lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc(CN(Cc3cccs3)C(S)=Nc3cccc(C)c3)c(O)nc2cc1OC
InChIKey: HYSOMDCGQIUVPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 479.63, ALogP 5.95, HBA 6, HBD 2, PSA 67.18, QED 0.19
Compound (SMILES): CCCOc1ccc(C(=O)C(c2ccccc2)N2CCOCC2)cc1.Cl
InChIKey: IUSSVENDVJGLJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.44, ALogP 3.73, HBA 4, HBD 0, PSA 38.77, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)N1C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]3N(C)c4ccc(OC)cc4[C@]23C[C@H]1C(=O)OC
InChIKey: NINQMRVSOYKVAZ-SZUKKWSHSA-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 549.6, ALogP 1.14, HBA 11, HBD 0, PSA 141.11, QED 0.34
Compound (SMILES): Fc1ccc(-n2nnnc2-c2cnn(-c3cccc(F)c3)c2C(F)(F)F)cc1
InChIKey: WCYPWZFGLNCBAG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4960 nM (pChEMBL 5.304999828338623)
Descriptors: MW 392.29, ALogP 3.81, HBA 6, HBD 0, PSA 61.42, QED 0.5
Compound (SMILES): CCOc1ccc(NC(=S)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1
InChIKey: NYRMNBQHUPSJPZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.56, ALogP 2.23, HBA 7, HBD 1, PSA 65.99, QED 0.72
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCC(c4nncn4CC)CC3)C2=O)cc1
InChIKey: HWACEYURBBJMBL-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 411.51, ALogP 2.6, HBA 7, HBD 0, PSA 80.56, QED 0.65
Compound (SMILES): O=C(Nc1cn(-c2ccccc2)nc1-c1cccs1)c1ccco1
InChIKey: PDOHAZQHURJVQL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 335.39, ALogP 4.45, HBA 5, HBD 1, PSA 60.06, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1
InChIKey: GULOENYOTPLCJV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.4, ALogP 2.5, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: NCFDOXWUWRWZFU-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 320.35, ALogP 2.85, HBA 6, HBD 1, PSA 113.68, QED 0.9
Compound (SMILES): COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: UAAMMPIEVGTBAO-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 404.43, ALogP 3.3, HBA 8, HBD 0, PSA 88.36, QED 0.47
Compound (SMILES): CCOC(=O)C1(CC)NC(c2ccc(N(C)C)cc2)C2C(=O)N(C)C(=O)C21
InChIKey: LOQQSTKCOAGMGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.45, ALogP 1.34, HBA 6, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): Cc1cc(-c2nnco2)c(C)n1-c1ccc(F)cc1
InChIKey: PWXPFXNCRZELGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 257.27, ALogP 3.28, HBA 4, HBD 0, PSA 43.85, QED 0.71
Compound (SMILES): CN1CCC(Oc2ccccc2Sc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: YOCZWUSJPUOMOQ-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 299.44, ALogP 4.31, HBA 3, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CC(C)N1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1
InChIKey: HFOPEKGPORHVAN-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 352.5, ALogP 1.79, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): COC(=O)CSc1cc(SCC(=O)OC)c(C#N)c(SCC(=O)OC)c1
InChIKey: HWENCVNKCICZPZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.51, ALogP 2.35, HBA 10, HBD 0, PSA 102.69, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](c2ccccc2)[C@]2(C)C[C@H]2[C@@H](C)C(=O)Nc2ccc3ccccc3c2)no1
InChIKey: GEZMALYAXNUEJF-TWKFLARCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.57, ALogP 5.91, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): Sc1nncn1NCc1ccc(Cl)cc1Cl
InChIKey: IPDPIERKAHPAGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 275.16, ALogP 2.62, HBA 5, HBD 2, PSA 42.74, QED 0.85
Compound (SMILES): O=C1CC(N2CCC(c3nc4ccccc4o3)CC2)C(=O)N1Cc1cccs1
InChIKey: HNDWFGSXQQWWHK-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 395.48, ALogP 3.4, HBA 6, HBD 0, PSA 66.65, QED 0.63
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2ccccc12)Nc1cccc(C(=O)O)c1
InChIKey: JSFNAZLAZZIAAM-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 415.47, ALogP 4.73, HBA 5, HBD 2, PSA 92.18, QED 0.35
Compound (SMILES): COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)c1
InChIKey: KMFXHEBBOCEAFT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  18060 nM (pChEMBL 4.743000030517578)
Descriptors: MW 352.77, ALogP 1.36, HBA 6, HBD 0, PSA 68.31, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(C2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1
InChIKey: OLBWHETZCSKTPE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.49, ALogP 5.86, HBA 3, HBD 1, PSA 49.66, QED 0.67
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1
