lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)N(C)/C=C1\Sc2ccccc2C1=O
InChIKey: GRUBXNOZRDXRIR-FLIBITNWSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 247.32, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1c(CCO)c(=O)n(C)n1C(=O)c1ccc(F)cc1
InChIKey: WFYYZGMYVNZPIR-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 278.28, ALogP 0.86, HBA 5, HBD 1, PSA 64.23, QED 0.91
Compound (SMILES): COc1cccc(OC)c1OCCCCN1CCCC1
InChIKey: CCCLIUYHOSIBKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.38, ALogP 2.96, HBA 4, HBD 0, PSA 30.93, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(OC(F)F)cc3)C2=O)sc(C)c1C
InChIKey: LETJEJFWSPLWMI-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 495.5, ALogP 3.55, HBA 7, HBD 2, PSA 114.04, QED 0.43
Compound (SMILES): CC(Sc1nc(-c2ccco2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O
InChIKey: GVQZJYHVXXVDTE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.37, ALogP 0.85, HBA 9, HBD 1, PSA 120.22, QED 0.54
Compound (SMILES): CC(C)(C)Nc1nc(Cl)nc(NC(C)(C)C)n1
InChIKey: FOCLPSNTXOGURM-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 257.77, ALogP 2.95, HBA 5, HBD 2, PSA 62.73, QED 0.85
Compound (SMILES): COC(=O)c1cc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(C)=O)c2)cc(C(=O)OC)c1
InChIKey: QQHVXDKTFOPCSD-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 491.52, ALogP 1.86, HBA 9, HBD 2, PSA 140.34, QED 0.56
Compound (SMILES): Cc1noc(O)c1N=Nc1ccccc1
InChIKey: UNODSWYTFFZPRS-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 203.2, ALogP 3.1, HBA 5, HBD 1, PSA 70.98, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)NCc1ccco1
InChIKey: CZXDUXZUBPBNRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.46, ALogP 1.93, HBA 6, HBD 1, PSA 105.92, QED 0.7
Compound (SMILES): CCOc1ccc2nc(NC(NC(=O)CC)(C(=O)OC)C(F)(F)F)sc2c1
InChIKey: IAPUWMMVMPOVSB-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 405.4, ALogP 3.06, HBA 7, HBD 2, PSA 89.55, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: ZMTZGWGREAHCNN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.33, ALogP 2.87, HBA 5, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): O=C(Nc1cccs1)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: XWCIBIFZBCTNSY-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 308.23, ALogP 4.09, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCCC1
InChIKey: PEXPEVKGGIPCTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.39, ALogP 3.04, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)CC1
InChIKey: NHNZOBIYJCPFDL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.33, ALogP 4.46, HBA 4, HBD 0, PSA 43.41, QED 0.72
Compound (SMILES): Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1
InChIKey: VGCCRZXXRGZIGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.54, ALogP 5.88, HBA 6, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4cccc(F)c4)CC3)cc21
InChIKey: PZSYEDMLXIIDSK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.41, ALogP 1.89, HBA 7, HBD 0, PSA 93.62, QED 0.48
Compound (SMILES): COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)cc1OC
InChIKey: WISWFWIFIBGDOX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 503, ALogP 3.22, HBA 5, HBD 3, PSA 109, QED 0.51
Compound (SMILES): Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCC4(CC3)OCCO4)c2c1
InChIKey: AXOQQLPVFOBUDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 0, PSA 64.55, QED 0.67
Compound (SMILES): CCN(CC)CCN(C(=O)c1ccc(C(=O)c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: PIVPDZMDQAWLEJ-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 501.61, ALogP 5.24, HBA 7, HBD 0, PSA 71.97, QED 0.29
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccccc1Cl
InChIKey: XRXLIOPCXHGGGZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.81, ALogP 4.65, HBA 4, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): C=CCN(CC=C)Cc1nc(N)nc(Nc2ccccc2C)n1
InChIKey: MOSKPSCMGVVJRE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.41, ALogP 2.68, HBA 6, HBD 2, PSA 79.96, QED 0.73
Compound (SMILES): CCOCCCNC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: SJLIMSVIHFSASF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.38, ALogP 3.47, HBA 3, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2ccon2)c(OC)c1
InChIKey: PVTIDZMRZPQNJW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.25, ALogP 2.34, HBA 5, HBD 2, PSA 85.62, QED 0.88
