lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C2C(C(=O)Nc3ccc(C)cc3C)=C(C)Nc3nc4ccccc4n32)c1OC
InChIKey: XKMMRWLHVJACFM-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 468.56, ALogP 5.6, HBA 6, HBD 2, PSA 77.41, QED 0.4
Compound (SMILES): O=C(Nc1cccc(F)c1)c1oc2ccccc2c1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XLPZFLXDEIXISR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.5, ALogP 5.98, HBA 3, HBD 2, PSA 71.34, QED 0.53
Compound (SMILES): Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c1
InChIKey: OBGWDUMZZMJANV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.49, ALogP 2.25, HBA 6, HBD 1, PSA 105.4, QED 0.69
Compound (SMILES): Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)NCc1ccc(Br)cc1
InChIKey: UVBJETPLZLVXFO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.38, ALogP 4.51, HBA 5, HBD 1, PSA 63.99, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2
InChIKey: NANILMFIACYYJZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 485.01, ALogP 6.58, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCc4ccccc43)ccc2F)cc1F
InChIKey: ZDZDIRCSEBVPQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.49, ALogP 4.67, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C(=O)Nc4ccccc4)cnn32)c(OC)c1
InChIKey: KGPOCHNXHLCLKH-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 539.59, ALogP 5.09, HBA 8, HBD 3, PSA 115.74, QED 0.29
Compound (SMILES): CN(C)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: LHWAWIUQRPKJTI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.31, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): CC(=O)Nc1cc(C(=O)NCc2ccc(C)cc2)ccc1Sc1ccc(C)cc1
InChIKey: YMZZXSCROZJWPO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.54, ALogP 5.34, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CCCC#Cc1ccc2c(c1)COc1c3ccccc3nn1-2
InChIKey: NARJKBPPRTYBJX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.35, ALogP 4.07, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): COc1cc(C#Cc2c(-c3cncn3C)n(C)c3ccc(-c4ccc(OC)c(OC)c4)cc23)cc(OC)c1
InChIKey: QQCIGVWLRCQRCK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 507.59, ALogP 5.68, HBA 7, HBD 0, PSA 59.67, QED 0.28
Compound (SMILES): CCOC(=O)N1CCN(c2ncc3c(n2)CC(c2ccc(Cl)cc2)CC3=O)CC1
InChIKey: BLYUVPMQGJSDBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.89, ALogP 3.32, HBA 6, HBD 0, PSA 75.63, QED 0.77
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
InChIKey: HSHGZXNAXBPPDL-MUWHJKNJSA-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 272.28, ALogP -0.87, HBA 6, HBD 2, PSA 109.93, QED 0.51
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2C(=O)CN(C)C(=O)c3ccccc32)c1
InChIKey: QOMZRGBGAALTSO-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.39, ALogP 1.95, HBA 4, HBD 1, PSA 86.79, QED 0.84
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: FCRPSENTFYPDJW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 3.87, HBA 3, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): COCCNc1nc(-c2ccc(C(=O)N(C)C)cc2)nc2ccccc12
InChIKey: PPJJKWTYKPVSON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 3.06, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: HQPNZCYEMFPDKO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 459.55, ALogP 2.37, HBA 5, HBD 3, PSA 135.43, QED 0.5
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(C)cc1
InChIKey: GCJSIAHMKIJOIN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.53, ALogP 4.4, HBA 4, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): O=C(CSc1nc2c(oc3ccccc32)c(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: ZHFBRFPJUDWGHF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.83, ALogP 4.05, HBA 5, HBD 2, PSA 87.99, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: RXGPTHVTKKCYJI-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.89, ALogP 2.79, HBA 6, HBD 2, PSA 110.8, QED 0.72
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(O[C@H]3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O
InChIKey: FTZKEIWUUDUSNG-LEZIZJMNSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.39, ALogP -1.53, HBA 13, HBD 9, PSA 251.74, QED 0.14
Compound (SMILES): CC1CCC(C(=O)O)NC1c1cccc(N2CCCC2=O)c1
