lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2noc(CC(=O)N(C)c3cc(Cl)c(OC)cc3OC)n2)cc1
InChIKey: GJXVAXLHVFVWIR-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 417.85, ALogP 3.62, HBA 7, HBD 0, PSA 86.92, QED 0.58
Compound (SMILES): Cc1ccc(Nc2[nH]nc(C)c2[N+](=O)[O-])c(C)c1
InChIKey: GACIWOLKJMJYEQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.27, ALogP 2.99, HBA 4, HBD 2, PSA 83.85, QED 0.64
Compound (SMILES): CONc1nc2nonc2nc1NOC
InChIKey: KEHZMSNGWOYJQH-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 212.17, ALogP -0.04, HBA 9, HBD 2, PSA 107.22, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)COC(=O)CCCOc1ccccc1
InChIKey: IDWQZNAUPBKTDT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 385.42, ALogP 3.2, HBA 6, HBD 1, PSA 90.93, QED 0.5
Compound (SMILES): COc1ccc(CN(Cc2ccco2)C(=O)COc2ccccc2OC)cc1
InChIKey: FFWCIJQBOYJLRM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.43, ALogP 3.9, HBA 5, HBD 0, PSA 61.14, QED 0.56
Compound (SMILES): CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: HJYYPODYNSCCOU-HHAKUWABSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 697.78, ALogP 4.75, HBA 12, HBD 6, PSA 201.31, QED 0.14
Compound (SMILES): Cc1ccc(C(NC(N)=O)c2ccccc2)cc1
InChIKey: VSCGYFLHIVGWJZ-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 240.31, ALogP 2.75, HBA 1, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1
InChIKey: PAJWROTYNLWZDA-LDADJPATSA-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 336.39, ALogP 2.94, HBA 4, HBD 1, PSA 71.35, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2Cc2ccccc2)cc1
InChIKey: DKGJXQYIYPZYNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.62, ALogP 3.95, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S
InChIKey: CYMLFEGTSNSAJQ-ISLYRVAYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 458.95, ALogP 3.93, HBA 5, HBD 1, PSA 77.92, QED 0.54
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1ccccc1Cl
InChIKey: YSEMYVJBLFTEFV-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 346.77, ALogP 2.25, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)C(=O)NCC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: XBSKLJFJUQOCFW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.34, ALogP 2.41, HBA 4, HBD 3, PSA 96.53, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JZYWTSUIEWDZEO-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 363.87, ALogP 3.62, HBA 3, HBD 1, PSA 49.05, QED 0.5
Compound (SMILES): Cc1cc2ncc(Cl)nc2cc1C
InChIKey: HGMIATOQJCNPOO-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 192.65, ALogP 2.9, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): COc1cc(OC)cc(OCC(O)Cn2cnc(-c3ccccc3)c2)c1
InChIKey: KACIWFJSPKNYBA-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 354.41, ALogP 3.01, HBA 6, HBD 1, PSA 65.74, QED 0.67
Compound (SMILES): O=C1[C@@H]2C=CC=CC2=NC(=S)N1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ITBAGYWFZWAHMB-XMMPIXPASA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 489.59, ALogP 5.17, HBA 3, HBD 0, PSA 35.91, QED 0.54
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: TXAJZZKGUNCVRN-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 418.47, ALogP 2.47, HBA 6, HBD 1, PSA 94.17, QED 0.77
Compound (SMILES): Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4C)CC3)CC2=O)cc1
InChIKey: ULNHHIBVQGGUSS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 469.61, ALogP 2.49, HBA 4, HBD 0, PSA 78, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN2CCC(Cc3ccccc3)CC2)cc1S(=O)(=O)N(C)C.O=C(O)C(=O)O
InChIKey: BRPKFAGHIICJCD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.59, ALogP 3.14, HBA 4, HBD 1, PSA 69.72, QED 0.73
Compound (SMILES): N#CCSc1nc(-c2ccccc2)nc2ccc(F)cc12
InChIKey: YMFYIZFDMQXHNY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.34, ALogP 4.05, HBA 4, HBD 0, PSA 49.57, QED 0.54
Compound (SMILES): Cc1ccc(OC(=O)C(F)(F)F)c2c1NCCC2
InChIKey: ACHHDVPRSZJILA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.23, ALogP 2.82, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCOc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4ccccc4)n3)sc2c1
InChIKey: MGIHBMLNJBQIJZ-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 463.54, ALogP 4.46, HBA 9, HBD 2, PSA 121.02, QED 0.3
Compound (SMILES): Cc1cc(C(=O)CSc2nnc(N)s2)c(C)n1Cc1cccs1
InChIKey: SUKPWKRUXDAWKU-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 364.52, ALogP 3.62, HBA 8, HBD 1, PSA 73.8, QED 0.53
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(CCC#N)c3n2)CC1
