lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c1
InChIKey: WAPBTOKLTREFKP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.55, ALogP 2.62, HBA 6, HBD 1, PSA 95.91, QED 0.79
Compound (SMILES): Cn1nnnc1SCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ZZTARYKQMTWHDP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.85, ALogP 1.3, HBA 7, HBD 0, PSA 67.15, QED 0.77
Compound (SMILES): Cc1cccc2cc(CN(Cc3nnnn3C3CCCC3)C3CCCCC3)c(O)nc12
InChIKey: XNIPTMXZNZHCBF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.56, ALogP 4.69, HBA 7, HBD 1, PSA 79.96, QED 0.62
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: WDHGYUQIEDLFSR-OAQYLSRUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 3.95, HBA 8, HBD 0, PSA 88.36, QED 0.39
Compound (SMILES): O=S(=O)(N[C@@H]1C[C@H]2CC[C@@H]1C2)c1cccs1
InChIKey: JDJYOUXNAXFARA-IVZWLZJFSA-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 257.38, ALogP 2.21, HBA 3, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c1
InChIKey: ZXEQBEVEZAUCFJ-ZFWWWQNUSA-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 340.38, ALogP 3.08, HBA 5, HBD 0, PSA 72.64, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: XHSYHACTNCTGHJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.37, ALogP 2.67, HBA 6, HBD 2, PSA 97.63, QED 0.69
Compound (SMILES): CN(C(=O)CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)C1CCCCC1
InChIKey: WQPZRXAYAZQKHK-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 376.44, ALogP 3.53, HBA 7, HBD 0, PSA 102.37, QED 0.43
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CC1CCCC1
InChIKey: IPWBJEFTXRKZPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.33, ALogP 2.53, HBA 6, HBD 1, PSA 122.33, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)NC2CCN(CC(=O)N3CCCc4ccccc43)CC2)cc1OC.Cl
InChIKey: ZHJCMLLLXZBHBO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.57, ALogP 2.81, HBA 5, HBD 1, PSA 71.11, QED 0.7
Compound (SMILES): C=CCNC(=O)c1ccccc1Cl
InChIKey: RRTKKTTXRXQMEF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 195.65, ALogP 2.26, HBA 1, HBD 1, PSA 29.1, QED 0.74
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC
InChIKey: YDIVKUYGUCIMNP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.43, ALogP 6.08, HBA 6, HBD 1, PSA 72.95, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)Cc2csc(COc3cccc(C)c3)n2)c1
InChIKey: ZPFSCHOAMVIAGY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.48, ALogP 4.17, HBA 5, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2cc(O)n3nc(-c4ccc(Cl)cc4)cc3n2)CC1
InChIKey: ZYAMNVIJSLZZLM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 428.92, ALogP 4.87, HBA 6, HBD 1, PSA 79.96, QED 0.63
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N
InChIKey: TZXFWOJEOMPGPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.44, ALogP 4.5, HBA 5, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2ccco2)nc1SCC(=O)c1ccc(Cl)cc1
InChIKey: ULPRZMLHHBSZMP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.82, ALogP 4.84, HBA 5, HBD 0, PSA 66.89, QED 0.48
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc21.Cl
InChIKey: MOMSUXVZNARWCB-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 337.81, ALogP 1.2, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C)c1
InChIKey: KLMVQAUNPJQCQT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.38, ALogP 1.29, HBA 7, HBD 2, PSA 101.8, QED 0.78
Compound (SMILES): CCOc1ccccc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: SUUJMEJZQSRSTB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.49, ALogP 2.89, HBA 5, HBD 1, PSA 84.94, QED 0.73
Compound (SMILES): CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: AOGRZMGALHMJRQ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 493.59, ALogP 3.2, HBA 6, HBD 0, PSA 79.39, QED 0.52
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F
InChIKey: LAQVGKMDNVFQRV-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 472.92, ALogP 4.57, HBA 7, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): CCCCn1cnc2c(c(CC#N)nn2-c2ccccc2)c1=N
InChIKey: STZJKQMYVJOMDY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.37, ALogP 2.57, HBA 6, HBD 1, PSA 83.28, QED 0.79
Compound (SMILES): CC(CNC(=O)CCc1nnc(CCC2CCCCC2)o1)c1ccccc1
