lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cn2cccc(NC(=O)CCC3CCCC3)c2=O)cc1
InChIKey: XMABHMVTFNZAFD-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 338.45, ALogP 4.11, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: LAXRPCJXBMBOJW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.38, ALogP 3.09, HBA 4, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): CCC(C)NC(=O)c1ccc(CSCc2cccc(F)c2)o1
InChIKey: YCZSMWXUMBWTJG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.38, HBA 3, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)n2CC(C)C)cc1
InChIKey: NPOWYDNZIRESFL-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 499.95, ALogP 5.41, HBA 7, HBD 1, PSA 81.93, QED 0.42
Compound (SMILES): CC(C)CCOCC(=O)Oc1ccccc1C(=O)O
InChIKey: RFLLIKHPLFTVJT-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 266.29, ALogP 2.35, HBA 4, HBD 1, PSA 72.83, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(-c3ccc(N4CCC(C)CC4)c([N+](=O)[O-])c3)n2)cc1OC
InChIKey: DZQJVZQEJCFMQF-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 424.46, ALogP 4.57, HBA 8, HBD 0, PSA 103.76, QED 0.42
Compound (SMILES): COc1cccc(OCC(=O)Nc2c(C(=O)Nc3ccc(OC)cc3OC)oc3ccccc23)c1
InChIKey: KABVWESPZNMFGR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.49, ALogP 4.73, HBA 7, HBD 2, PSA 108.26, QED 0.36
Compound (SMILES): Cc1ccc(N2C(=O)C(Cc3ccccc3)NC2=S)cc1
InChIKey: GDCLIUQWCZOQQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.4, ALogP 2.83, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1ccccn1)c1ccc2ccccc2c1O
InChIKey: AHDNTEHUSMILBP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.28, ALogP 3.19, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)o1
InChIKey: SGWXGBRHUNLFCV-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 420.43, ALogP 2.79, HBA 8, HBD 2, PSA 124.17, QED 0.47
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nc2cccnc21
InChIKey: DHZREWKXPYTRLE-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 292.36, ALogP 0.92, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1
InChIKey: ADQRPVJBSXOORK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.84, ALogP 5.64, HBA 3, HBD 1, PSA 55.13, QED 0.5
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(=O)NC2=O)cc1
InChIKey: IOKZEPVYTVBVRT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 246.27, ALogP 1.78, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): OCC1(CCOc2ccccc2)CCN(CCCn2cccn2)CC1
InChIKey: GPNSLTYXGHEHOG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.47, ALogP 2.82, HBA 5, HBD 1, PSA 50.52, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(CN2CCN(c3ccccc3OC)CC2)NC(=O)NC1c1ccccc1
InChIKey: POMBZGOAYUWIPI-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 450.54, ALogP 2.69, HBA 6, HBD 2, PSA 83.14, QED 0.63
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: WESYOALHBUWABX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 397.52, ALogP 4.41, HBA 3, HBD 0, PSA 36.44, QED 0.65
Compound (SMILES): COc1ccccc1OP(C)(=O)Nc1cccc(Br)c1
InChIKey: GGAVBASRIWXGOJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.16, ALogP 4.77, HBA 3, HBD 1, PSA 47.56, QED 0.78
Compound (SMILES): CN(CC(=O)NC1CCCc2ccccc21)C1CCCCC1
InChIKey: CLKIYRCBOURAQD-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  13333.3 nM (pChEMBL 4.875)
Descriptors: MW 300.45, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc3c(n2)CCCC3)cc1Cl
InChIKey: ZOLMRLSCRWYOGA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.79, ALogP 3.36, HBA 3, HBD 1, PSA 46.92, QED 0.94
Compound (SMILES): O=C(O)c1cc(NN=Nc2cccc(S(=O)(=O)O)c2)cc([N+](=O)[O-])c1
InChIKey: VCGONBIWYJBEHK-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 366.31, ALogP 2.65, HBA 7, HBD 3, PSA 171.56, QED 0.3
Compound (SMILES): N#Cc1cccc(C(c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)c1
InChIKey: BBXLVVXSPQHWIP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.57, ALogP 4.7, HBA 6, HBD 0, PSA 70.63, QED 0.57
Compound (SMILES): CC(C)=CCOc1ccc([C@@H]2COc3c(ccc4c3C=CC(C)(C)O4)C2)c(O)c1
InChIKey: IYXPSXBZRUGMFQ-SFHVURJKSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 392.5, ALogP 5.64, HBA 4, HBD 1, PSA 47.92, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2ccc(F)cc2)cc1
