lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cccnc1S)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIKey: FUEWFIVAKBVWAB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.81, ALogP 2.93, HBA 5, HBD 1, PSA 70.58, QED 0.69
Compound (SMILES): COc1ccc(CN(C#N)c2nc(SC)nc(N(C)C)n2)cc1
InChIKey: DUQOYUMGPYVRQM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 330.42, ALogP 2.16, HBA 8, HBD 0, PSA 78.17, QED 0.45
Compound (SMILES): CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(F)cc2)cc1
InChIKey: DXDHCNAJXKSPND-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.39, ALogP 4.39, HBA 4, HBD 1, PSA 54.46, QED 0.73
Compound (SMILES): C=CCNc1cnn(-c2ccc(C)cc2)c(=O)c1Sc1ccc(C)cc1
InChIKey: CYXFDRLGDRWQEK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 363.49, ALogP 4.6, HBA 5, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: XVTGBDRWIXLLCK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.43, ALogP 1.38, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1
InChIKey: USSVRVIMYUITRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.37, ALogP 1.9, HBA 4, HBD 2, PSA 98.49, QED 0.88
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: NENBBJMKGNIMAB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 4.26, HBA 2, HBD 3, PSA 70.23, QED 0.65
Compound (SMILES): CCCCCn1c(C(C)NC(=O)CCC)nc2ccccc21
InChIKey: RQFWZPXEUTYUFZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.43, ALogP 4.2, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
InChIKey: SAOLFVJKWWRQDK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 308.38, ALogP 4.31, HBA 3, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): COc1ccc(NC(=S)N(CCc2nc3cc(C)c(C)cc3[nH]2)Cc2cccnc2)cc1
InChIKey: DPENLASUQFVBGY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.59, ALogP 5.03, HBA 4, HBD 2, PSA 66.07, QED 0.39
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2cn3c(C)csc3n2)cc1C
InChIKey: JWVMMAKHNHOBOG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.48, ALogP 3.11, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=c1ccn(-c2cccc(C(F)(F)F)c2)nc1-c1ccn(-c2cccc(Cl)c2)n1
InChIKey: ZRNONHUOKAABFD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.79, ALogP 4.76, HBA 5, HBD 0, PSA 52.71, QED 0.48
Compound (SMILES): CC1CCCN(CCCOc2ccc(Cl)cc2Br)C1.O=C(O)C(=O)O
InChIKey: UQWKJVGYNRWHMD-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.7, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: DWAXSYITLZTZLZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.43, ALogP 2.29, HBA 3, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): CCc1nccn1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12
InChIKey: QHIRBQMBSUOCAG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.39, ALogP 4.09, HBA 6, HBD 0, PSA 65.08, QED 0.53
Compound (SMILES): CC(Oc1cccc(Cl)c1)C(=O)N1CCN(c2ncccn2)CC1
InChIKey: WMVZJYCQBOLWCM-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 346.82, ALogP 2.25, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCCC1
InChIKey: UEGUQJIYFDNUDK-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 301.37, ALogP 3.37, HBA 3, HBD 0, PSA 50.52, QED 0.73
Compound (SMILES): COc1cc(O)cc(OC)c1OC
InChIKey: VTCDZPUMZAZMSB-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 184.19, ALogP 1.42, HBA 4, HBD 1, PSA 47.92, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCCC4)cc(OC)c1OC
InChIKey: MXAHTLASVYQHPN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.56, ALogP 4.57, HBA 7, HBD 2, PSA 106.98, QED 0.45
Compound (SMILES): COCCNC(=O)[C@H](C)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: BXCJWVWJJYQBRU-FMNIHWTGSA-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 424.54, ALogP 4.08, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CS(=O)(=O)Cc2ccccc2)c1
InChIKey: NKGJGUHFBAASRG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.43, ALogP 1.81, HBA 7, HBD 1, PSA 115.84, QED 0.7
Compound (SMILES): CCOC(=O)C1=NOC(Cn2cc(C(C)=O)c(=O)[nH]c2=O)C1
InChIKey: LUPMVUALZPKLAU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.28, ALogP -0.55, HBA 8, HBD 1, PSA 119.82, QED 0.58
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C
InChIKey: GIZDGZJXEWTGIA-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 398.48, ALogP 3.73, HBA 4, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): CCCCOC(=O)Cn1c(=N)n(CCC)c2ccccc21.Cl