InChIKey: RDTBRSGGGQJLBR-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 369.51, ALogP 4.44, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: UGNIWTWAHMNGIP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.62, ALogP 4.97, HBA 9, HBD 1, PSA 89.25, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1
InChIKey: COEWQBRICAYYHY-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 307.8, ALogP 4.32, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=P1(O)Oc2c(c(-c3ccccc3)cc3ccccc23)-c2c(-c3ccccc3)cc3ccccc3c2O1
InChIKey: MJERWFPNPBWGNM-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.49, ALogP 8.87, HBA 3, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCC(=O)N1C1CCCC1
InChIKey: YGFZUHLQWWHQPB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.59, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F
InChIKey: MCOLQHNJKMTMCV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 4.05, HBA 6, HBD 1, PSA 70.59, QED 0.62
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccco1
InChIKey: JJULAIYTWFXTEJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.33, ALogP 2.97, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1nc2nc(SCc3ccc(F)cc3Cl)nn2c(C)c1Cc1ccccc1
InChIKey: MFZVITJSCOUZCW-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 412.92, ALogP 5.42, HBA 5, HBD 0, PSA 43.08, QED 0.41
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccc(-c3ccccc3)cc2)cc1COc1ccc(NC(C)=O)cc1
InChIKey: WWPRSIZWXJSLAM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 583.69, ALogP 7.67, HBA 5, HBD 2, PSA 79.9, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)cc1
InChIKey: DJVBHIMTCYHQQV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.45, ALogP 2.61, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): C=C1CCC(C2CC(=O)OC2=O)C(=O)CCC2C1CC2(C)C
InChIKey: HIFLEGNWVFLGLY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.39, ALogP 3.05, HBA 4, HBD 0, PSA 60.44, QED 0.42
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)C(=O)NC(C)C)o1
InChIKey: JSMPOXBCHJLHNB-XFXZXTDPSA-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 275.35, ALogP 2.56, HBA 4, HBD 1, PSA 69.27, QED 0.64
Compound (SMILES): Cc1nnc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1
InChIKey: QUULXSWPXDYUIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 400.46, ALogP 0.59, HBA 10, HBD 1, PSA 117.8, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc(Cl)cc1
InChIKey: QKYFOICYZUBYRW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.85, ALogP 4, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1ccccc1
InChIKey: JUOZATTYTMUMBM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 354.41, ALogP 0.81, HBA 7, HBD 1, PSA 101.49, QED 0.82
Compound (SMILES): CCCCn1c(=O)nc2n(-c3ccc(Br)cc3)c3ccccc3cc-2c1=O
InChIKey: YHGGRYGWOVDJOT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.3, ALogP 4.21, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: WIAMUQABQQJTQQ-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 283.37, ALogP 3.65, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Brc1ccccc1OCCOc1cccc2cccnc12
InChIKey: XNAGQBNTHBRSET-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.21, ALogP 4.46, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)cc1Cl
InChIKey: WNLJDYFAWYBWCT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 474.97, ALogP 5.56, HBA 5, HBD 2, PSA 79.78, QED 0.26
Compound (SMILES): O=C(CSc1cnc2ccccc2n1)c1ccc(F)cc1
InChIKey: JMJWWFKUIXGPLN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): CC(Oc1ccc(F)cc1Br)c1nc(O)c2ccccc2n1
InChIKey: GPICJXKLNWVOOS-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 15923.2 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.19, ALogP 4.38, HBA 4, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: HOVCROQIMPRSPR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.3, ALogP 3.03, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): COCn1c(-c2ccc(OC)cc2)nc2ccccc21
InChIKey: GYDGEIQMINUPOG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 3.32, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIKey: VOIXRUSNBUGMIJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 545.54, ALogP 5.67, HBA 6, HBD 2, PSA 109.77, QED 0.18
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccccc3-c3ccccc3)ccc2C)c1