Compound (SMILES): CCn1nnnc1SCC(=O)c1ccc2c(c1)OCCO2
InChIKey: HHRQDEAHRXRERK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.35, ALogP 1.44, HBA 8, HBD 0, PSA 79.13, QED 0.61
Compound (SMILES): Cc1cc(OCC(=O)NCCN2CCOCC2)ccc1Br
InChIKey: GAZBNXDQGJAXMV-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.25, ALogP 1.58, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): Cc1cc(Cn2nnnc2-c2ccncc2)cc(C)c1O
InChIKey: FJMUEFHJHCUWAY-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.32, ALogP 2.11, HBA 6, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): Nc1c(-c2ccc(F)cc2)cnn1-c1ccc(Cc2ccc(Cl)cc2Cl)nn1
InChIKey: OYXJLGCAUQIFBZ-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 414.27, ALogP 4.95, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)Cc1c(F)cccc1F
InChIKey: PSSWPTDMULHOLW-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 247.29, ALogP 3.6, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C1NC(NS(=O)(=O)c2ccc(Cl)cc2)(C(F)(F)F)C(=O)N1CCc1ccccc1
InChIKey: OCCPPQMHZSUDSR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 461.85, ALogP 2.67, HBA 4, HBD 2, PSA 95.58, QED 0.65
Compound (SMILES): COc1ccc(-c2[nH]ncc2Oc2ccccc2OC)c(O)c1
InChIKey: FVDRIEZIALBMAQ-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 312.33, ALogP 3.59, HBA 5, HBD 2, PSA 76.6, QED 0.75
Compound (SMILES): O=C(CCC1CCCCC1)Nc1nccs1
InChIKey: ZYFZMZOKRIQYMJ-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 238.36, ALogP 3.44, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CCCCCCCCCCn1cc(C(C)=O)c(=O)[nH]c1=O
InChIKey: OKRKGVGBTGZVNS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 294.39, ALogP 2.88, HBA 4, HBD 1, PSA 71.93, QED 0.53
Compound (SMILES): Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1
InChIKey: XSQXHRXJCIKADP-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 5.11, HBA 6, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1csc2c1CCCC2
InChIKey: NCHZLYXRPCLWNK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.46, ALogP 3.72, HBA 4, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2C=O)cc1
InChIKey: XWVNZBQGMNSCDV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.27, ALogP 2.82, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl
InChIKey: FDRWJJADLYTHDW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.15, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=CC1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: VPFJNVZPSMYAON-QINSGFPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.34, ALogP 2.65, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: UZAJNHSHOUOKLK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.81, ALogP 3.67, HBA 3, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: SCHQSZIZNBCSEJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  72900 nM (pChEMBL 4.13700008392334)
Descriptors: MW 470.51, ALogP 3.12, HBA 8, HBD 4, PSA 150.42, QED 0.3
Compound (SMILES): O=C1N=C(N2CCOCC2)S/C1=C\c1ccc(-c2ccccc2Cl)o1
InChIKey: IXFQLZPFUBKDAA-WJDWOHSUSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.85, ALogP 3.9, HBA 5, HBD 0, PSA 55.04, QED 0.75
Compound (SMILES): Cc1nc2ccccc2cc1OCc1ccccc1
InChIKey: QCEYXLPBTZCAKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.31, ALogP 4.12, HBA 2, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): CC(C)CC1=NN2C(=N)/C(=C\c3coc4ccccc4c3=O)C(=O)N=C2S1
InChIKey: DCGYCKQJUCASPU-NYQGWRSHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.43, ALogP 3.46, HBA 6, HBD 1, PSA 99.09, QED 0.82
Compound (SMILES): NC(=O)c1ccc2c(=O)n3c(-c4cc(Cl)c(N)c(Cl)c4)csc3nc2c1
InChIKey: NKKGVQAQOCOVCF-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 405.27, ALogP 3.56, HBA 6, HBD 2, PSA 103.48, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cccc(NC(=O)C(CC)CC)c2)CC1
InChIKey: DZLWLIUTOFFHQG-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 374.48, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(OCC(C)C)cc3)o2)cc1
InChIKey: FVBMVBGXWXJKQQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.38, ALogP 4.45, HBA 5, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): O=C(c1ccncc1)N1CCN(C(=O)c2ccncc2)CC1
InChIKey: PQOCAFLVISLZNI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.33, ALogP 1.07, HBA 4, HBD 0, PSA 66.4, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CSCC(=O)N(c2cccc(Cl)c2)C(C(=O)NC2CCCCC2)c2ccc(O)c(O)c2)no1
InChIKey: PDMKEQMWYYNDOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 587.1, ALogP 4.94, HBA 8, HBD 4, PSA 145, QED 0.24
Compound (SMILES): CCOc1ccc(-c2c[nH]nc2N)cc1
InChIKey: MWGLCDXAHJMSHD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 203.25, ALogP 2.06, HBA 3, HBD 2, PSA 63.93, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3C(=O)NCc3ccco3)n2)cc1
InChIKey: KDXXWFNSXWNNCJ-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.38, ALogP 3.94, HBA 6, HBD 1, PSA 90.39, QED 0.55
Compound (SMILES): COC(=O)Nc1c(-c2ccccc2)nc2ccccn12
InChIKey: CCUUWTAPFGOYGQ-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 267.29, ALogP 3.18, HBA 4, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): Cc1cc(-c2nsc(=O)o2)c(S(C)(=O)=O)s1
InChIKey: FHHPCSYCWCIXAO-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 277.35, ALogP 1.54, HBA 7, HBD 0, PSA 77.24, QED 0.83
Compound (SMILES): O=C(NCC1CCCO1)/C(=C/c1cn(-c2ccccc2)nc1-c1cccnc1)NC(=O)c1ccccc1
InChIKey: LFVBEESYUQKFPM-ONUIUJJFSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 493.57, ALogP 4, HBA 6, HBD 2, PSA 98.14, QED 0.36
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nc(NCc2ccccc2)nc(N(C)C)n1
InChIKey: YTJPJOPMOOUPFI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 404.5, ALogP 1.32, HBA 9, HBD 2, PSA 109.34, QED 0.45
Compound (SMILES): Cn1c(N)c(C(=O)CN2CCc3ccccc3C2)c(=O)n(C)c1=O
InChIKey: XXFPBXCKFWQURN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 328.37, ALogP -0.09, HBA 7, HBD 1, PSA 90.33, QED 0.8
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C/c2cccnc2)C1=O
InChIKey: CGMPHEWFDHORKJ-SFQUDFHCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.93, ALogP 3.75, HBA 6, HBD 1, PSA 88.6, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(OC)c(OC)c3)C2)cc1
InChIKey: KUMLJMXDIDVYRM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.51, ALogP 2.75, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccccc1
InChIKey: OZNVHGOFIHLWHL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.47, ALogP 1.94, HBA 5, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)N2CCOCC2)cc1
InChIKey: IFEPVEYUDTWHND-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 263.3, ALogP 1.29, HBA 4, HBD 2, PSA 74.65, QED 0.45
Compound (SMILES): COCCn1nnnc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: DLYXVLYXKFAUEI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.38, ALogP 1.66, HBA 7, HBD 0, PSA 59.31, QED 0.77
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: FCMYTJOHMDVUCN-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 385.46, ALogP 3.13, HBA 5, HBD 1, PSA 84.71, QED 0.64
Compound (SMILES): Cc1ccc(C(C)C)c(OCCn2ccnc2C)c1.O=C(O)C(=O)O
InChIKey: JHTGYJJZXIDPBR-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 258.36, ALogP 3.7, HBA 3, HBD 0, PSA 27.05, QED 0.82
Compound (SMILES): FC(F)(F)C1CCCN(c2nsc3ccccc23)C1
InChIKey: OKFHBSMARBUVJC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.32, ALogP 4.08, HBA 3, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): C=CCn1c(COc2ccccc2)nc2ccccc21
InChIKey: FUAYEDDOAXHBOY-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 264.33, ALogP 3.8, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1OC
InChIKey: YHJSSUBDBNNLKW-ZHZULCJRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.44, ALogP 4.24, HBA 5, HBD 1, PSA 88.43, QED 0.59
Compound (SMILES): Nc1cccc2c1nnn2C1OC(CO)C(O)C(O)C1O
InChIKey: XZLZLNNMQHFMLC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.28, ALogP -2.01, HBA 9, HBD 5, PSA 146.88, QED 0.4
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2C)cc1
InChIKey: DQYUVGQQANIKMJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 412.47, ALogP 3.16, HBA 8, HBD 1, PSA 87.5, QED 0.6
Compound (SMILES): C=CCc1c(O)c(CC)cc2c(C)cc(=O)oc12
InChIKey: YWKUKNJWDUCNMF-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 244.29, ALogP 3.1, HBA 3, HBD 1, PSA 50.44, QED 0.67
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=S)NC(=O)c2ccco2)n1)c1ccco1
InChIKey: WZDVCHXSFJSLPT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.46, ALogP 2.52, HBA 7, HBD 4, PSA 121.43, QED 0.48
Compound (SMILES): O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: NCJXZMXYBGIOCR-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 395.42, ALogP 3.85, HBA 5, HBD 1, PSA 79.37, QED 0.68
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1