InChIKey: DKHVKWPVZFMEJG-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 289.38, ALogP 2.68, HBA 5, HBD 1, PSA 60.01, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OCC(=O)N(c2ccccc2)C2CCS(=O)(=O)C2)c1
InChIKey: DGCWLGBCQRTDMA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 430.48, ALogP 2.02, HBA 6, HBD 1, PSA 109.85, QED 0.7
Compound (SMILES): CCC(Cn1nnc2ccccc2c1=O)NC(=O)Nc1ccc(C)c(C)c1
InChIKey: NIBLKNJKSHUEQS-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 365.44, ALogP 3.01, HBA 5, HBD 2, PSA 88.91, QED 0.73
Compound (SMILES): COc1cccc2cc(-c3ccnc(N)n3)oc12
InChIKey: RSZAYWALYOLGAU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1ccccc1Br
InChIKey: SPUUJQKVDMRYNL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 406.28, ALogP 4.36, HBA 5, HBD 0, PSA 47.78, QED 0.47
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccnc2ccccc12
InChIKey: ZJOBUHUHKNKLKI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.33, ALogP 2.08, HBA 5, HBD 2, PSA 83.56, QED 0.72
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc(C)c3sc4ccccc4c3c2=O)c1OC
InChIKey: IOYQVDXODRUTAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.49, ALogP 3.25, HBA 7, HBD 1, PSA 82.45, QED 0.51
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(Cl)c2ccc(Cl)nc2c1O
InChIKey: JVJAWGCRXJZXIW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.19, ALogP 4.07, HBA 4, HBD 2, PSA 75.36, QED 0.7
Compound (SMILES): Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1CC1CCCO1
InChIKey: LIWPBCMTFMUXJG-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 409.9, ALogP 1.97, HBA 7, HBD 2, PSA 98.14, QED 0.56
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2ccccc2C1
InChIKey: LDEPDZBXOLOSQR-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 255.29, ALogP 3.02, HBA 1, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Fc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1
InChIKey: YTIDETXOYNHHHP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 306.3, ALogP 2.86, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(C(=O)Nc4nccs4)cc3C2=O)cc1
InChIKey: BHDKCRVDKKWCCY-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 379.4, ALogP 3.2, HBA 6, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): N#C/C(=C\c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1)c1nc2ccccc2[nH]1
InChIKey: FENLBYHKIDETIU-QGOAFFKASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.49, ALogP 3.21, HBA 8, HBD 1, PSA 120.55, QED 0.35
Compound (SMILES): CCOCCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCC(C)C3)cc1
InChIKey: SFQHDALVGDCXSC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.57, ALogP 5.43, HBA 3, HBD 1, PSA 43.26, QED 0.5
Compound (SMILES): Cc1cc(C(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c(C)n1Cc1ccccc1
InChIKey: IBNMUVMEVGVYTF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor of Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 729, 843, 854, 736 ]
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.51, ALogP 3.05, HBA 6, HBD 0, PSA 85.68, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)NC1CCc2ccccc2C1)C(C)C.O=CO
InChIKey: MREAOASYLNVXDY-CCMKKZJMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.57, ALogP 1.29, HBA 4, HBD 4, PSA 113.32, QED 0.51
Compound (SMILES): Cc1cc(C)n(S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)n1
InChIKey: DAEYAIVZSWAXRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.63, ALogP 3.7, HBA 4, HBD 0, PSA 51.96, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2ccc3ccccc3n2)c1
InChIKey: RXKDUNJQFMXBKZ-OUKQBFOZSA-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 375.43, ALogP 3.35, HBA 4, HBD 1, PSA 71.53, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)NC2CCCc3ccccc32)c1
InChIKey: DJNPTRCFBVKWJQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 296.37, ALogP 3.89, HBA 2, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): CCOC(=O)C1(Cc2cccc(Cl)c2)CCCN(C(=O)c2cnn(CC)c2)C1
InChIKey: IXBFKCAPRDJKEG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 403.91, ALogP 3.58, HBA 5, HBD 0, PSA 64.43, QED 0.69
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)NCc3ccco3)CCC4)cc(=O)c2c1
InChIKey: BYWBZJXOPZROQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.5, ALogP 4.43, HBA 6, HBD 2, PSA 101.55, QED 0.47
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)c3ccco3)o2)c1