InChIKey: QBVSXHARDYFNAT-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 322.36, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C(c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: XUROSOAZLVGBOT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 3.6, HBA 4, HBD 0, PSA 47.1, QED 0.54
Compound (SMILES): C[C@@H](CN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1
InChIKey: NETYSLMPKAXDGY-WDDWZANVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.7, ALogP 4.47, HBA 6, HBD 3, PSA 88.4, QED 0.43
Compound (SMILES): CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N
InChIKey: RAGRANDXUKZFKB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.78, ALogP 3.23, HBA 5, HBD 1, PSA 65.09, QED 0.83
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1
InChIKey: QLJKULLHBGHQDQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.37, ALogP 6.3, HBA 3, HBD 1, PSA 32.34, QED 0.52
Compound (SMILES): CCc1ccc(OCCn2c(C3CC(=O)N(Cc4ccc(F)cc4)C3)nc3ccccc32)cc1
InChIKey: TZUJYWAFPMNJBH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.55, ALogP 5.33, HBA 4, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccncc1
InChIKey: SGXXNMCKKKZBSO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 257.29, ALogP 3.12, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCc2ccccc2C1
InChIKey: UWKRXJHAQYMAQZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.81, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCOC)cc3)c(=O)c2cc1OCC
InChIKey: MQJQKHPUYROGNK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.48, ALogP 1.91, HBA 7, HBD 2, PSA 111.65, QED 0.47
Compound (SMILES): O=C(NC1CCCC1)C1CCCN(S(=O)(=O)c2cccc3cccnc23)C1
InChIKey: HZSLQQAVLWAYSP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.51, ALogP 2.69, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): Cc1nc2ccccn2c1-c1nnco1
InChIKey: UENHYJBWTVEINR-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 200.2, ALogP 1.69, HBA 5, HBD 0, PSA 56.22, QED 0.6
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIKey: INTZCBCTOAVMHU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 2.08, HBA 9, HBD 0, PSA 91.6, QED 0.55
Compound (SMILES): CN1c2cccc3cccc(c23)N(C)C1(C)C
InChIKey: MWDXCMRAXBNEEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 11370 nM (pChEMBL 4.940000057220459)
Descriptors: MW 226.32, ALogP 3.46, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)N2CCCCC2)o1
InChIKey: CBTFRBKQPJAHOD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 307.38, ALogP 2.74, HBA 6, HBD 0, PSA 72.37, QED 0.81
Compound (SMILES): Cc1ccc(N/C=C(\C#N)c2ccc(OCCCF)cc2)cc1
InChIKey: OGOMVSFIBMIPRS-SAPNQHFASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.37, ALogP 4.71, HBA 3, HBD 1, PSA 45.05, QED 0.59
Compound (SMILES): O=C(O)CC(c1cccc2ccccc12)n1cccc1
InChIKey: WPHZWPLPYKHTTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 3.71, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
InChIKey: ZATLNUVJIJNASP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 456.52, ALogP 1.34, HBA 7, HBD 1, PSA 110.48, QED 0.6
Compound (SMILES): O=C(CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)Nc1ccccn1
InChIKey: YRTXOCLIMBQUBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.26, ALogP 3.9, HBA 5, HBD 2, PSA 83.56, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1
InChIKey: ZQMIMUCJKSLPIM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 464.54, ALogP 4.17, HBA 5, HBD 0, PSA 83.99, QED 0.4
Compound (SMILES): O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIKey: XGIUNRTXJGFTJI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.91, ALogP 5.67, HBA 2, HBD 1, PSA 36.1, QED 0.47
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: VOZZDAFVABXORO-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 531.63, ALogP 4.36, HBA 5, HBD 1, PSA 102.01, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC1CO1
InChIKey: IOHJQSFEAYDZGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 212.38, ALogP 4.7, HBA 1, HBD 0, PSA 12.53, QED 0.36