InChIKey: WUDDBZPPVKGFGP-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 299.34, ALogP -0.15, HBA 8, HBD 0, PSA 90.94, QED 0.78
Compound (SMILES): COC(=O)CSc1ccsc1C(=O)O
InChIKey: KZWRGFMRINRZOC-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 232.28, ALogP 1.71, HBA 5, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChIKey: OSEIPOPLODELIC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 317.37, ALogP 2.01, HBA 4, HBD 1, PSA 79.37, QED 0.94
Compound (SMILES): CCOC(=O)CCc1nc2ccccc2nc1O
InChIKey: HDMCYNMZRABKGL-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 246.27, ALogP 1.83, HBA 5, HBD 1, PSA 72.31, QED 0.83
Compound (SMILES): CCCC/C=C/C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: IBXMHGFEWDRXEA-DHZHZOJOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.41, ALogP 5.92, HBA 1, HBD 1, PSA 29.1, QED 0.48
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccccc2Cl)N(NC(=O)c2cccc(F)c2)C1=S
InChIKey: UEEDTDPTNAMYCF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.91, ALogP 2.97, HBA 4, HBD 2, PSA 81.75, QED 0.66
Compound (SMILES): CCCc1cc(O)nc(Nc2ccc(O)cc2)n1
InChIKey: SRANCZAWVXVZCU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 245.28, ALogP 2.58, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C#N)cc3)n2)c(C)n1CCc1ccccc1
InChIKey: QLWOWTBVCVENER-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence dose response biochemical high throughput screening assay for inhibitors of the p97 ATPase: synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 398.54, ALogP 6.09, HBA 5, HBD 1, PSA 53.64, QED 0.43
Compound (SMILES): O=C(Oc1ccc(NC(=O)c2cc3c(cc2Br)OCO3)cc1)c1ccccc1
InChIKey: CLKVRUDWWJDPCM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 440.25, ALogP 4.65, HBA 5, HBD 1, PSA 73.86, QED 0.47
Compound (SMILES): CC(Nc1oc(-c2ccc(COc3ccc(Cl)cc3)o2)nc1C#N)c1ccccc1
InChIKey: RFGNFOXFNRWPIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.87, ALogP 6.21, HBA 6, HBD 1, PSA 84.22, QED 0.38
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2oc3c(c2C)-c2nn(Cc4ccc(Cl)cc4)cc2CC3)c1
InChIKey: OZGOHCAOZBSKIN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.95, ALogP 5.52, HBA 6, HBD 1, PSA 78.52, QED 0.4
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: KVRRHSNVMRZDEX-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 527.56, ALogP 3.47, HBA 7, HBD 3, PSA 147.22, QED 0.32
Compound (SMILES): COC(=O)Cn1cc(C(=O)c2ccco2)c2ccccc21
InChIKey: RFVVFVUFPLPJCS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.28, ALogP 2.64, HBA 5, HBD 0, PSA 61.44, QED 0.55
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: UPHNFOVCTXJWQH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.4, ALogP 2.16, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WRYTWJSCSKBXDY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.19, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): CC(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIKey: QXAPWJIDMMHYCM-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 422.93, ALogP 3.49, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cc1ccc(C2=NCCNC2=O)c(C)c1
InChIKey: SVIHSYOOHHETDO-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 202.26, ALogP 1.22, HBA 2, HBD 1, PSA 41.46, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)C(=O)NNC(=O)c1cccc(Br)c1
InChIKey: BSVIDOQTVIBBAC-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 342.19, ALogP 1.12, HBA 3, HBD 3, PSA 87.3, QED 0.53
Compound (SMILES): O=C(Cn1nnc(-c2ccc(N3CCOCC3)cc2)n1)N1CCOCC1
InChIKey: QOGQAPSCNAQUDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.4, ALogP 0.04, HBA 8, HBD 0, PSA 85.61, QED 0.76
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIKey: HMSVFJMOSBAOCY-WMZOPIPTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.57, ALogP 2.76, HBA 7, HBD 3, PSA 139.48, QED 0.44
Compound (SMILES): COc1cccc(-c2nc(CSCC(=O)NCCc3ccc(Cl)cc3)c(C)o2)c1
InChIKey: KBWXUGFSWLVXCQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.96, ALogP 4.9, HBA 5, HBD 1, PSA 64.36, QED 0.52
Compound (SMILES): COc1cc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc(OC)c1OC
InChIKey: GQNFXFBJSJGNCY-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 466.56, ALogP 3.98, HBA 9, HBD 1, PSA 81.35, QED 0.46
Compound (SMILES): CSCCc1[nH]c(SCC(=O)Nc2nnc(C)s2)nc1C
InChIKey: AISDTRYSNFUSDD-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 343.5, ALogP 2.51, HBA 7, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)C(C)OC(=O)c2ccco2)cc1
