lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[N+]1(CC(O)c2ccccc2)CCCCCC1.[I-]
InChIKey: STCIQFPHEXJKMJ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 234.36, ALogP 2.74, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])nn(-c3ccc(Cl)cc3)[n+]2[O-])c1
InChIKey: COTXKRODMONAQA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.75, ALogP 3.12, HBA 6, HBD 1, PSA 99.93, QED 0.34
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIKey: YXKVPJLDVURINW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.52, ALogP 3.41, HBA 7, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): CCSc1nnc(NC(=O)c2cc(-c3ccc(C)c(C)c3O)[nH]n2)s1
InChIKey: LTTQCUUNKVCQRG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.48, ALogP 3.61, HBA 7, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1CCc1ccccc1
InChIKey: MYCQVAUSXCWYKG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 231.25, ALogP 0.36, HBA 4, HBD 2, PSA 80.88, QED 0.8
Compound (SMILES): Cc1ccc(Cn2cccc(NC(=O)NC3CCCCC3)c2=O)cc1
InChIKey: IIIZCWOSMAORTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.44, ALogP 3.66, HBA 3, HBD 2, PSA 63.13, QED 0.89
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1cccc(O)c1
InChIKey: FRVGXZYSWCACAO-ATVHPVEESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.01, HBA 5, HBD 2, PSA 69.64, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1ccccc1
InChIKey: PNBLAGJAUXZQTL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 257.32, ALogP 2.21, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2)cc1
InChIKey: QTPPCOYBDXFASS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.42, HBA 4, HBD 3, PSA 79.46, QED 0.57
Compound (SMILES): CCc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3CCOc3ccc(C)cc3)C2=O)cc1
InChIKey: AGMFPKZQNRUFSU-QJOMJCCJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.5, ALogP 4.1, HBA 5, HBD 1, PSA 80.64, QED 0.44
Compound (SMILES): CCCC(=O)Nc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIKey: OMQYFQXRDGCXBV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.37, ALogP 3.59, HBA 5, HBD 2, PSA 110.57, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QCXJAQSJWTXIFU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine 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)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 556.49, ALogP 4.53, HBA 5, HBD 1, PSA 103.86, QED 0.44
Compound (SMILES): O=c1c(Cl)c(NCc2ccccc2Cl)cnn1C12CC3CC(CC(C3)C1)C2
InChIKey: PGZZJXASCJZTDT-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 404.34, ALogP 5.09, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): COc1ccc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1
InChIKey: OGXGWRAUJVUGMZ-RMKNXTFCSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 311.77, ALogP 4.77, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1CCNS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JDGGTYAATFHXKW-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 405.91, ALogP 3.7, HBA 5, HBD 1, PSA 73.22, QED 0.65
Compound (SMILES): O=S(=O)(c1cccs1)N1CN(Cc2cccs2)c2nc3ccccc3nc21
InChIKey: NMVCWNXKLBQPAQ-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 414.54, ALogP 3.93, HBA 7, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)c1
InChIKey: XYFFYCPLBDAFDX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.38, ALogP 3.94, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): CC1CCN(CC(=O)c2cccc(C(F)(F)F)c2)CC1.O=C(O)C(=O)O
InChIKey: GESUBUFPAYFYBA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.31, ALogP 3.62, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): Cc1ccc(-c2noc(CN(C(=O)CCCCCN3C(=O)c4ccccc4C3=O)C(C)C)n2)cc1
InChIKey: UXWHGCXMLGZWIU-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  7530 nM (pChEMBL 5.123000144958496)
Descriptors: MW 474.56, ALogP 4.64, HBA 6, HBD 0, PSA 96.61, QED 0.31
Compound (SMILES): COc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)c1OCC(=O)O
InChIKey: SGCJTBABFGDQPM-YBFXNURJSA-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 482.51, ALogP 2.78, HBA 7, HBD 1, PSA 113.45, QED 0.6
Compound (SMILES): CCc1nnc(NC(=O)C2CCN(C(=O)NC3CCCCC3)CC2)s1
InChIKey: GLXABLYBOWNNKM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.5, ALogP 2.79, HBA 5, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(C)C)nc2N)cc1OC
InChIKey: URZWPVBVDZECQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 90474 nM (pChEMBL 4.039999961853027)
