lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C1CCN(C(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: HOYQWEDYTRJMHL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.49, ALogP 1.93, HBA 6, HBD 2, PSA 109.41, QED 0.83
Compound (SMILES): CCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: PZAAYVHEARDRPJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.33, ALogP 3.26, HBA 5, HBD 0, PSA 65.49, QED 0.47
Compound (SMILES): COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(O)nc2cc1OC
InChIKey: DHGCREYINBVWTH-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 498.56, ALogP 3.85, HBA 7, HBD 2, PSA 96.39, QED 0.46
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: QYROMSWMJQHODQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.4, ALogP 4.77, HBA 5, HBD 0, PSA 66.89, QED 0.5
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: KFIOYFNTVQOZBK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 4.57, HBA 6, HBD 1, PSA 92.62, QED 0.58
Compound (SMILES): Cc1ccccc1-n1nc(C(=O)O)cc1-c1ccccc1
InChIKey: HVMRXJIAQBCGKL-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 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CC1SC(NN=C2CCC(C(C)(C)C)CC2)=NC1=O
InChIKey: YJLMSRYZGDQCKW-WJDWOHSUSA-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 281.42, ALogP 3.19, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): Cc1cc(C)c2nncn2n1
InChIKey: ONNPSHRCILKBMB-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 148.17, ALogP 0.74, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NCCS2)c1
InChIKey: ODDGNCOLWASLCW-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 208.24, ALogP 2.09, HBA 4, HBD 0, PSA 55.5, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccccc2)nn1
InChIKey: FLWUGPJTSMWQPM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.76, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIKey: NFGRNADOIZUJGR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.14, ALogP 3.77, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c(OC)c1
InChIKey: ICIYQFNVVXCXOK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 518.53, ALogP 2.79, HBA 9, HBD 2, PSA 130.01, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: YQOFZWDSOXVCFV-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 369.44, ALogP 0.04, HBA 5, HBD 1, PSA 110.01, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2oc(C(O)c3cccc(Cl)c3)cc2c1
InChIKey: LZUJVVSSNKDVHT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.7, ALogP 4.08, HBA 4, HBD 1, PSA 76.51, QED 0.58
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIKey: OBCJZVOHGUNFFH-CYBMUJFWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.39, ALogP 2.9, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3)c21
InChIKey: FWHLVHFWWWVAPQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.42, ALogP 3.88, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): COc1ccc(-c2nnn3c2nc(N2CCCC(C)C2)c2ccccc23)cc1
InChIKey: IGEJAOXEHDULJM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.46, ALogP 4.19, HBA 6, HBD 0, PSA 55.55, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1ccc2cccnc21
InChIKey: XGWGMCQQIFZABU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.75, ALogP 2.93, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)nc3c(c2O)CCCC3)cc1
InChIKey: BFRZHIONYCPRSG-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 342.4, ALogP 2.35, HBA 5, HBD 3, PSA 91.68, QED 0.78
Compound (SMILES): CC#CC#Cc1cccc(=O)o1
InChIKey: UWYAPVRBARIIOV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 158.16, ALogP 1.01, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc1
InChIKey: WKXOPQGHAXBUEW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 449.5, ALogP 4.62, HBA 6, HBD 1, PSA 86.85, QED 0.53
Compound (SMILES): CCOc1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccc(OC)cc3)=N2)cc1
InChIKey: BXPOGANIZRWKLC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 405.89, ALogP 5.7, HBA 5, HBD 1, PSA 55.21, QED 0.59
Compound (SMILES): CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIKey: HBXJKBFXVUKEHL-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 448.01, ALogP 4.82, HBA 6, HBD 0, PSA 55.2, QED 0.42
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: HHFFXMSUGKOOFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.39, ALogP 4.24, HBA 6, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: XJIPBORERCFIIP-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 284.23, ALogP 3.05, HBA 5, HBD 1, PSA 114.96, QED 0.59
Compound (SMILES): Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: MLLSKVWMJJYEMC-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 535.48, ALogP 4.59, HBA 8, HBD 2, PSA 112.7, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2cccnc2)cc(-c2nc3cc(Cl)ccc3o2)c1O
InChIKey: ZGMUDXMBAYBPQF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.8, ALogP 4.81, HBA 5, HBD 2, PSA 88.25, QED 0.5
Compound (SMILES): c1ccn2cc(CSc3nnc4ccccn34)nc2c1
InChIKey: HFJGPBPOOBVBBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.34, ALogP 2.67, HBA 6, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1
InChIKey: ULBDHOSWHVAMCE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.36, ALogP 1.99, HBA 5, HBD 2, PSA 93.09, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C
InChIKey: GKMOLWLDSYCZBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.46, ALogP 3.47, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3cccc(F)c3)c(=O)c21
InChIKey: SQYBJTVBTGFCFF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.35, ALogP 2.67, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5c(C)noc5C)cc34)c2c1
InChIKey: KJYBPECHSKYADV-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.48, ALogP 5.05, HBA 6, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: KIWKBEUXGWEULU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 457.43, ALogP 2.73, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1cccs1
InChIKey: UFDPWGXDFVZEIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.38, ALogP 3.44, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): CCN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(C)c1
InChIKey: VFIZUXWCLDZLDI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.51, ALogP 3.26, HBA 5, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): CC(C)CNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIKey: WFGPASXWTWEUJM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 388.39, ALogP 3.9, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CC1(C)C(O)CC[C@]2(C)C1CC[C@@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CCC21C
InChIKey: MPDGHEJMBKOTSU-HJKJLEMASA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2OCC)c1
InChIKey: AQAXAEXNFBBDDD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.45, ALogP 5.18, HBA 2, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1
InChIKey: HUBOXCPFYXWBJS-YVLHZVERSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.58, ALogP 4.18, HBA 6, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(N(C)C)cc2)n1
InChIKey: VUZHOJLSFXANKT-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.45, ALogP 4.24, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIKey: NBCPIOWHSJPEJQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.5, ALogP 3.15, HBA 4, HBD 0, PSA 67.65, QED 0.8
Compound (SMILES): CCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIKey: XSILANFSEVEIRA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.25, ALogP 2.08, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N
InChIKey: VPVNUZANVWHEPW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.35, ALogP 2.98, HBA 5, HBD 1, PSA 100.63, QED 0.92
Compound (SMILES): Cn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
InChIKey: BBLHPUVBBRGMRK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 374.45, ALogP 1.77, HBA 8, HBD 2, PSA 115.79, QED 0.64
Compound (SMILES): CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1
InChIKey: VWUOIYKDDSYWTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 426.61, ALogP 4.45, HBA 6, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CC(=O)c1ccc(Nc2ccc(-c3ccccc3C)nn2)cc1
InChIKey: SURGCMDBBLDDSZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.37, ALogP 4.4, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): CCOc1ccccc1C(N)=O
InChIKey: SBNKFTQSBPKMBZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 165.19, ALogP 1.18, HBA 2, HBD 1, PSA 52.32, QED 0.73
Compound (SMILES): CC(=O)ON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIKey: LHBSTAUWUDEKOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.4, ALogP 3.34, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): C=CC12C=CC=CN1C(C(=O)OC)=C(C(=O)OC)C(C(=O)OC)=C2C(=O)OC
InChIKey: ICAOSGOAKOHEDF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 389.36, ALogP 0.55, HBA 9, HBD 0, PSA 108.44, QED 0.38
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: LYYRGOXPVYERAH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 493.99, ALogP 3.5, HBA 7, HBD 1, PSA 97.83, QED 0.54
Compound (SMILES): CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2ccc(C)cc2Cl)CC1
InChIKey: MFWHSZCPGXGSCI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.99, ALogP 4.96, HBA 5, HBD 2, PSA 79.26, QED 0.56
Compound (SMILES): CCOc1ccc2cc(C#N)c(SCC(=O)NC(C)CC)nc2c1
InChIKey: JJOLDBDEDJMLPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 343.45, ALogP 3.51, HBA 5, HBD 1, PSA 75.01, QED 0.78
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)n2)c1
InChIKey: XPYIYSAAVFXZSP-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 480.5, ALogP 3.47, HBA 9, HBD 2, PSA 139.64, QED 0.44
Compound (SMILES): O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NN=C(S)Nc1ccc(Cl)cc1
InChIKey: ZAONFWDEKAOADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 523.85, ALogP 4.46, HBA 6, HBD 3, PSA 97.09, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: GBTXRDVQCUXLHO-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 424.54, ALogP 3.06, HBA 5, HBD 1, PSA 92.78, QED 0.77
Compound (SMILES): COc1ccc(-c2oc3ccc(N4CCOCC4)cc3c2C#Cc2ccc(N)cc2)cc1
InChIKey: WKYLXDFSHZFFAL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 95267 nM (pChEMBL 4.019999980926514)
Descriptors: MW 424.5, ALogP 4.93, HBA 5, HBD 1, PSA 60.86, QED 0.37
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: CHPAXLHXPNFSOM-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 435.48, ALogP 1.54, HBA 6, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CCc1cccc(NC(S)=Nc2ccc(CN3CCOCC3)cc2)c1
