lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(S(=O)(=O)N2CCOCC2)cs1
InChIKey: FZVHIRBYQMBARI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.88, ALogP 2.67, HBA 5, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CNc1ccccc1C(C)(C)c1cc(C)[nH]n1
InChIKey: FQTAEDLMYDUGAD-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71472 nM (pChEMBL 4.145999908447266)
Descriptors: MW 229.33, ALogP 3.09, HBA 2, HBD 2, PSA 40.71, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(Cc1cccnc1)C2
InChIKey: AAUFIERBXVEOEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 3133.78 nM (pChEMBL 5.5)
Descriptors: MW 387.4, ALogP 3.22, HBA 5, HBD 1, PSA 80.76, QED 0.74
Compound (SMILES): Cc1ccc(CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: JYHAKCTYRCYLCJ-UHFFFAOYSA-M
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 436.6, ALogP 4.48, HBA 3, HBD 0, PSA 55.09, QED 0.41
Compound (SMILES): CCCCC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIKey: DMSKQGMJOZXTGQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.3, ALogP 2.72, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCc2ccccc21
InChIKey: RIJPSGUIIPVCOU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.22, ALogP 3.74, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): Cc1ccc(Cc2nnc3n(-c4cccc(C)c4)nc(C(=O)c4ccccc4)n3c2=O)cc1
InChIKey: CDDYCBJDNUHIJA-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 435.49, ALogP 3.71, HBA 7, HBD 0, PSA 82.15, QED 0.39
Compound (SMILES): Cc1cccc(CC(=O)Nc2sc(C(C)C)cc2C(=O)N2CCOCC2)c1
InChIKey: DXLKAQYRCUPKKL-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 386.52, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc2c1=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: KIAGOQTZBLEXDN-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 409.49, ALogP 2.27, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): OCC1(Cc2ccccc2)CCN(Cc2ccccn2)CC1
InChIKey: NUVCZANBLAKFDN-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.41, ALogP 2.9, HBA 3, HBD 1, PSA 36.36, QED 0.92
Compound (SMILES): O=C(C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: MYHGUVBHLVZSTN-JYFHCDHNSA-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 518.58, ALogP 4.55, HBA 5, HBD 1, PSA 62.24, QED 0.49
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NC2CCCCCC2)c1
InChIKey: HGSIECSFBGMKRA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.4, ALogP 2.89, HBA 3, HBD 1, PSA 63.24, QED 0.69
Compound (SMILES): Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)COC(C)(C)C4)n1
InChIKey: YGOCEFIMJDLYPM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.51, ALogP 3.14, HBA 8, HBD 2, PSA 85.09, QED 0.72
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)N1CCN(C)CC1)c1ccccc1S2.Cl
InChIKey: RFFYAIDLQFFHHA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.52, ALogP 4.23, HBA 5, HBD 1, PSA 65.12, QED 0.8
Compound (SMILES): CCCOc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
InChIKey: HDYRUSTWYNAZKE-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.37, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccccc1OC
InChIKey: PJUPBOUTDLNOIR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.34, ALogP 3.19, HBA 5, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCCCC1.Cl
InChIKey: WWZGPRSZHFBYGO-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 397.48, ALogP 3.38, HBA 5, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Fc1ccc(NC(S)=Nc2cccc(Cl)c2)cc1
InChIKey: ICJNFEMTSFWIKI-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 280.76, ALogP 4.51, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: RFRVASVULPXIBT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.9, ALogP 2.56, HBA 3, HBD 1, PSA 69.72, QED 0.87
Compound (SMILES): Cc1ccccc1-n1c(-c2ccoc2)nc2ccccc2c1=O
InChIKey: NQIVDCVLRYNXGO-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 302.33, ALogP 3.95, HBA 4, HBD 0, PSA 48.03, QED 0.56
Compound (SMILES): COc1cccc(-n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CCC4)nc3ccccc3c2=O)c1
InChIKey: LCZRTVNWGJZXPJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 506.61, ALogP 3.77, HBA 8, HBD 2, PSA 116.31, QED 0.29
Compound (SMILES): CSc1nc(-c2ccc(Cl)cc2)nn1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LNQSPYQDMDOSMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.31, ALogP 4.21, HBA 6, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1