Compound (SMILES): Cc1c(N=C(S)N=C(NS(=O)(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: TVZKMJSWTIHPKZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.63, ALogP 3.83, HBA 6, HBD 2, PSA 97.82, QED 0.25
Compound (SMILES): COc1ccccc1CCNC(=O)CCn1c(=O)oc2ccccc21
InChIKey: ZDADYZNRPYBEBG-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 340.38, ALogP 2.35, HBA 5, HBD 1, PSA 73.47, QED 0.72
Compound (SMILES): Cc1occc1-c1nnc(SCC(=O)Nc2nc(C(C)(C)C)cs2)o1
InChIKey: PYNFSGQHNYQIDE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.48, ALogP 4.12, HBA 8, HBD 1, PSA 94.05, QED 0.67
Compound (SMILES): CC(C)/C=C1\CCc2c([nH]c3ccccc23)C1=O
InChIKey: CHJUVFADUKHSOH-PKNBQFBNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 239.32, ALogP 3.88, HBA 1, HBD 1, PSA 32.86, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(C)c5C)CC4)c3n2)cc1
InChIKey: RFNGJRFAHYMVMF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.54, ALogP 5.22, HBA 5, HBD 0, PSA 53.74, QED 0.41
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCCc1ccccc1
InChIKey: CEFYHJWIKNOCFP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 508.38, ALogP 4.46, HBA 5, HBD 1, PSA 109.62, QED 0.34
Compound (SMILES): Cc1cccn2c(=O)c(C=O)c(N3CCC4(CC3)OCCO4)nc12
InChIKey: RCTRFTHTQPVVOI-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.36, ALogP 1.16, HBA 7, HBD 0, PSA 73.14, QED 0.77
Compound (SMILES): O=C(Nc1nccs1)c1ccc(Cl)s1
InChIKey: VBGAHMPOZZJMQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.73, ALogP 3.11, HBA 4, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccccc1C(=N)NOC(=O)/C=C/c1ccccc1
InChIKey: JPPMYXIJXYYLIX-VAWYXSNFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.33, ALogP 3.08, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): CCOC(=O)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCOCC2)=N1
InChIKey: NSDVNGYSRSMMKR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.33, ALogP 1.37, HBA 8, HBD 0, PSA 85.61, QED 0.73
Compound (SMILES): Cc1cnc(NC(=O)CC(C)c2ccccc2)s1
InChIKey: FGRSIROENMMPIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.36, ALogP 3.58, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)OC1c1ccc([N+](=O)[O-])s1
InChIKey: UUSQVTZBPLYRHV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 2.9, HBA 6, HBD 0, PSA 85.04, QED 0.64
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc3nc(SCC(=O)N4CCCC4)sc3c2)cc1C
InChIKey: JTQJEBRNCLXHHR-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 455.61, ALogP 4.65, HBA 6, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(\O)c1cccc(Br)c1
InChIKey: DFCVOQVLCAHJAS-ZSOIEALJSA-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 389.16, ALogP 3.91, HBA 6, HBD 1, PSA 106.47, QED 0.41
Compound (SMILES): CC(=O)CC(=O)N=C(Nc1nc(C)cc(C)n1)NC1CCCCC1
InChIKey: LYUMDQDEDRWPLW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.42, ALogP 2.29, HBA 4, HBD 2, PSA 96.34, QED 0.5
Compound (SMILES): COc1ccc(CCNCc2c(-c3ccccc3)n(C)c3ccccc23)cc1.O=C(O)C(=O)O
InChIKey: LTROAIQPXQSEAJ-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 370.5, ALogP 5.19, HBA 3, HBD 1, PSA 26.19, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIKey: QGMSZGRDOGZSTD-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 451.52, ALogP 1.81, HBA 6, HBD 0, PSA 79.39, QED 0.64
Compound (SMILES): COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCc3cccnc3)C2=O)cc1OC
InChIKey: PFECLHMPDMURHL-DTQAZKPQSA-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 410.43, ALogP 1.39, HBA 7, HBD 2, PSA 109.86, QED 0.5
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccncc4)n3-c3ccccc3C)cs2)cc1
InChIKey: ZBUOKWBPHLPYTI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.63, ALogP 6.44, HBA 8, HBD 1, PSA 68.52, QED 0.28
Compound (SMILES): O=C(O)CC12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIKey: CMIJPLZEWJHJBD-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 261.32, ALogP 2.05, HBA 4, HBD 1, PSA 68.01, QED 0.9
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1
InChIKey: ZYFRABZQNQSBDX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.46, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)O
InChIKey: JVSHVQJBUZHUDZ-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 243.26, ALogP 2.11, HBA 3, HBD 1, PSA 59.3, QED 0.84