InChIKey: FQCYQSYWJPRHEL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.31, ALogP 2.45, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): CC(C)c1cc(C(=O)NN=C(S)NCc2ccco2)c(O)c(C(C)C)c1
InChIKey: YZHISBURYLNRQG-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.49, ALogP 3.95, HBA 4, HBD 4, PSA 86.86, QED 0.27
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cc3c(C(=O)O)[nH]c4ccc(Cl)cc34)CC2)c1C
InChIKey: DKPWDKDIPZQOLB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.92, ALogP 4.03, HBA 3, HBD 2, PSA 76.64, QED 0.66
Compound (SMILES): COCCSc1ccccc1C(=O)N1CCCC1
InChIKey: LYHKRNFOUOMDOP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.38, ALogP 2.66, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): OCCOCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIKey: SVIYHQJJDFPFNC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 330.45, ALogP 3.17, HBA 5, HBD 1, PSA 47.28, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(C(C)(C)C)nc3ccccc23)no1
InChIKey: DBYZUNNMOSYGAK-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 356.45, ALogP 3.95, HBA 6, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1cccnc1Cl
InChIKey: KYQDSJSKQJHMPC-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 300.7, ALogP 3.09, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COC(=O)N(c1ccc(OC)cc1)P1(=S)OCCC(C)O1
InChIKey: XLRMRXUOBQKOTH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.33, ALogP 3.32, HBA 6, HBD 0, PSA 57.23, QED 0.79
Compound (SMILES): Cc1ccc(SCC(=O)NCc2ccccc2C)cc1
InChIKey: YDXTWXRSXSNCPW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 285.41, ALogP 3.71, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(N2Cc3cccc(C(=O)Nc4ccc(C)cc4)c3C2=O)cc1
InChIKey: QTGBCRGRYFEBOV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.42, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): COc1ccc(CNCC(O)COc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: GNPWKXORUUWJHX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 346.38, ALogP 2.44, HBA 6, HBD 2, PSA 93.86, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(Cc2c(O)nc(O)nc2O)cc1
InChIKey: MYGLUXVWMFOENG-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 276.29, ALogP 1.97, HBA 6, HBD 3, PSA 95.7, QED 0.79
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)cc12
InChIKey: OBBWDBGYKFXPBC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.54, ALogP 4.12, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): O=C1OC(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: MMVIDXVHQANYAE-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 193.11, ALogP 0.91, HBA 5, HBD 0, PSA 86.51, QED 0.29
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccncc1)c1cc(Cl)cc(Cl)c1
InChIKey: OHTNPDJMGFMRNG-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 388.28, ALogP 2.47, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): Cc1cc(=O)oc2cc(OCC3CC(c4ccc(Cl)cc4)=NO3)ccc12
InChIKey: DHRWDWMRDVBXBM-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 369.8, ALogP 4.33, HBA 5, HBD 0, PSA 61.03, QED 0.64
Compound (SMILES): CCCC1=NN(C(=O)Cc2ccc(OC)cc2)C(O)(C(F)(F)F)C1
InChIKey: OUTJSLYVZAGSNC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.33, ALogP 2.88, HBA 4, HBD 1, PSA 62.13, QED 0.89
Compound (SMILES): CCC(C)NCCCCOc1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: MGTHKZNBHQYXMY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.24, ALogP 4, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc(C)cc2)c(=O)oc1C
InChIKey: VPUNNNSJIMLUJZ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.3, ALogP 2.71, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): CCCC(=O)Nc1ccccc1N1CCN(C(=O)C(C)C)CC1
InChIKey: KGFIAZUOCXTPNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.43, ALogP 2.73, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): CCOc1ccc(CCNC(=O)c2ccc(-n3c(C)cc4c3CCCC4)cc2)cc1OCC
InChIKey: PQMUGFOLGWOGRP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.59, ALogP 5.43, HBA 4, HBD 1, PSA 52.49, QED 0.48
Compound (SMILES): COC(=O)C(C)Sc1nnc2cc(C)c3cc(C)cc(C)c3n12
InChIKey: IFYRANXFXMBKCN-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 329.43, ALogP 3.46, HBA 6, HBD 0, PSA 56.49, QED 0.54
Compound (SMILES): Cc1ccnc(Nc2nc3ccccc3o2)n1
InChIKey: FPKNCRLNDYNPDD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 226.24, ALogP 2.67, HBA 5, HBD 1, PSA 63.84, QED 0.73
Compound (SMILES): O=C(NCc1ccco1)C(c1ccncc1)N(C(=O)Cc1cccs1)c1cccc(F)c1