InChIKey: GYHUYNUFIXJENL-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.29, ALogP 3.2, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): Cc1csc(NC(=O)CSc2nc(C)cs2)n1
InChIKey: KWQRRPXSJAKXBL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 285.42, ALogP 2.95, HBA 6, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1
InChIKey: ALFMYIWPXBKBJK-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 497.63, ALogP 1.78, HBA 8, HBD 2, PSA 136.1, QED 0.53
Compound (SMILES): CC(C)(C)C1CCC(OCC(O)CN2CCN(c3ccccn3)CC2)CC1.Cl
InChIKey: XSTTYZSIVVTLSK-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 375.56, ALogP 3.19, HBA 5, HBD 1, PSA 48.83, QED 0.83
Compound (SMILES): O=C(CC(SCCO)c1ccc2c(c1)OCO2)c1ccco1
InChIKey: NAQUPBNATUIZMR-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 320.37, ALogP 3.05, HBA 6, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(c2ccc(C)cc2C)CC1
InChIKey: PVHHTONNYMOBCA-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 412.53, ALogP 3.08, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): CC(c1ccccc1)N1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1
InChIKey: ACHMGWNIZPALEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.56, ALogP 5.07, HBA 4, HBD 2, PSA 62.19, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)N1CCC(CN2CCc3ccccc3C2)CC1
InChIKey: GRCBQZAGISYWQH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.91, ALogP 4.78, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CCOC(=O)Cn1c(=O)cc(C)c2cccc(C)c21
InChIKey: LSCFIYVQBNEEIN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 259.31, ALogP 2.18, HBA 4, HBD 0, PSA 48.3, QED 0.79
Compound (SMILES): Cc1cc(C(=O)COc2ccc(F)cc2Br)c(C)n1C
InChIKey: WXDKSXCMPONQCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.19, ALogP 3.81, HBA 3, HBD 0, PSA 31.23, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2C1CCC(CO)C(O)C1
InChIKey: QZEHMNCVKZWEHI-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 263.3, ALogP 0.1, HBA 7, HBD 3, PSA 110.08, QED 0.71
Compound (SMILES): O=C(CCC1COc2ccccc2O1)NCc1ccco1
InChIKey: NBHYJZVCXZMVJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 2.52, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccccc1Cl
InChIKey: MSDMFDCUCAYBKZ-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 299.76, ALogP 4.03, HBA 4, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): Cn1ccc(-c2cc(C(=O)O)c3ccccc3n2)n1
InChIKey: ILLQJQOHSVFYPT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.26, ALogP 2.33, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1cc2ccccc2o1
InChIKey: SSYULCGLNCOCIO-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 414.39, ALogP 5.82, HBA 4, HBD 2, PSA 84.48, QED 0.39
Compound (SMILES): CC1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)CC(C)(C)C1
InChIKey: PYBYTHWIXNGPQO-SAOWZPSDSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16142 nM (pChEMBL 4.789999961853027)
Descriptors: MW 373.58, ALogP 5.06, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)OC(C)CN(C)C)cc1.Cl
InChIKey: QLBDLLNDZOATJD-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.38, ALogP 2.97, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccc2)cn1N
InChIKey: PDRGDRQVKOPWFY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 174.21, ALogP 0.85, HBA 4, HBD 2, PSA 69.86, QED 0.63
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)n1
InChIKey: LOIRXEXKGVABPO-QYQHSDTDSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.58, ALogP 4.93, HBA 5, HBD 1, PSA 67.24, QED 0.42
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3c(c2)N(C2CCCC2)C(=O)c2ccccc2S3)cc1
InChIKey: IODOXPCYEZTYAJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.54, ALogP 5.86, HBA 4, HBD 1, PSA 73.2, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2ccc3ccccc3c2s1.O=C(O)CCCCC(=O)O
InChIKey: IMMSJZWYOVOGLL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.33, ALogP 4.23, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): COc1ccccc1NC(=O)C(C)OC(=O)C1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIKey: HFUXAGUYFKNOPX-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 474.58, ALogP 3.28, HBA 6, HBD 1, PSA 102.01, QED 0.62
Compound (SMILES): CSc1ccccc1NC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: SWYJZCPXLBPJIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 4.75, HBA 7, HBD 1, PSA 89.02, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)NCc4ccccc4)ccc32)c1
