBA 5, HBD 0, PSA 28.85, QED 0.76
Compound (SMILES): COc1ccccc1Nc1ccc(N)cc1
InChIKey: COFNCRYAMLLPRB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 214.27, ALogP 3.02, HBA 3, HBD 2, PSA 47.28, QED 0.77
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21)N1CCc2ccccc21
InChIKey: XTYGCXBGTXKREP-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 441.51, ALogP 2.36, HBA 6, HBD 0, PSA 92.83, QED 0.62
Compound (SMILES): CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(F)cc1
InChIKey: HZNGEPIKURTMEC-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 380.4, ALogP 1.86, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): N#C/C=C(/N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: DWGJKFYZDBAFIJ-DXNYSGJVSA-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 297.19, ALogP 2.44, HBA 4, HBD 1, PSA 56.29, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(CC2SC(N)=NC2=O)cc1
InChIKey: DKQDNVYOYSRAJL-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 278.33, ALogP 1.36, HBA 5, HBD 1, PSA 81.75, QED 0.84
Compound (SMILES): COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccccc3nc2O)cc(OC)c1OC
InChIKey: XHXBGWUZEJJSLQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 448.48, ALogP 4.4, HBA 7, HBD 1, PSA 94.26, QED 0.43
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1
InChIKey: QJRFMDUBQVSAML-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 348.41, ALogP 1.85, HBA 5, HBD 1, PSA 61.34, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)ccc1Cl
InChIKey: WFHVXPFZAOBTNU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.34, ALogP 4.39, HBA 5, HBD 1, PSA 79.37, QED 0.61
Compound (SMILES): CCN1CCN(C(C)C(=O)NC2CCCCC2)CC1.O=C(O)C(=O)O
InChIKey: QOZKPMFFUZWMCQ-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 267.42, ALogP 1.46, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COc1ccccc1/C=C/CN1CCOCC1
InChIKey: QHDQCPYBAQHRHA-GQCTYLIASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 233.31, ALogP 2.04, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(-c3cc(Br)ccc3O)n[nH]2)c1
InChIKey: MIYNNLULSJIJKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.17, ALogP 4.12, HBA 4, HBD 2, PSA 92.05, QED 0.54
Compound (SMILES): Cc1[nH]c2ccccc2c1SCc1ccccc1
InChIKey: LONJHSQLGJHHKK-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 253.37, ALogP 4.77, HBA 1, HBD 1, PSA 15.79, QED 0.66
Compound (SMILES): CCOC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ODAFQHLBTUHDCQ-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 257.29, ALogP 4.05, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3nc4cc(C)ccc4[nH]3)cn2)s1
InChIKey: WGZOTZQOQDPJHN-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 410.53, ALogP 4.08, HBA 7, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): CC(=O)NN1CCc2cc3ccc(C)cc3nc21
InChIKey: IGEJYBPVYQUUID-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 241.29, ALogP 1.96, HBA 3, HBD 1, PSA 45.23, QED 0.83
Compound (SMILES): CSc1ccc(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1
InChIKey: GRZVTQLHUMQUSK-SSZFMOIBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.58, ALogP 4.27, HBA 5, HBD 1, PSA 74.68, QED 0.55
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)N1CCCCC1
InChIKey: TXYIUQYOJRGGRI-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 303.39, ALogP 2.84, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)[nH]n2)c(O)c1
InChIKey: NHGHMZLNFJCXSK-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 326.35, ALogP 3.48, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): COc1ccc(NC(S)=Nc2ccc3snnc3c2)cc1
InChIKey: SHDIITPJQCBHFQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.41, ALogP 3.73, HBA 5, HBD 2, PSA 59.4, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)NC3CC3)n2)cc1OC
InChIKey: BMFNILFFQZPOMK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.45, ALogP 3.01, HBA 6, HBD 1, PSA 84.24, QED 0.76
Compound (SMILES): C#CCOCOCC#CCN(CC)CC
InChIKey: HZZVBACOGKIGDF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.29, ALogP 0.96, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): Cc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1
InChIKey: CAQJPLZDSDJUFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 362.34, ALogP 5.05, HBA 5, HBD 1, PSA 90.7, QED 0.52
Compound (SMILES): CC(C)CCN=C(S)Nc1ccccc1F
InChIKey: NZYKQHBVFPVKIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.35, ALogP 3.57, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(O)C(=O)O.OC(CON=C1c2ccccc2-c2ccccc21)CN1CCNCC1
InChIKey: PVWTXFWQKHIREP-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 1.7, HBA 5, HBD 2, PSA 57.09, QED 0.7
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)cc1
InChIKey: CTQNYDFOQSUUBO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.47, ALogP 1.91, HBA 6, HBD 3, PSA 118.53, QED 0.52
Compound (SMILES): CCCCNC(=O)c1onc(CSc2ccncc2)c1C(=O)NCCCC
InChIKey: CLLGUYKDQXIETK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.51, ALogP 3.42, HBA 6, HBD 2, PSA 97.12, QED 0.45
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)N1CCCC1
InChIKey: RQLIPOSZNGLUQJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.25, ALogP 2.04, HBA 3, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C1OC2[C@@H](C)[C@H]1C
InChIKey: RNIZTMIJCBCDBR-QSMDCUAPSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 414.45, ALogP 4.51, HBA 7, HBD 0, PSA 64.61, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CCS(=O)(=O)c3ccccc3)sc2c1
InChIKey: RPYBGVAFQKGJLP-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 424.53, ALogP 2.5, HBA 7, HBD 1, PSA 110.27, QED 0.65
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)NCCCOC(C)C)c3c2c1
InChIKey: ZEOWTXXHKVZLIU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.41, ALogP 2.38, HBA 6, HBD 1, PSA 86.36, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(S(=O)(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)c1
InChIKey: BYFGRYLYFBKQEZ-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 488.65, ALogP 2.58, HBA 6, HBD 0, PSA 108.9, QED 0.51
Compound (SMILES): C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)NCc3ccco3)ccc2c1=O
InChIKey: BDAXQGSFACGBBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.48, ALogP 2.76, HBA 8, HBD 1, PSA 103.43, QED 0.24
Compound (SMILES): COC(=O)c1sc2ccccc2c1C(=O)OC
InChIKey: HBPKHFSEFDBUQO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 250.28, ALogP 2.47, HBA 5, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(O)c3c[nH]nc3n2)c1
InChIKey: OOYDYMMANULROT-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 329.39, ALogP 2.41, HBA 6, HBD 3, PSA 103.79, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)Nc2nccs2)cc1OC
InChIKey: XQKMPHXYQPKYKC-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 335.39, ALogP 1.46, HBA 6, HBD 2, PSA 89.55, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: NSIOGGRBQCULCL-RLRFCYPDSA-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 433.58, ALogP 5.38, HBA 5, HBD 1, PSA 73.81, QED 0.66
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)Nc1ccc(Br)cc1
InChIKey: ZZUHCKPTKSKMET-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.37, ALogP 4.33, HBA 3, HBD 2, PSA 44.7, QED 0.73
Compound (SMILES): COc1ccc(CN(C(=O)/C=C/c2ccco2)C2CCS(=O)(=O)C2)cc1
InChIKey: CNOJCFXTCYLZJM-CMDGGOBGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 0, PSA 76.82, QED 0.73
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(C)=O)c3)nc2)c1
InChIKey: AYCJLSPBVOOWHU-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 431.45, ALogP 3.5, HBA 5, HBD 4, PSA 129.29, QED 0.47
Compound (SMILES): CN(c1nnc(N)s1)C1CCCCC1
InChIKey: VBEHGFJVPHWMIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.32, ALogP 1.89, HBA 5, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): COC(=O)Cc1sc(-c2ccccn2)nc1-c1ccccc1
InChIKey: JVWOYNRSVWDLHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 3.59, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CN(CCC#N)c1ncnc2scc(-c3ccccc3)c12
InChIKey: OFBBFPIEKKOPBS-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 294.38, ALogP 3.71, HBA 5, HBD 0, PSA 52.81, QED 0.74
Compound (SMILES): COc1ccc(Nc2ccccc2NC(=O)c2ccccc2Br)cc1
InChIKey: PTRMDUZXDUXMJE-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  4813.68 nM (pChEMBL 5.317999839782715)
Descriptors: MW 397.27, ALogP 5.45, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccncc2)c(C)c1C
InChIKey: OHTLIWXVZNZOLE-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 290.39, ALogP 2.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(c3ccc(F)cc3)C(C(=O)NC(C)(C)C)c3ccco3)n2)o1
InChIKey: RFTMGHUHMQJRFQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.5, ALogP 3.66, HBA 8, HBD 1, PSA 119.29, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(Cc3ccc4cc(F)ccc4n3)CC2CCO)cc(OC)c1
InChIKey: LMVUEXWZMCTHIB-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 439.53, ALogP 3.46, HBA 6, HBD 1, PSA 58.06, QED 0.58
Compound (SMILES): CCCCC(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1
InChIKey: PUAFVPWYHXOWBS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.49, ALogP 2.82, HBA 6, HBD 2, PSA 83.98, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccco1
InChIKey: FLNKMHRHZKBOHW-VMPITWQZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.12, ALogP 3.94, HBA 2, HBD 0, PSA 30.21, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccccc1Br
InChIKey: IPHZDYNMAHVCMZ-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 322.27, ALogP 4.66, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2Cl)CCN(C(=O)c2cnccn2)CC1
InChIKey: OBHJMIXTXADVOD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.87, ALogP 3.16, HBA 5, HBD 0, PSA 72.39, QED 0.74
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CN1CCSc2ccccc21
InChIKey: PONSHDDSJATREK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.49, ALogP 3.74, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCN(c2ccccn2)CC1
InChIKey: OXYDCOBRXSXJPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.43, ALogP 1.81, HBA 5, HBD 0, PSA 73.82, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)NCc3ccc4c(c3)OCO4)c(C)o2)cc1
InChIKey: MMTDYDNWJBDSJB-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 442.49, ALogP 2.95, HBA 7, HBD 1, PSA 105.88, QED 0.53