InChIKey: NSJHGQZIEWRJIZ-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 345.35, ALogP 3.43, HBA 4, HBD 0, PSA 63.68, QED 0.41
Compound (SMILES): COc1ccc(OCCN(C)Cc2ccccc2)cc1
InChIKey: GEHLCXBOLCJOMP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.36, ALogP 3.21, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): COc1ccccc1NCC(O)COc1ccc(C(C)(C)C)cc1.O=C(O)C(=O)O
InChIKey: JWKNZDQHKGAKGI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.44, ALogP 3.84, HBA 4, HBD 2, PSA 50.72, QED 0.81
Compound (SMILES): COc1ccc(C(=O)OCC2CC(c3ccccc3)=NO2)cc1OC
InChIKey: RMXFSYCDDXGVOI-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 341.36, ALogP 3.05, HBA 6, HBD 0, PSA 66.35, QED 0.76
Compound (SMILES): O=C(O)/C(=C\c1ccccc1Cl)c1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: WOWNJYCKJCOVOH-OWBHPGMISA-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 411.93, ALogP 4.2, HBA 4, HBD 1, PSA 74.68, QED 0.75
Compound (SMILES): CCOC(=O)c1c(N)nn(C(C)=O)c1-c1ccccc1
InChIKey: ICUQRWHANPQITF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.29, ALogP 1.97, HBA 6, HBD 1, PSA 87.21, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2cc(OC(=O)CN3C(=O)NC4(CCCC4)C3=O)ccc12
InChIKey: PZBHKCXYRPDLDD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 384.39, ALogP 2.13, HBA 6, HBD 1, PSA 105.92, QED 0.37
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)C1
InChIKey: YXHKYCUPYONBDS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.56, ALogP 1.68, HBA 6, HBD 0, PSA 101.06, QED 0.58
Compound (SMILES): CSCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1
InChIKey: MFIQMXOEHJHJQJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.43, ALogP 1.44, HBA 7, HBD 1, PSA 105.4, QED 0.83
Compound (SMILES): O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1
InChIKey: KXVAOSVMOONRFR-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 316.36, ALogP 1.96, HBA 5, HBD 1, PSA 81.16, QED 0.87
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)COc1ccccc1-c1ccccc1
InChIKey: BKEZWEPPGPIFBL-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.41, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1
InChIKey: VDEWCBLIGWPTEU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.36, ALogP 3.34, HBA 6, HBD 0, PSA 62.58, QED 0.67
Compound (SMILES): CCCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21
InChIKey: LBDKHEVUFPJWPE-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 347.42, ALogP 4.44, HBA 4, HBD 2, PSA 70.91, QED 0.52
Compound (SMILES): O=C(CSc1nnc2c(Cl)cc(C(F)(F)F)cn12)NCc1ccc(F)cc1
InChIKey: AFOZQLWXQTUSCH-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 418.8, ALogP 3.95, HBA 5, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): COc1ccc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c(OC)c1
InChIKey: WFTJGBFDQOVFOJ-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.4, ALogP 2.8, HBA 6, HBD 2, PSA 85.35, QED 0.87
Compound (SMILES): OC1(c2cn(Cc3ccccc3)nn2)CCCCC1
InChIKey: SPONSQCCSGXLFS-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 61530 nM (pChEMBL 4.210000038146973)
Descriptors: MW 257.34, ALogP 2.48, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): CCSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: FJAZUDPNBVRXPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.32, ALogP 2.83, HBA 5, HBD 1, PSA 69.8, QED 0.68
Compound (SMILES): O=C(CCCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc2c(c1)OCO2)Nc1ccccn1
InChIKey: OIFTUXDRYUGIFJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.57, ALogP 3.4, HBA 6, HBD 2, PSA 109.86, QED 0.54
Compound (SMILES): Fc1ccc(NC(S)=NCCc2ccc(Cl)cc2)cc1
InChIKey: CAZHFDOAPGZBNA-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 308.81, ALogP 4.42, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1c(C(=O)NC(C)C)oc2c1-c1n[nH]cc1CC2
InChIKey: BACWTNJCRHSDPN-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 259.31, ALogP 2.21, HBA 3, HBD 2, PSA 70.92, QED 0.87
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnn(CC)c2)cc1
InChIKey: LDTMSVZVALRAKM-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 286.38, ALogP 3, HBA 4, HBD 1, PSA 50.16, QED 0.89
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCc1ccccc1
InChIKey: ZVMICQYOGWAOSU-JOCQHMNTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.32, ALogP 2.56, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OC(=O)c1ccco1
InChIKey: OEVSYBVLOAMVAM-RIYZIHGNSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  4750 nM (pChEMBL 5.322999954223633)