InChIKey: PCKBVVQCIBVNRH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.37, ALogP 2.33, HBA 3, HBD 2, PSA 69.64, QED 0.9
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cn(-c2ccc(OC)cc2)c(=O)c2ccccc12
InChIKey: ZYIPGPPMTRMFJY-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 428.49, ALogP 4.33, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)C(OC(=O)CNC(=O)c1ccccc1)c1ccccc1
InChIKey: GXGGDNGHOYVHNT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 418.45, ALogP 3.35, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(NC(C)=O)cc2)s1.[Cl-]
InChIKey: ULQKSUWZOPYTAE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.54, ALogP 5.11, HBA 5, HBD 2, PSA 67.13, QED 0.42
Compound (SMILES): CC1CCC(NC(=O)c2cc(C3CC3)nn2-c2ccccc2)CC1
InChIKey: HGZZUBXPCNHMRH-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.44, ALogP 4.06, HBA 3, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CC(=O)N1CCc2c(sc3c2c(=O)n(-c2ccccc2Cl)c(=O)n3Cc2cccc(C)c2)C1
InChIKey: HSMKHRRWGWNSGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.99, ALogP 4.13, HBA 6, HBD 0, PSA 64.31, QED 0.44
Compound (SMILES): C[C@H](CCC(=O)NN)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
InChIKey: BXSPCFWJSALCFW-TZPAVNRBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.61, ALogP 4.41, HBA 3, HBD 3, PSA 75.35, QED 0.38
Compound (SMILES): O=C(CC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NC1CCCCC1
InChIKey: POOUMUPIVIQWTF-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 481.02, ALogP 5.07, HBA 5, HBD 1, PSA 74.13, QED 0.65
Compound (SMILES): COc1ccc(NCc2cc3cc4c(cc3n(CC(=O)Nc3ccc(C)cc3C)c2=O)OCO4)cc1
InChIKey: QZBPTRUUDSPLCI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 485.54, ALogP 4.61, HBA 7, HBD 2, PSA 90.82, QED 0.4
Compound (SMILES): O=C(Cn1cc(SCc2ccc(C(F)(F)F)cc2)c2ccccc21)N1CCCC1
InChIKey: QQDCSWFEYHCBBL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 418.48, ALogP 5.57, HBA 3, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sc3ccccc3c21
InChIKey: QBGHPULJPMFSMY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.83, ALogP 4.04, HBA 5, HBD 0, PSA 44, QED 0.54
Compound (SMILES): Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccc(Cl)cc4)c(C)c3cc12
InChIKey: OXHVPBVLAIKRGS-UHFFFAOYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 409.87, ALogP 5.06, HBA 4, HBD 1, PSA 72.45, QED 0.47
Compound (SMILES): CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: VIXIMZXBDPAAMR-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.5, ALogP 3.15, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3cn4c(n3)sc3cc(F)ccc34)c(=O)oc2c1
InChIKey: RUEXYOOEBSBIHU-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 366.37, ALogP 4.47, HBA 6, HBD 0, PSA 56.74, QED 0.43
Compound (SMILES): CCOC(=O)C(C)Sc1nc(-c2ccccc2)ccc1C#N
InChIKey: LBOVBOOXCIMCNH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.39, ALogP 3.66, HBA 5, HBD 0, PSA 62.98, QED 0.62
Compound (SMILES): COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccccc3SC)=C2)c1
InChIKey: YXHAOSVETUQMAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.51, ALogP 2.92, HBA 5, HBD 1, PSA 88.07, QED 0.76
Compound (SMILES): COc1cccc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)c1
InChIKey: LKXTVVHHJXMZSZ-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 379.42, ALogP 2.42, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1c(C)cc(C)cc1C
InChIKey: CZADAUVNEAVPKQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 4.38, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): CCOc1ccccc1CNC(=O)c1ccc(-n2c(C)cc3c2CCC(C)C3)cc1
InChIKey: DXWKRVFEUQWBJW-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 402.54, ALogP 5.24, HBA 3, HBD 1, PSA 43.26, QED 0.61
Compound (SMILES): Cc1ccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c(C)c1
InChIKey: QNCIYUAQLWJCOG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.6, ALogP 5.36, HBA 4, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): C=C1CCN(C(C)C(=O)OCc2ccc(C)cc2)S(=O)(=O)c2ccccc21