Descriptors: MW 321.4, ALogP 2.79, HBA 7, HBD 2, PSA 86.47, QED 0.8
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(CC(C)C)C(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: HTJYWTIFUQFTTG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 200.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.58, ALogP 2.7, HBA 6, HBD 2, PSA 114.04, QED 0.62
Compound (SMILES): Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C
InChIKey: SWDFUROZVGINMA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 248.35, ALogP 3.37, HBA 3, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): CCOC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: HJFVBPPEFJNNQX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 440.55, ALogP 1.46, HBA 8, HBD 2, PSA 127.35, QED 0.59
Compound (SMILES): Cc1[nH]c2ccccc2c1C1C(c2ccccc2)=NN=C(C(C)C)N1O
InChIKey: UPVANIXFMGVBAR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.43, ALogP 4.68, HBA 4, HBD 2, PSA 63.98, QED 0.72
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NC3CCCCC3)nc2-c2ccc(OC)cc2)cc1
InChIKey: JQLIVHMCKGAGNJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 464.59, ALogP 4.76, HBA 7, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): O=C(OCc1ccccc1)c1ccc(-c2nnn(Cc3ccccc3F)n2)cc1
InChIKey: RDJXMXKOKWTLQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.4, ALogP 3.88, HBA 6, HBD 0, PSA 69.9, QED 0.47
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccc(C)c1
InChIKey: WKRIPHPNOCMXTQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.44, ALogP 3.3, HBA 7, HBD 1, PSA 85.84, QED 0.68
Compound (SMILES): CCCn1cnc2c(S)nc(N)nc21
InChIKey: FNLDZYSLFKUVPO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 209.28, ALogP 1.11, HBA 6, HBD 2, PSA 69.62, QED 0.57
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(-c2cccnc2)cc(C)c1C#N
InChIKey: ZGGPHJFSKBYSSY-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 355.42, ALogP 2.94, HBA 7, HBD 0, PSA 92.94, QED 0.43
Compound (SMILES): Oc1nc(CN2CCN(c3ccccc3Cl)CC2)nc2ccsc12
InChIKey: ICLSUIGTKFNISP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.87, ALogP 3.37, HBA 6, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4ccco4)CC3)C2)cc1
InChIKey: PWZLQVDYVCVTCP-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 363.46, ALogP 3.67, HBA 4, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): Cc1ccccc1C#N
InChIKey: NWPNXBQSRGKSJB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 117.15, ALogP 1.87, HBA 1, HBD 0, PSA 23.79, QED 0.51
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)NCc1ccco1
InChIKey: HKHZLGSUYMTRMT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.52, ALogP 3.92, HBA 6, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccncc1)CC2
InChIKey: QQCMKTUHBUDYHK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.34, ALogP 2.3, HBA 4, HBD 0, PSA 51.66, QED 0.87
Compound (SMILES): O=C(Nc1ccc(OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1)c1ccccc1
InChIKey: KGJUEERRNZQJLG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.52, ALogP 4.47, HBA 6, HBD 1, PSA 72.7, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)NC(C)c1ccccc1
InChIKey: CINTUKOCOXPCRV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.81, ALogP 4.79, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)CNC(=O)c1ccco1)c1ccc2c(c1)OCO2
InChIKey: YJDBMFFLQVBFGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.51, ALogP 2.82, HBA 7, HBD 2, PSA 123, QED 0.54
Compound (SMILES): CCOc1cc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2cc1OCC
InChIKey: JQEJPCIPCOVEHX-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 340.38, ALogP 2.54, HBA 5, HBD 1, PSA 73.32, QED 0.75
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5ccccc5C#N)cc34)c2c1
InChIKey: UNUQJGDVJMRMAL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1
InChIKey: MHLZJFLWBWKNHR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.35, ALogP 1.53, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): Cc1c(C(=O)NC(C(C)C)C(C)C)cccc1[N+](=O)[O-]
InChIKey: CTIYXCBEMKTLEX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 278.35, ALogP 3.31, HBA 3, HBD 1, PSA 72.24, QED 0.66
Compound (SMILES): CC(=O)C1CCC2C3CC(C)C4=CC(=O)CC[C@@]4(C)C3C(O)C[C@@]12C
InChIKey: GZENKSODFLBBHQ-GEAQPVKKSA-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 344.5, ALogP 3.94, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccco1)C(=O)c1snc(C(N)=O)c1N