Descriptors: MW 419.44, ALogP 2.79, HBA 8, HBD 1, PSA 106.28, QED 0.33
Compound (SMILES): C=CCn1c(S)nnc1-c1ccoc1C
InChIKey: DSXUGTKLONYCDV-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 221.28, ALogP 2.32, HBA 5, HBD 1, PSA 43.85, QED 0.64
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)NCCO
InChIKey: PEJHHXRCSYDQKY-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 397.46, ALogP 1.83, HBA 7, HBD 2, PSA 109.48, QED 0.53
Compound (SMILES): CCN1CCN(c2oc(-c3ccc(OC)cc3)nc2C#N)CC1
InChIKey: UMVKJGUHUYFWKN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 2.36, HBA 6, HBD 0, PSA 65.53, QED 0.86
Compound (SMILES): CCCCCCCCN1C(=O)N(C)C(N(O)C(=O)NC)C1(C)C
InChIKey: NKTGTVYDYJHUKC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 328.46, ALogP 2.85, HBA 3, HBD 2, PSA 76.12, QED 0.41
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)cc1
InChIKey: VUMVYCISCXDYFJ-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 397.89, ALogP 4.19, HBA 6, HBD 1, PSA 68.45, QED 0.71
Compound (SMILES): COc1ccc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(O)nc2c1
InChIKey: PMBSCFVSSGAIJL-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 444.54, ALogP 3.84, HBA 8, HBD 1, PSA 89.19, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1nc[nH]c1C(=O)NCc1ccccc1
InChIKey: PDEHDLLHIJNESD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.38, ALogP 2.27, HBA 3, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Br)c1ccc2c(c1)OCO2
InChIKey: QIOJRZNYRGOXID-FNORWQNLSA-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 331.17, ALogP 4.07, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@H]2[C@@H](OC3(C)O)[C@]2(C)C(=O)C=C[C@H]12
InChIKey: CNIULSUYTFOEHN-OEHPVWETSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.36, ALogP 1.44, HBA 5, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): Cl.NC1=NC2(CCCCC2)N(c2ccc(F)cc2)C(N)=N1
InChIKey: LIUZTMNYSLFIQY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.33, ALogP 1.94, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC3CC4C=CC3C4)CC2)cc1.O=C(O)C(=O)O
InChIKey: GDFIZEWONOIWJQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.5, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NNC(=O)c1sccc1-n1cccc1
InChIKey: GUGDQMJTVLAWSF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.39, ALogP 2.62, HBA 5, HBD 2, PSA 72.36, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc3ccccc3[nH]2)c1
InChIKey: MUIKTPZMBVNQFQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.25, ALogP 3.74, HBA 2, HBD 1, PSA 58.93, QED 0.55
Compound (SMILES): Cc1nn(CCC(N)=S)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: SOGVLVLJMVAFPR-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 370.43, ALogP 4.16, HBA 5, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccc(C)cc3)n2n1
InChIKey: DTMLFACGLCAGFE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 2.71, HBA 8, HBD 0, PSA 86.45, QED 0.36
Compound (SMILES): O=C(CCl)N(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: RUDVYHQSPGKLTL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 284.75, ALogP 4.07, HBA 1, HBD 1, PSA 36.1, QED 0.72
Compound (SMILES): Nc1cc(Oc2ccc(F)cc2F)cc([N+](=O)[O-])c1
InChIKey: GKLDSHJWEFVOCI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.2, ALogP 3.25, HBA 4, HBD 1, PSA 78.39, QED 0.53
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Br)ccc2N1Cc1cc(=O)n2ccccc2n1
InChIKey: DFGHDKMDWRYPTF-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 473.33, ALogP 3.84, HBA 5, HBD 0, PSA 67.04, QED 0.45
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)c(O)c3)C2=O)cc1O
InChIKey: QQALCZKCRPGYCZ-FWSOMWAYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 457.53, ALogP 4.67, HBA 6, HBD 2, PSA 79.23, QED 0.52
Compound (SMILES): COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1
InChIKey: AFXLHBRQFXVKKF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.58, ALogP 5.72, HBA 5, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Cn1ncc2c(=O)n(CC(=O)NC34CC5CC(CC(C5)C3)C4)cnc21
InChIKey: PHKACMJAEHGTMD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 341.42, ALogP 1.21, HBA 6, HBD 1, PSA 81.81, QED 0.91
Compound (SMILES): c1ccc2c(-c3nc(C4CCCCC4)no3)cc(-c3ccncc3)nc2c1
InChIKey: JZJPIZMQYGMHHS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.43, ALogP 5.39, HBA 5, HBD 0, PSA 64.7, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: CBKICCVIIMRDCR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): CC(=O)N/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NC1CCCCC1