InChIKey: WHHQSIBXOLHMRE-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 385.49, ALogP 3.53, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: KVYKKSWYFZRZTC-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.42, ALogP 3.21, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1
InChIKey: GVGVYDCVFBGALZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.39, ALogP 4.58, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): CC1(C)N=C(SCc2ccccc2Cl)c2ccccc2N1
InChIKey: YWXMKIRPXBNCFX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.86, ALogP 5.18, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)N3CCCC(C(=O)OCC)C3)c(=O)c21
InChIKey: OQOFNBKOUURDPX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 424.5, ALogP 2.56, HBA 7, HBD 0, PSA 86.43, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1Nc1ccc(F)cc1
InChIKey: GJPQHIOTHTUVBW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.39, ALogP 4.09, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cncnc2n1C1CC1
InChIKey: BBELKJVIAIJMCW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 2.47, HBA 5, HBD 0, PSA 60.67, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)COc2coc(CN3CCCc4ccccc43)cc2=O)cc1
InChIKey: AEZRBDHRCUQWRU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.47, ALogP 3.62, HBA 6, HBD 1, PSA 81.01, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2N2CCCCC2)cc1
InChIKey: KSCDZDSRQCMZSI-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 397.54, ALogP 4.3, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1
InChIKey: RCAVVTTVAJETSK-VXKWHMMOSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.62, ALogP 2.06, HBA 5, HBD 3, PSA 113.76, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(CC(=O)NCc2ccc(F)cc2)cs1
InChIKey: AFZBTSANIDTUKH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 414.46, ALogP 3.79, HBA 5, HBD 3, PSA 92.35, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1-c1noc(C)n1
InChIKey: CWLNXMNBNWLBHX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.49, ALogP 2.56, HBA 7, HBD 0, PSA 88.77, QED 0.63
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2=O)cc1
InChIKey: MSTDACKRNABMSM-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 377.44, ALogP 2.88, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: VEPWJRQOYNGWBP-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 383.41, ALogP 3.35, HBA 7, HBD 0, PSA 93.69, QED 0.51
Compound (SMILES): CCCCNc1nc2c(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n2C)n1C
InChIKey: YZUJFEIAEBMXSW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.31, ALogP 3, HBA 7, HBD 1, PSA 73.85, QED 0.63
Compound (SMILES): CCCC[C@H]1CCCO[C@@](C(=O)NCc2ccc(C)o2)(C(F)(F)F)C1
InChIKey: CEAQBPUGPJBYKN-YOEHRIQHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.4, ALogP 4.51, HBA 3, HBD 1, PSA 51.47, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: JAEBCGPCIGHTRA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.83, ALogP 3.82, HBA 6, HBD 1, PSA 72.7, QED 0.58
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIKey: ZMGOMUQNTXJABZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.36, ALogP 3.38, HBA 6, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): O=c1c2ccccc2oc2cc(O)c(C3COCC(CO)C(O)C(O)C3O)c(O)c12
InChIKey: VWRKYBUZHOWXHY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.4, ALogP 0.16, HBA 9, HBD 6, PSA 160.82, QED 0.32
Compound (SMILES): CCCCN1CC(=O)N2[C@H](c3ccc(OC)cc3)[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]2(C)C1=O
InChIKey: BWECENGRGJPPJI-FZONSQQESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 427.5, ALogP 1.6, HBA 5, HBD 0, PSA 87.23, QED 0.64
Compound (SMILES): Cc1cc(OC(=O)c2cc(Br)ccc2Cl)c([N+](=O)[O-])c(O)n1
InChIKey: XBKMJMVFQUEYLS-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 387.57, ALogP 3.64, HBA 6, HBD 1, PSA 102.56, QED 0.49
Compound (SMILES): COC(=O)C1(C(=O)OC)CC(CO)C(=O)[C@H]1c1ccccc1
InChIKey: JVUJSBDSWMPUOC-PIJUOVFKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.31, ALogP 0.68, HBA 6, HBD 1, PSA 89.9, QED 0.65
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: NVTGHYQJWHPELQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.36, ALogP 3.99, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIKey: VFQXAZWYYVJHRX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.66, ALogP 2.33, HBA 5, HBD 0, PSA 78.03, QED 0.48