InChIKey: PHVLNRZLQDGIAJ-DVMWJLJYSA-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 362.43, ALogP 4.51, HBA 3, HBD 0, PSA 63.45, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O
InChIKey: MUHMMJUVRRXXHY-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 377.44, ALogP 2.87, HBA 4, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(Sc2ccccc2Cl)c([N+](=O)[O-])c1
InChIKey: JVIVUSCHJWLOEZ-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 419.93, ALogP 4.61, HBA 5, HBD 1, PSA 75.48, QED 0.52
Compound (SMILES): CNC(=O)C1C(S)=NC(N)=C(C#N)C1c1ccccc1
InChIKey: UMACFRGFIPWFNX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.36, ALogP 1.17, HBA 4, HBD 3, PSA 91.27, QED 0.71
Compound (SMILES): CCN(CC)C(=O)CSC1=C(C#N)C(c2cccs2)C=C(C)N1
InChIKey: NNJJJLNEZYAGCG-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 347.51, ALogP 3.68, HBA 5, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): COc1ccc(Nc2cc(C)c3ccccc3n2)cc1
InChIKey: OMQXICZOJACACB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.33, ALogP 4.3, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccccc2C)cc1
InChIKey: CDNAHPOETPIMFD-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 284.32, ALogP 3.43, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccc2nc3c(cc2c1)Cc1ccccc1-3
InChIKey: VRSUDBJGROIBQJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 247.3, ALogP 3.81, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): Cn1c(NCc2ccccc2Cl)nc2ccccc21
InChIKey: PBTQSNQMDKWLNT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.75, ALogP 3.84, HBA 3, HBD 1, PSA 29.85, QED 0.78
Compound (SMILES): Oc1ccc(Br)cc1-c1nc2cnccn2c1NC1CCCCC1
InChIKey: FWKJUAIFSJKLGR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.28, ALogP 4.61, HBA 5, HBD 2, PSA 62.45, QED 0.69
Compound (SMILES): O=C1CCCc2c1nc(-c1ccco1)n2O
InChIKey: OVBYGPJDKVCWCT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 218.21, ALogP 1.9, HBA 5, HBD 1, PSA 68.26, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1c(O)nc2cccc3c2c1-c1ccccc1C3=O
InChIKey: CHGIZUQZOOIUTL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.36, ALogP 4.38, HBA 4, HBD 1, PSA 67.26, QED 0.48
Compound (SMILES): CCN(CCNC(=O)c1ccc(CSc2nc3cc[nH]cc-3n2)cc1)c1ccccc1
InChIKey: NRGAULNGKCRJOO-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 431.57, ALogP 4.46, HBA 5, HBD 2, PSA 73.91, QED 0.38
Compound (SMILES): CCC1(C)Cc2c(sc3nc(NN)n(C)c(=O)c23)CO1
InChIKey: OUGNNNKXMALOAU-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 294.38, ALogP 1.52, HBA 7, HBD 2, PSA 82.17, QED 0.65
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N1
InChIKey: ZNKFMGTYJLIMOM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.34, ALogP -0.33, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)CC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: BCDXYXGYCNRHGZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.51, ALogP 4.04, HBA 4, HBD 2, PSA 57.26, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCC(C(N)=O)(N2CCCCC2)CC1
InChIKey: SZCGSBOXQXIPNN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 441.53, ALogP 1.7, HBA 6, HBD 3, PSA 120.76, QED 0.59
Compound (SMILES): Oc1ccccc1-c1cc(-c2cccc(F)c2)[nH]n1
InChIKey: XCFBEFAETIBBCV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.26, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(N)N2C(=O)C(C)SC2=C(C(=O)OC)C1c1ccccc1OC
InChIKey: ILCPEENVIYSJBC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.47, ALogP 1.87, HBA 8, HBD 1, PSA 108.16, QED 0.72
Compound (SMILES): Cc1ccc(C2C(C(=N)S)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: CJKSMIXGEGEQGJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 342.46, ALogP 3.83, HBA 4, HBD 3, PSA 76.17, QED 0.43
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(CC(=O)NCC4CCCO4)cnc32)cc1
InChIKey: JCXOAVPVIMSZCX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 384.4, ALogP 0.28, HBA 9, HBD 1, PSA 113.16, QED 0.65
Compound (SMILES): COc1cc(C2CC(c3cccnc3)=NN2c2ccc(F)cc2)cc(OC)c1OC
InChIKey: VTERAFNFGAIBOC-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 407.45, ALogP 4.6, HBA 6, HBD 0, PSA 56.18, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCN3CCOCC3)cc2c1
InChIKey: OVQQKOSWIHTBTJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.36, ALogP 1.24, HBA 4, HBD 2, PSA 66.59, QED 0.87
Compound (SMILES): CC(C)(C)n1cnc2cc(NC(=O)c3cccs3)ccc21
InChIKey: KWASWJQOIWDSGD-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 299.4, ALogP 4.11, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cc(O)nc(NN/C=C2/C(=O)N(c3ccccc3)C(=O)c3ccccc32)n1