InChIKey: LLSHJODGGFNVJC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 427.49, ALogP 1.94, HBA 7, HBD 3, PSA 144.55, QED 0.5
Compound (SMILES): CN1/C(=C\C=C2\N=C(c3ccc(F)cc3)OC2=O)C(C)(C)c2ccccc21
InChIKey: DCNVMDHMCDHTGU-RRHLHDAOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.4, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.59
Compound (SMILES): COc1cc(N=Nc2cccc(S(N)(=O)=O)c2)c2ccccc2c1N
InChIKey: SWMNSABUWYKPAU-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 356.41, ALogP 3.49, HBA 6, HBD 2, PSA 120.13, QED 0.55
Compound (SMILES): O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCCO
InChIKey: CFKSLSCNQRNFDW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.31, ALogP 2.37, HBA 6, HBD 1, PSA 109.98, QED 0.49
Compound (SMILES): CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1cccc2ccccc12
InChIKey: KVUSUZUUGHCWEQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.39, ALogP 4.57, HBA 4, HBD 1, PSA 59.3, QED 0.55
Compound (SMILES): O=C(C1COc2ccccc2O1)N1CCc2ccccc21
InChIKey: HTRUZSTXHHAFMA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 2.42, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(-c2ccc(Br)cc2)o1
InChIKey: DILRWRGHNOFPNG-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 384.25, ALogP 2.63, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): O=C1CCCN1CCC(=O)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: HTCPBJLHAOBSOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 351.4, ALogP 2.38, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nc(O)nc3O)C2)cc1Cl
InChIKey: JHDJWPPWAWSHGO-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 456.91, ALogP 1.9, HBA 8, HBD 3, PSA 141.95, QED 0.62
Compound (SMILES): COC(=O)c1cnn2c(O)c(Cl)c(C)nc12
InChIKey: IFVIIQDKAGZEDA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.63, ALogP 1.18, HBA 6, HBD 1, PSA 76.72, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c(C)c1
InChIKey: PBPPYKZGIGTZNY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.53, ALogP 2.72, HBA 4, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): Cn1nnnc1SCC(=O)NC(=O)Cc1ccccc1
InChIKey: XNASKBNJYCPFKW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.34, ALogP 0.19, HBA 7, HBD 1, PSA 89.77, QED 0.79
Compound (SMILES): NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1
InChIKey: OPIXPPOTBPMVHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.89, ALogP 3.35, HBA 5, HBD 3, PSA 127.36, QED 0.39
Compound (SMILES): CSc1nc(Oc2ccc3ccccc3c2)c2sccc2n1
InChIKey: RQHGHXYLEDARBP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.43, ALogP 5.36, HBA 5, HBD 0, PSA 35.01, QED 0.38
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(Cl)cc(Cl)c1N
InChIKey: UQPDOVJIZTWALY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.13, ALogP 1.82, HBA 4, HBD 1, PSA 72.63, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2O)cc1
InChIKey: BDOYXDAAMLHNJB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 591.66, ALogP 3.03, HBA 9, HBD 3, PSA 168.41, QED 0.27
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3nc(SCc4ccccc4)nn32)cc1OC
InChIKey: BKWADWSUHRLCSF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 448.55, ALogP 5.26, HBA 8, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): Clc1cc(Cl)cc(C2=NCCC(c3ccccc3)O2)c1
InChIKey: LTDNSSBHKZWDOV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.19, ALogP 4.9, HBA 2, HBD 0, PSA 21.59, QED 0.77
Compound (SMILES): COc1ccc(CCNC(=O)CSc2cc(O)nc(N)n2)cc1OC
InChIKey: DMDYWWWHUQKOBX-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 364.43, ALogP 1.23, HBA 8, HBD 3, PSA 119.59, QED 0.47
Compound (SMILES): CN(C)S(=O)(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: QVNOARDNDHDPGP-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 269.15, ALogP 2.21, HBA 2, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIKey: ACRIENBXIIVXCZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.96, ALogP 2.5, HBA 6, HBD 3, PSA 103.01, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCC3CCN(C4CCCC4)C3)cnn2-c2cccc(Cl)c2)CC1
InChIKey: DARLBPMSWYXKLJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 556.15, ALogP 5.63, HBA 6, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): COCCN(CC(=O)NCc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1
InChIKey: FIUMRHWFGDBICI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.5, ALogP 1.38, HBA 8, HBD 2, PSA 119.09, QED 0.53