InChIKey: MITVBMYTWZPMCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 479.51, ALogP 2.91, HBA 7, HBD 2, PSA 127.48, QED 0.37
Compound (SMILES): CCCCC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChIKey: ZAVAKSHBFXECCG-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 401.53, ALogP 4.13, HBA 4, HBD 1, PSA 79.37, QED 0.76
Compound (SMILES): Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: UXSQYLZPGDXOHH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 436.52, ALogP 2.3, HBA 8, HBD 0, PSA 89.52, QED 0.59
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1
InChIKey: NBHASRHGZLNVFA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.62, ALogP 4.14, HBA 7, HBD 2, PSA 93.84, QED 0.33
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UUVOLNUFWRKWAI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.33, ALogP 3.18, HBA 5, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): CCCOc1ccc(C(=O)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1
InChIKey: JBAZPEBBRBCJNW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.53, ALogP 3.83, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2
InChIKey: RJKVPAMCXDPRPM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.5, ALogP 3.78, HBA 7, HBD 0, PSA 80.05, QED 0.41
Compound (SMILES): CCN1C(=O)N(c2ccc(Cl)cc2)C(C)=CC1(C)C
InChIKey: LXJZXMNXOKMEGK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.78, ALogP 4.28, HBA 1, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Cn1c(N)c(C(=O)CSc2ccccn2)c(=O)n(C)c1=O
InChIKey: UWXHGWIWBWQJNU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 306.35, ALogP 0.04, HBA 8, HBD 1, PSA 99.98, QED 0.63
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(-n2ccnc2)ncn1
InChIKey: AXGQZXVLYUIGCJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.35, ALogP 2.39, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccncc1
InChIKey: NHLNDBDPORRHLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.33, ALogP 2.17, HBA 4, HBD 1, PSA 54.46, QED 0.94
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1cccc(Br)c1
InChIKey: LRCIVAXVHSAKOC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.25, ALogP 4.14, HBA 2, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)C(C(=O)NC(C)(C)C)c2cccs2)c1
InChIKey: UAOQAZOPZZYLIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 508.6, ALogP 4, HBA 9, HBD 1, PSA 115.38, QED 0.38
Compound (SMILES): CC(C)c1ccc(Nc2cc(C(=O)NC3CCCCC3)c3ccccc3n2)cc1
InChIKey: XMXPQHSKPGNAHR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.53, ALogP 6.16, HBA 3, HBD 2, PSA 54.02, QED 0.55
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N
InChIKey: INBVYGLWFSISQA-QGOAFFKASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.48, ALogP 4.29, HBA 8, HBD 1, PSA 137.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)c2cc3c(s2)CCC3)cc1
InChIKey: QAVUJIAWUVEMOI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 = 42562 nM (pChEMBL 4.369999885559082)
Descriptors: MW 344.44, ALogP 2.96, HBA 4, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): Cn1c(SCc2ccc(F)cc2)nc2c([nH]c3ccccc32)c1=O
InChIKey: LEMNIPJHRORFML-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 339.4, ALogP 3.85, HBA 4, HBD 1, PSA 50.68, QED 0.46
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCCn4ccnc4)C3c3ccc(Br)cc3)ccc2O1
InChIKey: GOEPSUOOWMGHMI-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 522.4, ALogP 4.64, HBA 6, HBD 1, PSA 84.66, QED 0.46
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCCC(C(=O)N4CCN(c5ccccc5F)CC4)C3)ccc21
InChIKey: OMGMQVRRKBFRLX-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 528.65, ALogP 2.87, HBA 5, HBD 0, PSA 81.24, QED 0.61
Compound (SMILES): O=C(CCN1CCc2ccccc2C1)Nc1cccc(F)c1
InChIKey: KIHDQLGNQVTPMH-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.36, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccc2)c1
InChIKey: QIAGCQHWEIKPAT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 424.54, ALogP 5.67, HBA 2, HBD 1, PSA 45.33, QED 0.43
Compound (SMILES): CCC(N)(C(=O)O)c1ccc(C(=O)O)cc1
InChIKey: AIEFWRHRHFRLFT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 223.23, ALogP 1.03, HBA 3, HBD 3, PSA 100.62, QED 0.71
Compound (SMILES): CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
InChIKey: UCDKONUHZNTQPY-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 376.14, ALogP 4.56, HBA 2, HBD 1, PSA 29.26, QED 0.78