InChIKey: JZDNXUHZIKNIPX-SFQUDFHCSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.4, ALogP 2.64, HBA 7, HBD 3, PSA 107.45, QED 0.36
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3ccccn3)C=C2C1=O
InChIKey: WHFJXHKETRMVFW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 450.49, ALogP 2.45, HBA 8, HBD 0, PSA 102.87, QED 0.44
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12
InChIKey: PLWJFQJDRUWHGM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.84, ALogP 4.11, HBA 4, HBD 1, PSA 53.68, QED 0.71
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
InChIKey: LLNNFUXDTMNJQE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.59, ALogP 3.01, HBA 3, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CC[C@@]2(CCCN(C(=O)c3ccncc3)C2)C1
InChIKey: AQUYKMOPAIXYNW-OAQYLSRUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP 3.38, HBA 3, HBD 1, PSA 65.54, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCn4c(C)nc5ccccc54)nn23)cc1F
InChIKey: MLCFMCBKDNDNSM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 525.61, ALogP 5.36, HBA 8, HBD 1, PSA 90, QED 0.22
Compound (SMILES): COC(=O)c1c(SCC(=O)Nc2cccc(Cl)c2C)[nH]c2ccccc2c1=O
InChIKey: IQCIORYQNBACGW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.89, ALogP 4.01, HBA 5, HBD 2, PSA 88.26, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1
InChIKey: YNVHYIMGLNDKBP-FOWTUZBSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 69.27, QED 0.63
Compound (SMILES): CC(C)n1nc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c2ccccc2c1=O
InChIKey: DUWCNYMPNAVXRW-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 389.41, ALogP 3.5, HBA 6, HBD 1, PSA 94.05, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1cccs1
InChIKey: HGINFPWPZIZXJL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.53, ALogP 4, HBA 6, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): CCc1ccccc1NC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: CRYVBKCQYZODAA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): O=C(Oc1cc(=O)oc2c1c(=O)n1c3c(cccc23)CC1)c1ccc(F)cc1
InChIKey: NAHCSNQACRQWGB-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 377.33, ALogP 3.02, HBA 6, HBD 0, PSA 78.51, QED 0.4
Compound (SMILES): CCOC(=O)c1cccc2c1N[C@@H](c1ccc(F)cc1)[C@H]1CC=C[C@@H]21
InChIKey: XXHWDSGFRVUSIG-GJYPPUQNSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 337.39, ALogP 4.83, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2)ccc1OCc1c(C)noc1C
InChIKey: KACRUVUDSKRWAC-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67029 nM (pChEMBL 4.173999786376953)
Descriptors: MW 353.37, ALogP 4.1, HBA 6, HBD 0, PSA 70.79, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)cc1
InChIKey: PGAWODUZPYYODA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.37, ALogP 3.82, HBA 6, HBD 0, PSA 74.33, QED 0.52
Compound (SMILES): CCn1c(S)nnc1-c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: FOZGLWGFHDPQEU-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 360.39, ALogP 3.22, HBA 8, HBD 1, PSA 61.42, QED 0.73
Compound (SMILES): CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3)N(CCN3CCOCC3)C=C2C1=O
InChIKey: YEXXTMQEIZGSAW-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 537.62, ALogP 3.44, HBA 8, HBD 0, PSA 99.94, QED 0.37
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: DXLMYQCIEIQCPE-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 500.45, ALogP 5.69, HBA 4, HBD 1, PSA 52.65, QED 0.44
Compound (SMILES): COc1ccccc1CSc1nc(-c2ccc([N+](=O)[O-])cc2)c[nH]1
InChIKey: BQCGRTJRCPRTMQ-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 341.39, ALogP 4.29, HBA 5, HBD 1, PSA 81.05, QED 0.41
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CSc2nc3cccnc3n2C)c1
InChIKey: DPFRLQUOOVXBLR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 3.5, HBA 7, HBD 1, PSA 78.27, QED 0.6
Compound (SMILES): CC(C)CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: RHVDCYQUWOZPSG-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 366.34, ALogP 3.78, HBA 5, HBD 1, PSA 72.43, QED 0.75
Compound (SMILES): COc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])cc1
InChIKey: RBCUVQVROOQHQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.3, ALogP 2.76, HBA 6, HBD 0, PSA 83.72, QED 0.44
Compound (SMILES): O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cc2ccccc2oc1=O
InChIKey: JPJUKAAKTQTRQV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.39, ALogP 4.36, HBA 5, HBD 1, PSA 76.61, QED 0.47
Compound (SMILES): COCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O