Compound (SMILES): O=S1(=O)CCOCCCN1Cc1ccccc1Br
InChIKey: NTILXVDVIOHESN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.24, ALogP 2, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC)sc2c1CCN(Cc1ccccc1)C2.Cl
InChIKey: KDYTVEZMTACMNO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.49, ALogP 3.83, HBA 5, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): Cc1cc(NC(=O)c2cnc3c(-c4ccccc4)c(C)nn3c2C)ccc1Br
InChIKey: XNOOPPDOUZYFSD-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 435.33, ALogP 5.34, HBA 4, HBD 1, PSA 59.29, QED 0.47
Compound (SMILES): COc1ccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc2c1
InChIKey: QLVVHKVFWNEXHS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.3, ALogP 3.04, HBA 5, HBD 2, PSA 105.42, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Oc4ccccc4)cc3)ccc2F)CC1
InChIKey: KFVXCJHHNVDGHU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 561.64, ALogP 5.39, HBA 6, HBD 1, PSA 88.18, QED 0.31
Compound (SMILES): CCc1ccccc1NC(=O)CNC(=O)c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIKey: QDCCGAOQSFLDMP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 439.52, ALogP 3.92, HBA 5, HBD 2, PSA 88.91, QED 0.44
Compound (SMILES): COc1ccccc1NC(=O)c1c(NCc2sccc2C)sc2c1CCCCC2
InChIKey: GYLZLGRRHSDLLZ-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 426.61, ALogP 6.26, HBA 5, HBD 2, PSA 50.36, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)Oc2ccc(-c3nnco3)cc2)cc1
InChIKey: AIHFYCKPALJBKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.4, ALogP 2.81, HBA 7, HBD 0, PSA 99.36, QED 0.48
Compound (SMILES): O=C(Nc1ccc2nc3n(c(=O)c2c1)CCCC3)c1ccccc1F
InChIKey: SAHUOBIPHVOVEL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.35, ALogP 3.12, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): O=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: QJDXAQZNKZDALD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1030.2 nM (pChEMBL 5.989999771118164)
Descriptors: MW 540.29, ALogP 5.2, HBA 4, HBD 3, PSA 85.94, QED 0.29
Compound (SMILES): CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21
InChIKey: HTGCJAAPDHZCHL-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 428.54, ALogP 4.2, HBA 5, HBD 1, PSA 55.19, QED 0.53
Compound (SMILES): COC(=O)C[C@H]1c2ccccc2[C@H]2C(=C[C@@H](C)[C@H]3C(=O)N(O)C(=O)[C@H]32)N1C(=O)OC
InChIKey: PCONDELPXKOUFG-GXWLWPJJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.41, ALogP 1.98, HBA 7, HBD 1, PSA 113.45, QED 0.45
Compound (SMILES): COc1cc(CN2CCc3nc(N4CCN(c5ccccn5)CC4)ncc3C2)cc(OC)c1OC
InChIKey: PQIIBRUJKFKJEX-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 476.58, ALogP 2.78, HBA 9, HBD 0, PSA 76.08, QED 0.51
Compound (SMILES): CC(=O)NC(CC(=O)OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: INMKPIOFLLHFPH-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 508, ALogP 1.98, HBA 6, HBD 1, PSA 113.09, QED 0.55
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: HOLLRSALFUPMKZ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 434.56, ALogP 4.82, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1cc2cc(Cl)ccc2o1
InChIKey: FPBAPPBDWSJICV-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 361.79, ALogP 2.99, HBA 4, HBD 2, PSA 91.65, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)c1csnn1
InChIKey: CZWWZJSGYBIOOM-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 253.71, ALogP 2.75, HBA 4, HBD 1, PSA 54.88, QED 0.9
Compound (SMILES): Cc1nnc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)s1
InChIKey: BNWRFGWWCOQSBU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.46, ALogP 2.66, HBA 8, HBD 0, PSA 88.34, QED 0.72
Compound (SMILES): CCOc1ccc(Nc2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIKey: UMSGJWQNNWEGMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.41, ALogP 3.88, HBA 8, HBD 2, PSA 119.44, QED 0.47
Compound (SMILES): CC1(C)C(O)CC(O)[C@]2(C)C1CC(O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)CC3OC312
InChIKey: BKVDVQYVPMCYQR-HDDOHSHUSA-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 430.59, ALogP 3.87, HBA 5, HBD 3, PSA 86.36, QED 0.59