InChIKey: LRJWEJICESHEQY-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 355.51, ALogP 4.11, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: PRHSVHKQIBEKCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 306.75, ALogP 4, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): O=C(Nc1nnc(-c2cccnc2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: YJIPHRWKNNODTI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.26, ALogP 2.29, HBA 7, HBD 1, PSA 124.05, QED 0.58
Compound (SMILES): ON1C2CCCCC2N(O)C1c1ccccc1C(F)(F)F
InChIKey: AVUONKCFKWYIRP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 302.3, ALogP 3.41, HBA 4, HBD 2, PSA 46.94, QED 0.83
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2
InChIKey: CEGWDCNWKHKDMT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.58, ALogP 5.85, HBA 6, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): Cc1csc(NC(=O)CCCSc2nc3ccccc3s2)n1
InChIKey: JDEHTKPSEDOJFG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 349.51, ALogP 4.57, HBA 6, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21)C(C)C.O=CO
InChIKey: LTYCNNZCXWJVMO-PPQRMFFESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 428.58, ALogP 1.92, HBA 4, HBD 3, PSA 90.54, QED 0.62
Compound (SMILES): O=C(c1ccc(S(=O)(=O)NCc2ccco2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NBZJBMKLHOKDFL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 483.55, ALogP 2.44, HBA 7, HBD 1, PSA 101.32, QED 0.55
Compound (SMILES): O=C1C2CCCN2C(c2cccs2)N1c1ccc(Cl)cc1
InChIKey: FWMOPKVRRVBVEJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.83, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnnn2-c2ccc(O)cc2)c1C
InChIKey: WVUNHPCGQRMYGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.49, ALogP 2.97, HBA 9, HBD 1, PSA 95.06, QED 0.46
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)c3c(C(=O)O)cc(-c4cccc(Br)c4)nc32)n1
InChIKey: UFNRRXFRWZWBFG-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.29, ALogP 4.26, HBA 6, HBD 1, PSA 93.79, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)(=O)Cc3ccccc3)n2)cc1
InChIKey: KZQYYCVEQUPZLC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 530.67, ALogP 5.36, HBA 7, HBD 1, PSA 100.28, QED 0.28
Compound (SMILES): CCCCCCCC(=O)NNC(=O)c1c(O)nc2ccccc2c1O
InChIKey: JKLGKHWFDRVNKG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.4, ALogP 2.77, HBA 5, HBD 4, PSA 111.55, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cnc(Nc3ccccc3OC)c3ccccc23)CC1
InChIKey: QRPIGSVUEUSQGU-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 434.5, ALogP 3.9, HBA 6, HBD 1, PSA 84, QED 0.66
Compound (SMILES): Cc1c(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(=O)n(C)c(=O)n1C
InChIKey: NYAJPHZEEQSFQX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.58, ALogP 1.49, HBA 7, HBD 0, PSA 84.62, QED 0.57
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCSCC1
InChIKey: SQXUMPJPLQHUGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.42, ALogP 3.52, HBA 5, HBD 0, PSA 50.5, QED 0.7
Compound (SMILES): Cc1cc(C)c2nc(N3CCCC(C(=O)NCc4cccc(Cl)c4)C3)sc2c1
InChIKey: DPWNIRUXRTXGPF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.97, ALogP 5.1, HBA 4, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): COCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCC3
InChIKey: JMWZVBBXLSPCJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 304.78, ALogP 2.75, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): O=C(NCC1CCCO1)c1cccc(Br)c1
InChIKey: FJPKLVKEBYECMO-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 284.15, ALogP 2.36, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COc1ccc(NC(=O)NCCc2c(C)nn(C)c2C)c(OC)c1
InChIKey: YEJVLDSYYPPCRW-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 332.4, ALogP 2.42, HBA 5, HBD 2, PSA 77.41, QED 0.85
Compound (SMILES): COc1ccccc1NC1=NC(CO)(CO)CS1
InChIKey: LJXDMLVQYVYWEX-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 268.34, ALogP 0.93, HBA 6, HBD 3, PSA 74.08, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc3nc(C)ccc23)cc1OC
InChIKey: KLQIVHSTDGHEPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.46, ALogP 3.69, HBA 5, HBD 2, PSA 72.48, QED 0.67
Compound (SMILES): FC(F)(F)c1ccc(Oc2ccc3ccccc3c2Br)nc1
InChIKey: FWOVLJRIVPOLLS-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 368.15, ALogP 5.81, HBA 2, HBD 0, PSA 22.12, QED 0.57
Compound (SMILES): CCCC(NC(=O)CCc1c(C)c2cc3c(-c4ccccc4)coc3cc2oc1=O)C(=O)O
InChIKey: PVZFLEMAYCYKHT-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 447.49, ALogP 4.82, HBA 5, HBD 2, PSA 109.75, QED 0.37
Compound (SMILES): CCOc1ccccc1C(=O)Nc1ccccc1O
InChIKey: IRLUOHGSVLDVLW-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 257.29, ALogP 3.04, HBA 3, HBD 2, PSA 58.56, QED 0.83
Compound (SMILES): Clc1ccccc1CSc1snnc1-c1ccccc1
InChIKey: SFRSVPDRVFQAAN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.85, ALogP 5.15, HBA 4, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CC1CCN(c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NC4CC4)c2C3=O)CC1
InChIKey: YTSNZBHQFNFAFS-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.52, ALogP 3.19, HBA 5, HBD 1, PSA 83.55, QED 0.7
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc2nc3c(c(C(F)(F)F)n2n1)CCCC3
InChIKey: IELVAHQMDGNAOV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 462.78, ALogP 5.55, HBA 4, HBD 1, PSA 59.29, QED 0.51
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ccccc2F)CC1
InChIKey: VIJDFUIVZNQXIB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.37, ALogP 1.69, HBA 3, HBD 0, PSA 40.62, QED 0.85