InChIKey: XPNCDBGUXXYPHP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.35, ALogP 1.84, HBA 5, HBD 1, PSA 88.85, QED 0.61
Compound (SMILES): COCCCn1c(SCc2nnc(-c3ccc(OC)c(OC)c3)o2)nc2ccccc2c1=O
InChIKey: SMJFUUWHUMZKDL-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 468.54, ALogP 3.79, HBA 10, HBD 0, PSA 101.5, QED 0.2
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2c(Oc3ccccc3)nc3ccccn3c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: QURBOUXDDKUCPZ-LVZFUZTISA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 518.53, ALogP 3.83, HBA 9, HBD 1, PSA 123.42, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC(=O)Nc1cc(Cl)cc(Cl)c1)n2C
InChIKey: CZXHKBLFHGFFQK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.46, ALogP 4.03, HBA 7, HBD 1, PSA 110.6, QED 0.39
Compound (SMILES): CCOC(=O)C1CCc2sc(N)c(C#N)c21
InChIKey: RYXYACUFYJOZQH-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 236.3, ALogP 1.79, HBA 5, HBD 1, PSA 76.11, QED 0.79
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)c2ccccc2n1)Nc1ccc(F)cc1
InChIKey: IKICSBXCIWOCHE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.46, ALogP 5.17, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): CC(O)CNc1nc2sc3c(c2c(=O)n1CCc1ccccc1)CCCCC3
InChIKey: BJHSGVWKRXWNEU-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 397.54, ALogP 3.76, HBA 6, HBD 2, PSA 67.15, QED 0.62
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)OC2CCCCC2)n1
InChIKey: RKGONRUOLKDFSM-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 304.42, ALogP 3.54, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3cccc(F)c3)c2C(=O)Nc2ccccc2OCC)C1
InChIKey: GDLLVVLPNASPNP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 497.59, ALogP 5.66, HBA 6, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)Nc3cccnc3)C2=O)cc(OC)c1OC
InChIKey: HSCAHGZMFCAKOO-SXGWCWSVSA-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 445.52, ALogP 2.95, HBA 8, HBD 1, PSA 89.99, QED 0.51
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cccc(-n2cccc2)c1
InChIKey: CYVZBIJGEDTWEF-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.28, ALogP 4.49, HBA 3, HBD 1, PSA 54.34, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3CCC(O3)C2C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIKey: URUDGDDQSSVEET-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.48, ALogP 3.86, HBA 6, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): NC(=O)c1sc2nccc(Nc3ccccc3)c2c1N
InChIKey: WZUJMBPFVFURFH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.34, ALogP 2.72, HBA 5, HBD 3, PSA 94.03, QED 0.69
Compound (SMILES): Cc1ccc(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIKey: SJKZSURXGGPPSD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.37, ALogP 3.73, HBA 3, HBD 1, PSA 42.23, QED 0.91
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIKey: DGPJFZPMCRYJDC-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 495.58, ALogP 3.98, HBA 7, HBD 2, PSA 114.46, QED 0.38
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)cc1
InChIKey: LPELJPPHTHQZOF-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 421.44, ALogP 4.32, HBA 5, HBD 2, PSA 77.24, QED 0.66
Compound (SMILES): Fc1cccc(CSc2ccc3nnc(-c4cccnc4)n3n2)c1
InChIKey: OHGVYASVLDCXDC-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 337.38, ALogP 3.62, HBA 6, HBD 0, PSA 55.97, QED 0.53
Compound (SMILES): NC(=O)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCCC4
InChIKey: ILNZPCHQXNINAG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 425.54, ALogP 2.94, HBA 8, HBD 1, PSA 95.28, QED 0.4
Compound (SMILES): COc1ccc(NC2=NC(=O)/C(=C\C=C\c3ccco3)S2)cc1
InChIKey: FBEAFECLSJNFGP-XEXQVEHGSA-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 326.38, ALogP 3.93, HBA 5, HBD 1, PSA 63.83, QED 0.86
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)cc2sccc21
InChIKey: LQULIBLJKVUPHY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.66, ALogP 4.54, HBA 5, HBD 0, PSA 48.79, QED 0.55
Compound (SMILES): COC(=O)c1cc(=O)nc2sccn12
InChIKey: YPIZITNNUSTRMY-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 210.21, ALogP 0.54, HBA 6, HBD 0, PSA 60.67, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)N/C(=C/C=C/c2ccccc2)C(=O)NCCCO)cc1
InChIKey: KDVMAYKPUPQRAR-RNEIAKJQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.53, ALogP 3.69, HBA 4, HBD 3, PSA 87.66, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1
InChIKey: QYCMAZBBBAUYLE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.45, ALogP 3.39, HBA 5, HBD 1, PSA 72.47, QED 0.64