InChIKey: BWWPVIRXNOWQSI-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 470.59, ALogP 6.33, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: MPTMBWCEQLUCHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.4, ALogP 2.4, HBA 7, HBD 2, PSA 101.41, QED 0.47
Compound (SMILES): Cc1cc(=O)oc2cc3c(cc12)OCCN3
InChIKey: PLHFTXHOILCZKR-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 217.22, ALogP 1.91, HBA 4, HBD 1, PSA 51.47, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3sc4c(c3c(=O)n2N)CCCC4)cc1
InChIKey: SZZIEUHVPZVEIC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.41, ALogP 3.03, HBA 5, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): Cc1cccc(NC(S)=NNC(=O)c2csc3c2CCCC3)c1
InChIKey: HFIQWLSGXSIVOV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.49, ALogP 3.98, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Fc1ccc(Cn2nnnc2C(c2cccs2)N2CCCCCC2)cc1
InChIKey: QLYRCNUDUMNWHD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 371.49, ALogP 3.89, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNc3nc(C)cc(C)n3)c3ccccc3C2=O)cc1
InChIKey: QAIKSQAZKOHCBE-STZFKDTASA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 429.48, ALogP 3.64, HBA 7, HBD 2, PSA 96.45, QED 0.35
Compound (SMILES): CC(=O)NC(c1ccco1)c1ccc2cccnc2c1O
InChIKey: HEZNTDQCEKDWGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 282.3, ALogP 2.76, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): Cc1ccc(-n2nc3ccc(N)cc3n2)cc1
InChIKey: NGXPIIYFSDAXOU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.27, ALogP 2.31, HBA 4, HBD 1, PSA 56.73, QED 0.65
Compound (SMILES): Cc1cc(C)c[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)c1
InChIKey: ZXXPMGKOKDTHSK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 0, PSA 86.26, QED 0.6
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)C4C5C=CC(C5)C4C3=O)c2)cc1
InChIKey: KFUJLHJJUWBDJA-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 401.47, ALogP 3.32, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): CCCCOc1ccc(C(=O)C(CN2CCOCC2)c2ccccc2)cc1
InChIKey: JGYJCRUVWAQTJL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7353 nM (pChEMBL 5.130000114440918)
Descriptors: MW 367.49, ALogP 4.16, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3s2)c1
InChIKey: PUMQIHKLYVQPMM-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 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1ccc(NC(C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1Cl
InChIKey: VAGQHHYJRYTZRI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.89, ALogP 5.09, HBA 3, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): O=S(=O)(Nc1ccccc1)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: BIDHLDZOWYWTMV-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 428.82, ALogP 5.35, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: NVBYJSDGCXDSDE-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.9, ALogP 3.31, HBA 6, HBD 2, PSA 118.12, QED 0.56
Compound (SMILES): COc1ccc2nc(Nc3ccccc3OC)sc2c1
InChIKey: OWGNQOBUOPRARB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 4.06, HBA 5, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): CCOc1ccc(CC(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC
InChIKey: PZRJPAJMJNVEPO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.56, ALogP 2, HBA 8, HBD 0, PSA 80.26, QED 0.6
Compound (SMILES): Cc1cccc(NC2=Nc3ccccc3N3C2=Nc2c(c(C)nn2-c2ccccc2)C3c2ccc(O)c(O)c2)c1
InChIKey: VDXQGNUWBUFDMK-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 46434 nM (pChEMBL 4.329999923706055)
Descriptors: MW 526.6, ALogP 6.7, HBA 8, HBD 3, PSA 98.27, QED 0.23
Compound (SMILES): Br.CCCCCCCCOC(=O)c1c(CSC(=N)N)n(C)c2cc(Br)c(OC(C)=O)cc12
InChIKey: PXTMXJLYHQNMGJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4219 nM (pChEMBL 5.380000114440918)
Descriptors: MW 512.47, ALogP 5.51, HBA 7, HBD 2, PSA 107.4, QED 0.14
Compound (SMILES): Cc1cccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)c1
InChIKey: XVHFFYLQYILPQM-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 320.42, ALogP 4.82, HBA 5, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): c1c2c(cc3sc(N4CCCCC4)nc13)OCO2
InChIKey: ONDYVKVDWDODQE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.33, ALogP 3.02, HBA 5, HBD 0, PSA 34.59, QED 0.79
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccccc1