Compound (SMILES): COc1ccc(C2C(C(=O)OCC(=O)Nc3ccc(C)cc3)CCC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: PUUSERNCIDZBSW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.57, ALogP 4.68, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCNC(=O)C3)c2)cc1
InChIKey: OGTCVEINBLOSMM-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 415.52, ALogP 2.4, HBA 4, HBD 2, PSA 95.58, QED 0.73
Compound (SMILES): CCOc1ccc(C(=O)C(CCC(CN(C)C)C(=O)c2ccc(OCC)cc2)CN(C)C)cc1.Cl
InChIKey: VCLQGBDYJSBCHS-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 468.64, ALogP 4.69, HBA 6, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): Oc1[nH]c2ccccc2c1N=Nc1c(F)c(F)c(Cl)c(F)c1F
InChIKey: CKJOOAVXLBYVNK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.67, ALogP 5.5, HBA 3, HBD 2, PSA 60.74, QED 0.27
Compound (SMILES): Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1
InChIKey: LBLUTOJRCJFKCR-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 454.55, ALogP 3.84, HBA 6, HBD 2, PSA 110.28, QED 0.56
Compound (SMILES): Cc1ccc2cc(C3CC(c4ccco4)=NN3S(=O)(=O)c3ccccc3)c(Cl)nc2c1
InChIKey: UEBIRPFOIZUUNF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.94, ALogP 5.33, HBA 5, HBD 0, PSA 75.77, QED 0.39
Compound (SMILES): C(=C/c1ccco1)\C1=NN(c2ccccc2)C(c2ccco2)C1
InChIKey: VLTZONYFQFOYOS-ZHACJKMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 304.35, ALogP 4.89, HBA 4, HBD 0, PSA 41.88, QED 0.69
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCSc2ccccc2)cc1
InChIKey: CJXLVJDKLNNNIU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.45, ALogP 3.66, HBA 3, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): Cc1cccc(Cn2cccc(C(=O)Nc3cc(C)on3)c2=O)c1
InChIKey: XPZAJROTFGVSON-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.35, ALogP 2.75, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): CC1CCN(C(=O)COC(=O)/C=C/c2ccc(Br)o2)CC1
InChIKey: VJIYXQYGBZMZSN-HWKANZROSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.22, ALogP 2.86, HBA 4, HBD 0, PSA 59.75, QED 0.61
Compound (SMILES): O=C(c1ccc(COc2ccccc2Cl)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VBMWOZQJJGTERD-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 454.91, ALogP 4.2, HBA 6, HBD 0, PSA 64.38, QED 0.56
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3ccccc3c2=O)cc1
InChIKey: XHGNKAUDCTXPRU-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 435.51, ALogP 3.79, HBA 7, HBD 1, PSA 86.36, QED 0.33
Compound (SMILES): CCCNC(=O)c1cccc(S(=O)(=O)N2CC3(C)CC2CC(C)(C)C3)c1
InChIKey: WLTUPXUMJHEGCB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.54, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIKey: UKTLZOJDASYTOW-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 532.58, ALogP 3.66, HBA 9, HBD 2, PSA 165.44, QED 0.27
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccc(Cl)cc3)nc2n1
InChIKey: YJLFPZVMANUJND-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 5.18, HBA 6, HBD 1, PSA 60.68, QED 0.51
Compound (SMILES): CCc1nc(SCc2cccnc2)nc(O)c1C
InChIKey: QYPNDQHIGWAQSH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.35, ALogP 2.74, HBA 5, HBD 1, PSA 58.9, QED 0.68
Compound (SMILES): CCCSCCCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1
InChIKey: DBGRXVGDFBLUIM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 368.5, ALogP 4.68, HBA 4, HBD 1, PSA 55.13, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2cccnc2)CC1
InChIKey: ZTYHNFFOQCHBLR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 453.55, ALogP 3.96, HBA 6, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): O=C1c2ccccc2-c2ccc(/N=[N+](\[O-])c3ccc4c(c3)C(=O)c3ccccc3-4)cc21
InChIKey: JSNDZHZWPXDSIA-DQSJHHFOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 402.41, ALogP 6.04, HBA 4, HBD 0, PSA 72.57, QED 0.2
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YNGFDSZOARZLEG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.35, ALogP 5.42, HBA 2, HBD 1, PSA 34.03, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2c3c4c(cc12)OCCN4CCC3
InChIKey: BWKJTRCPBASRJS-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 257.29, ALogP 2.25, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: YLKFQKPLNMHTFX-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 343.45, ALogP 2.37, HBA 4, HBD 0, PSA 53.51, QED 0.86
Compound (SMILES): Cc1ncc(CO)c2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c1C2
InChIKey: XWIULPGVWZXLAX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 538.55, ALogP 5.79, HBA 7, HBD 2, PSA 97.23, QED 0.21