InChIKey: YREASFAEJUIEMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): O=c1ccc(/C=C/c2ccccc2)nn1Cc1ccccc1
InChIKey: YRMGPJLSFACRFO-VAWYXSNFSA-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 288.35, ALogP 3.46, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(C)C/C=C1\CCc2c([nH]c3ccccc23)C1=O
InChIKey: MKSNLUJNFAGPHK-XYOKQWHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.34, ALogP 4.27, HBA 1, HBD 1, PSA 32.86, QED 0.8
Compound (SMILES): COc1cc(NC(=O)COC(=O)CNC(=O)c2cc(C)cc(C)c2)c(C)cc1[N+](=O)[O-]
InChIKey: LUVYRXRKAKBZEV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.43, ALogP 2.44, HBA 7, HBD 2, PSA 136.87, QED 0.37
Compound (SMILES): Cc1cc(-c2csc(NC(=O)c3ccc(O)nc3)n2)c(C)n1Cc1ccccc1
InChIKey: IVESBMVHBKDNPC-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 404.5, ALogP 4.63, HBA 6, HBD 2, PSA 80.04, QED 0.51
Compound (SMILES): CCN(CC)P(=O)(Nc1ccc(C)cc1Br)c1ccc(N(C)C)cc1NC(=O)c1ccco1
InChIKey: VJWQCUZTRSLQCV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 533.41, ALogP 5.94, HBA 4, HBD 2, PSA 77.82, QED 0.33
Compound (SMILES): COC(=O)c1nc2cc(C)ccn2c1F
InChIKey: GMFKNSLVVSMOTD-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 208.19, ALogP 1.57, HBA 4, HBD 0, PSA 43.6, QED 0.67
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=Nc3ccccc3C)c2c1
InChIKey: DCQPVNDMTWKLMH-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 265.32, ALogP 4.91, HBA 3, HBD 2, PSA 60.74, QED 0.64
Compound (SMILES): Cn1c(CNC(=O)Cc2ccc3c(c2)OCO3)nnc1SCc1ccccc1
InChIKey: UUNKXUHRNSZQCR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 396.47, ALogP 2.7, HBA 7, HBD 1, PSA 78.27, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2cccs2)c1
InChIKey: NPJJCSWNNUCIFL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.41, ALogP 3.55, HBA 3, HBD 2, PSA 61.96, QED 0.71
Compound (SMILES): Cc1ccc(Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1C
InChIKey: YCNUBWQYMLHBCH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.45, ALogP 2.98, HBA 6, HBD 1, PSA 101.78, QED 0.62
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccccc1)N1CCN(C2CC3CCC2C3)CC1
InChIKey: DRTIBECGQZBSCY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.4, ALogP 2.63, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cc(-c2nnc(S)n2C(C)c2ccccc2)cc(OC)c1OC
InChIKey: IWGXJYYWUBCNBP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.46, ALogP 3.87, HBA 7, HBD 1, PSA 58.4, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1C
InChIKey: LNPKOCCRIZMTFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 521.59, ALogP 0.84, HBA 8, HBD 2, PSA 132.5, QED 0.44
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCC3CCCO3)cc12
InChIKey: SMUCSSMRTZVOKZ-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 310.35, ALogP 3.2, HBA 4, HBD 1, PSA 64.36, QED 0.81
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1
InChIKey: DPONBEDTMNFWFV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.43, ALogP 2.97, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CCNC(=O)COC(=O)c1sccc1C
InChIKey: WNZGQWUDFJTFSD-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 227.28, ALogP 1.35, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NC1CCCC1
InChIKey: PTFDOLWJHKUXFE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 386.84, ALogP 1.75, HBA 7, HBD 1, PSA 94.7, QED 0.72
Compound (SMILES): COc1cccc(C(=O)OCc2ccccc2C#N)c1O
InChIKey: HAMMYERVLAOCML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.28, ALogP 2.63, HBA 5, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): Clc1ccc(CN2CCCCCCC2)cc1
InChIKey: JLBYTIIALXZRKA-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 237.77, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): C#CCSc1nnc(-c2sc(-c3ccccc3)nc2C)n1C
InChIKey: IJOYYGFIORIFJG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.45, ALogP 3.64, HBA 6, HBD 0, PSA 43.6, QED 0.54
Compound (SMILES): CCN(CC)C(=O)CSc1nc(-c2ccc(C)cc2)nc2c1COC(C)(C)C2
InChIKey: KZRGYFKZZHVCIP-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 399.56, ALogP 4.26, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Cc2ccc(Cl)cc2Cl)cn1
InChIKey: PCRZAIHKXNCRHL-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.17, ALogP 3.58, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNS(=O)(=O)c2ccccc2)c(C(F)(F)F)c1
InChIKey: LACYVQTZFLNCGK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.36, ALogP 3, HBA 5, HBD 2, PSA 101.34, QED 0.43