Compound (SMILES): Cc1ccccc1NC(=O)c1onc2c1CCCC2
InChIKey: MPGPWXWDJFDOQG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 256.3, ALogP 3.11, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=C(NCc1cccc(Br)c1)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: GKJKNVQNXOGOON-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 472.41, ALogP 4.47, HBA 4, HBD 1, PSA 54.34, QED 0.6
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC3(N4CCCCC4)CCCCC3)cc2)ccc1F
InChIKey: JGHDALCDBPNNLJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 487.64, ALogP 4.85, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): Cc1ccccc1N=C(S)NNC(=O)c1cccc(Br)c1
InChIKey: DKVLLZFQSHHOCN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.27, ALogP 3.61, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCCCN(C)Cc1cc(=O)oc2ccc3ccccc3c12
InChIKey: JMRPCSKBIXTCFK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 33.45, QED 0.52
Compound (SMILES): CCc1sc(C(=O)Nc2nc(C)cs2)cc1C
InChIKey: JSORPOBXBHIXLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.39, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CN(C)CCCNC(=O)C(=O)NCC1CCCO1
InChIKey: NLVZVQZDSFXTLS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.33, ALogP -0.65, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): O=C(C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1)N1CCCC1
InChIKey: CKOZXAQWQKDRFH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 401.53, ALogP 2.94, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2C(=O)NC(C)(c3ccc(Cl)cc3)C2=O)sc(C(=O)NC)c1C
InChIKey: GPPYNFUOANPQHW-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 506.97, ALogP 2.65, HBA 7, HBD 3, PSA 133.91, QED 0.39
Compound (SMILES): OC(c1cccs1)(c1cccs1)C1C[N+]2(CF)CCC1CC2.[Cl-]
InChIKey: UEAZYSCMAWVVHY-UHFFFAOYSA-M
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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.49, ALogP 3.83, HBA 3, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cn1c(NC(=O)c2cccs2)c(-c2cccs2)c(=O)c2ccccc21
InChIKey: LMSKQVULHSYFNW-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 366.47, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: XUYMPFWFJWBBBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.11, ALogP 5.36, HBA 6, HBD 0, PSA 68.58, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1c2nc3ccccc3nc2n2c1nc(O)c1ccccc12
InChIKey: BWJIRZLGRWMLIW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 372.38, ALogP 3.85, HBA 7, HBD 1, PSA 89.61, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CN3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: UQMYXOMMKPIMNS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.42, ALogP 3.07, HBA 6, HBD 0, PSA 54.63, QED 0.7
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1OC(=O)c1ccco1
InChIKey: ZZKAHJONVPFNPX-NTEUORMPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.43, ALogP 3.34, HBA 7, HBD 0, PSA 68.98, QED 0.35
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3cccc(Cl)c3)nc3cccnc32)cc1
InChIKey: PGKPWUHLZAZPRG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.9, ALogP 4.71, HBA 5, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CC(c1nc(O)c2ccccc2n1)N(C)c1ccc2ccccc2c1
InChIKey: PSNFTTTZTCDDON-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 329.4, ALogP 4.69, HBA 4, HBD 1, PSA 49.25, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)c1c[nH]c2ccccc12
InChIKey: KEZYTIZZNLLCGX-ZHACJKMWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.3, ALogP 4.06, HBA 1, HBD 1, PSA 32.86, QED 0.55
Compound (SMILES): COc1nc(C)ccc1-c1noc(-c2ccco2)n1
InChIKey: CWWOHKJSFMAKHS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.25, ALogP 2.71, HBA 6, HBD 0, PSA 74.18, QED 0.72
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O
InChIKey: VVLRQIWNIYIWPY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.96, ALogP 3.5, HBA 5, HBD 1, PSA 78.41, QED 0.58
Compound (SMILES): COc1cccc(CC(=O)Nc2cccc3ccccc23)c1
InChIKey: HGPWVPMXSPMFIF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 291.35, ALogP 4.03, HBA 2, HBD 1, PSA 38.33, QED 0.79