Compound (SMILES): O=C1Nc2cc(Cl)ccc2C1(N1CCNCC1)C(F)(F)F
InChIKey: FMPIJHWDYDDVOJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.71, ALogP 1.95, HBA 3, HBD 2, PSA 44.37, QED 0.83
Compound (SMILES): CN1CCN(c2nc3ccccn3c(=O)c2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1
InChIKey: XWVOCAJAUSIIBN-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 410.43, ALogP -0.12, HBA 8, HBD 0, PSA 98.54, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cn2c(C)cc3ccccc3c2=O)CC1
InChIKey: LIKBANWSDMQZEK-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 357.41, ALogP 1.61, HBA 5, HBD 0, PSA 71.85, QED 0.84
Compound (SMILES): Cl.O=C(c1ccco1)N1CCN(CCCCOc2ccc(F)cc2)CC1
InChIKey: FXONMFRWZBRIRL-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 346.4, ALogP 3.04, HBA 4, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): O=C(c1ccc2nc(Cc3ccccc3F)oc2c1)N1CC[C@H](O)C1
InChIKey: OHJISOWDTNVQQJ-AWEZNQCLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 340.35, ALogP 2.76, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): O=C(C(Cc1ccccc1)n1cccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KZBWTJQUDSKHBE-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 393.92, ALogP 4.27, HBA 3, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): Cc1c(NC(=O)OCCNC(=O)COc2ccc(Cl)cc2Cl)sc(=S)n1C
InChIKey: YSVVCANEZWRPTC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.37, ALogP 4.18, HBA 7, HBD 2, PSA 81.59, QED 0.49
Compound (SMILES): CCCCCn1c(=O)c(C(=O)Nc2ccccc2N)c(O)c2ccccc21
InChIKey: IXSBSIHHWMKKLI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 365.43, ALogP 3.73, HBA 5, HBD 3, PSA 97.35, QED 0.46
Compound (SMILES): Cn1c(NCc2ccccc2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIKey: ZEUFAGMUQAKCPC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.43, ALogP 2.09, HBA 7, HBD 1, PSA 73.85, QED 0.58
Compound (SMILES): COc1ccc(CNCC(O)(c2ccccc2)c2ccccc2)cc1OC
InChIKey: ZMBWAOYIUDTICH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.46, ALogP 3.73, HBA 4, HBD 2, PSA 50.72, QED 0.64
Compound (SMILES): CCCc1nnc(SCC(=O)O)n1CC
InChIKey: NCTQTDVLLYIHQH-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 229.3, ALogP 1.43, HBA 5, HBD 1, PSA 68.01, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCSc2ccccc21
InChIKey: LPPASUBPOSZAQD-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 304.8, ALogP 4.48, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1cc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: DENCTBQWGOIMSE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.35, ALogP 3.2, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: YEKTZLFWHMWAOA-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 512.2, ALogP 4.89, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): O=C(CCN1CCOCC1)NNC(=S)NC(=O)c1ccc(Br)cc1
InChIKey: FYLUKCVCKGVMPZ-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 415.31, ALogP 0.81, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(N2C(=O)/C(=C/c3cccs3)SC2=S)cc1
InChIKey: BQBWZRIZBWWQAQ-VBKFSLOCSA-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 374.56, ALogP 5, HBA 5, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): Cc1cc(O)nc(SCC(N)=O)c1C#N
InChIKey: INRXNLLLMSJJIE-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 223.26, ALogP 0.54, HBA 5, HBD 2, PSA 100, QED 0.73
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccc(F)cc1F)c1cnccn1
InChIKey: LNYGXLTWWGCWCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 355.35, ALogP 2.75, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cl.OC(CNCc1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: PRSGIDDKVQCQPY-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 303.4, ALogP 4.18, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): COc1ccccc1OCCC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: DBCNPOWGWYDZJI-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 418.52, ALogP 3.28, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
InChIKey: JRDBCKRYUIHFHT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.35, ALogP 0.73, HBA 7, HBD 0, PSA 61.82, QED 0.61
Compound (SMILES): N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(O)cc1F
InChIKey: MTROKAYXBYUXTA-IZZDOVSWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.26, ALogP 2.47, HBA 4, HBD 2, PSA 86.01, QED 0.51
Compound (SMILES): CCOc1nc(NCCc2ccc(OC)c(OC)c2)nc(NC(C)(C)CO)n1
InChIKey: WBVOLKCAUFJUCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.47, ALogP 2.12, HBA 9, HBD 3, PSA 110.65, QED 0.53
Compound (SMILES): c1cc2c(cc1C1=Nn3c(nnc3C3CCCCC3)SC1)OCO2
InChIKey: VWFLYBOWHWEJAM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 342.42, ALogP 3.41, HBA 7, HBD 0, PSA 61.53, QED 0.84
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1OC
InChIKey: CEZSMBXZPUWXEI-DHZHZOJOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 482.94, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: YCWXMFMYEWLQAY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.38, ALogP 3.81, HBA 6, HBD 1, PSA 74.49, QED 0.65