InChIKey: CARWTLHYUZGUDZ-OUKQBFOZSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  3430 nM (pChEMBL 5.465000152587891)
Descriptors: MW 305.4, ALogP 5.01, HBA 3, HBD 0, PSA 29.96, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: GPQPWNQXQOSLBL-CAPFRKAQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.29, ALogP 5.67, HBA 6, HBD 1, PSA 81.26, QED 0.49
Compound (SMILES): c1ccc(-c2nc(N3CCCCCC3)nc(-n3ccnc3)n2)cc1
InChIKey: RJQSGWMTLGPQKK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2413 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.4, ALogP 3.1, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2ccccc2Oc2ccccc2)o1
InChIKey: FMYSHSYDSFGEBK-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 321.38, ALogP 4.65, HBA 3, HBD 0, PSA 42.68, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(F)cc2)c(O)c1
InChIKey: CULNYHSRVYKPNM-BUHFOSPRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 468.53, ALogP 3.76, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1
InChIKey: YMEULINJLJVWPR-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 424.52, ALogP 3.06, HBA 7, HBD 1, PSA 114.63, QED 0.56
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc(F)cc1
InChIKey: OGDAITWHIBDGMC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.49, ALogP 5.77, HBA 5, HBD 1, PSA 63.94, QED 0.38
Compound (SMILES): O=C(Oc1ccc(Cl)c2cccnc12)c1ccco1
InChIKey: ANWBJZCIAVOROI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  21575.89 nM (pChEMBL 4.665999889373779)
Descriptors: MW 273.68, ALogP 3.7, HBA 4, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccncc2)s1
InChIKey: RMOCZAYXRHRQBE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 3.38, HBA 5, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2nccs2)C1c1ccccc1)c1cc2ccccc2o1
InChIKey: IHVLIVWYCNWQOM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.43, ALogP 4.67, HBA 6, HBD 1, PSA 83.64, QED 0.5
Compound (SMILES): Cc1sc2nc3ccc(NCc4ccco4)nn3c(=O)c2c1C
InChIKey: HSBXIKPDZKFQCX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.38, ALogP 3.13, HBA 7, HBD 1, PSA 72.43, QED 0.63
Compound (SMILES): CC1CCN(C(=O)c2ccc(COc3ccccc3Cl)o2)CC1
InChIKey: HROOUULWXOGBLV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.82, ALogP 4.38, HBA 3, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIKey: BFNUGJIXTMHBIE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.32, ALogP 1.81, HBA 7, HBD 2, PSA 142.76, QED 0.63
Compound (SMILES): Cl.N=C(N)SCc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: SMGRDJXTNJRDFV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 8681 nM (pChEMBL 5.059999942779541)
Descriptors: MW 387.31, ALogP 4.43, HBA 4, HBD 2, PSA 67.69, QED 0.51
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2nc(S(C)(=O)=O)ncc2Cl)cc1
InChIKey: SGPQBOAMFAPZDO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.98, ALogP 3, HBA 7, HBD 1, PSA 126.4, QED 0.5
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(OCC)cc2O)cc1
InChIKey: BQNYKFQPAGGIRM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.44, ALogP 4.85, HBA 6, HBD 2, PSA 93.67, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C
InChIKey: BTFNNDYCQMKLSJ-QFIPXVFZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 644.77, ALogP 4.82, HBA 9, HBD 5, PSA 189.84, QED 0.12
Compound (SMILES): COc1cccc(CNC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: HLILCSKBJIYKGH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.42, ALogP 3.15, HBA 6, HBD 1, PSA 77.25, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1cccs1
InChIKey: LCLLCQGOJPFKEK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.54, ALogP 4.68, HBA 7, HBD 2, PSA 80.57, QED 0.46
Compound (SMILES): Cc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12
InChIKey: WIPVKQBLHNGEBY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.77, ALogP 5.09, HBA 6, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CSc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)s1
InChIKey: IPYYSLNVPYJOOO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5311 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.97, ALogP 3.24, HBA 9, HBD 1, PSA 114.8, QED 0.34
Compound (SMILES): C1=C(CCNc2[nH]cnc3c4ccccc4nc2-3)CCCC1
InChIKey: MIEMDZDZGMJQLB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 292.39, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.7