InChIKey: MYQQRGBQUJDYCC-WJDWOHSUSA-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 331.37, ALogP 2.52, HBA 4, HBD 2, PSA 101.34, QED 0.49
Compound (SMILES): Cc1ccc(SCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ILSORKNJCGIWAZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 345.38, ALogP 2.86, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)C2CSC3(C)CCC(=O)N23)cc1S(=O)(=O)N1CCOCC1
InChIKey: CWBRKWGIHDVXDH-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 497.6, ALogP 0.95, HBA 8, HBD 1, PSA 122.32, QED 0.58
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1cnccn1
InChIKey: WFKGGIVBUCDHMP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.22, ALogP 1.46, HBA 5, HBD 1, PSA 73.34, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1sc(C)c(C)c1C(=O)c1ccc(C)cc1
InChIKey: KWWVIWATTSVDJX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.51, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: PYSQGUGELWTMPU-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 359.51, ALogP 5.53, HBA 2, HBD 2, PSA 32.26, QED 0.53
Compound (SMILES): CC(/C=C1\SC(=O)N(CCCC(=O)O)C1=O)=C\c1ccccc1
InChIKey: GYNBIQYSIWHSCB-MQZPGMTCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.39, ALogP 3.53, HBA 4, HBD 1, PSA 74.68, QED 0.81
Compound (SMILES): CCn1nc(C)cc1C(=O)Sc1ccc(C)cc1
InChIKey: CLYQAUKMOGLSRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.36, ALogP 3.45, HBA 4, HBD 0, PSA 34.89, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIKey: JBFDVHIPOLZSCA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.55, ALogP 7.24, HBA 5, HBD 0, PSA 33.2, QED 0.29
Compound (SMILES): O=C(Nc1ccccc1)N1CCCCC1c1cccnc1
InChIKey: VEOMAYPGEUGWOU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 281.36, ALogP 3.84, HBA 2, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCCCC1
InChIKey: JYQLTFKPZPHOIH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 247.34, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCC(NS(=O)(=O)c1ccc(OC)cc1)C(=O)O
InChIKey: PGPKGVWYCBSFDJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.31, ALogP 0.84, HBA 4, HBD 2, PSA 92.7, QED 0.8
Compound (SMILES): Cc1ccc(N=Nc2cc(C)ccc2O)c(C)c1
InChIKey: MIDDVGLBLRDZOA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 240.31, ALogP 4.73, HBA 3, HBD 1, PSA 44.95, QED 0.76
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(O)cc2)n1Cc1ccco1
InChIKey: XBETXYZFPWOTQK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 330.37, ALogP 1.87, HBA 7, HBD 2, PSA 107.17, QED 0.67
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: LEKSNGIRVGHIKJ-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 448.31, ALogP 4.42, HBA 5, HBD 2, PSA 97.22, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(C(=O)Nc3ccc(C(C)C)cc3)c2)CC1
InChIKey: HNWJKGZMZOPLRN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.56, ALogP 3.66, HBA 5, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1cc2ccccc2o1
InChIKey: CCGGZVBFGUPEQD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.32, ALogP 4.17, HBA 2, HBD 1, PSA 42.24, QED 0.76
Compound (SMILES): C=CCNc1nc(N)c(C(=O)Nc2cc(C)on2)s1
InChIKey: KYHQFPIQWGQKRL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.32, ALogP 1.87, HBA 7, HBD 3, PSA 106.07, QED 0.72
Compound (SMILES): O=C(NNc1ncccc1Cl)c1c(Cl)cccc1Cl
InChIKey: UBYNSHVHPRVNCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.58, ALogP 3.8, HBA 3, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)C1
InChIKey: MZAQOOWXHQBKBK-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 266.34, ALogP 3.71, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): COc1ccc(Oc2ccc(/C=C/C(=O)c3cccc(OC)c3)cc2[N+](=O)[O-])cc1
InChIKey: MCPYSXRDVSAVER-WUXMJOGZSA-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 405.41, ALogP 5.3, HBA 6, HBD 0, PSA 87.9, QED 0.22
Compound (SMILES): CCCCN=C(S)NNC(=O)c1nn(C)c(C)c1Cl
InChIKey: MXRUZDGXXZSXFB-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 303.82, ALogP 1.7, HBA 4, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): O=C1CC(c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
InChIKey: VHTSMQCKERNTNU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 433.47, ALogP 5.34, HBA 7, HBD 1, PSA 93.8, QED 0.41
Compound (SMILES): CN(C(=O)c1ccc(C#N)cc1)c1nnc(-c2cnccn2)s1
InChIKey: UFFOLOQJRKWHCO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.35, ALogP 2.14, HBA 7, HBD 0, PSA 95.66, QED 0.73