InChIKey: DQHDRFLHLBRNTI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.51, ALogP 4.51, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): CCn1c(CN2CCC(C)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21
InChIKey: HDYFBSVYZUTQEM-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 421.5, ALogP 4.45, HBA 6, HBD 1, PSA 93.3, QED 0.47
Compound (SMILES): Cc1ccc(-n2cc(CN(C)Cc3nccn3C)c(-c3cccc(C)c3)n2)cc1
InChIKey: VIFYHPTYIUPYQF-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 385.52, ALogP 4.52, HBA 5, HBD 0, PSA 38.88, QED 0.49
Compound (SMILES): CCCc1cc(O)nc(SCC(=O)Nc2nonc2N)n1
InChIKey: IZCANIIOFCOBSJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 310.34, ALogP 0.83, HBA 9, HBD 3, PSA 140.05, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCCCCC1
InChIKey: QEXGAANKSGAPKU-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 382.48, ALogP 1.73, HBA 5, HBD 0, PSA 76.15, QED 0.79
Compound (SMILES): COc1ccc(OC)c(C2SCCN2S(C)(=O)=O)c1
InChIKey: PHOFBIKRIZAPAP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.41, ALogP 1.71, HBA 5, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccccc2)n1
InChIKey: UNEAANKOQQNNFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 246.31, ALogP 1.94, HBA 4, HBD 1, PSA 47.28, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCN(c3cccc(Cl)c3)CC1)C(=O)CO2
InChIKey: JDRZTSMWHUOUBB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.04, ALogP 2.44, HBA 6, HBD 0, PSA 90.47, QED 0.56
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/O[C@@H](C)c4cc(-c5c(C)cc(C)cc5C)no4)[C@@H]3CC[C@@H]2C1=O
InChIKey: KTWAKDBIVZRBNX-BPLQCWHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 509.6, ALogP 3.47, HBA 8, HBD 2, PSA 125.46, QED 0.47
Compound (SMILES): Cc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: BUWLROXHVDVDKY-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 220.18, ALogP 2.08, HBA 3, HBD 2, PSA 96.23, QED 0.6
Compound (SMILES): COc1ccc(C2=C(C=O)Cc3ccccc3O2)cc1
InChIKey: DRIVMABCRRLHEU-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 4368 nM (pChEMBL 5.360000133514404)
Descriptors: MW 266.3, ALogP 3.24, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(O)CNC2CCCC2)c1.Cl
InChIKey: QJGNZTQRNUNRFA-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 291.44, ALogP 3.39, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): N#CCCn1cc(CN(Cc2ccccc2)C(=O)c2ccco2)c(-c2ccc(Cl)cc2)n1
InChIKey: TZNXAJOEWBXSEY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.92, ALogP 5.55, HBA 5, HBD 0, PSA 75.06, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)C2=O)cc1
InChIKey: JXYIXQGHGKYZLG-PXNMLYILSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.34, ALogP 4.44, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): CCN=C(S)NNC(=O)c1ccccc1Cl
InChIKey: CFFGWJLHGOSOHF-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 257.75, ALogP 1.88, HBA 2, HBD 3, PSA 53.49, QED 0.33
Compound (SMILES): CCCC(C)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ANZIWDKRGKXGOQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.37, ALogP 4.27, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NOTPLYFECNVQMD-YKSBVNFPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.56, ALogP 2.51, HBA 7, HBD 1, PSA 80.7, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(Br)c1
InChIKey: CEMWDBKNMIMGOU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.11, ALogP 3.94, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCc4ccccc4C3)no2)c1
InChIKey: HXXXDNQZUDUTGY-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 364.4, ALogP 3.56, HBA 5, HBD 0, PSA 64.8, QED 0.71
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)n(CC(=O)Nc2cccc(OC)c2)c1C
InChIKey: NOZNFSPWFLQJRK-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 392.46, ALogP 4.29, HBA 5, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCC2=CCCCC2)n1
InChIKey: JUZLFFQUFGDAHX-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 307.42, ALogP 2.59, HBA 5, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): O=C(CCCO)CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: QZTNFEXLVDIXEF-BRSBDYLESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.48, ALogP 0.89, HBA 6, HBD 5, PSA 110.02, QED 0.3
Compound (SMILES): Cc1sc2nc(SCC(=O)c3cc(C)n(CC4CCCO4)c3C)n(C(C)C)c(=O)c2c1C
InChIKey: XCDRSRXYRDBEBD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 473.66, ALogP 5.23, HBA 8, HBD 0, PSA 66.12, QED 0.27
Compound (SMILES): COC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2
InChIKey: WKUSYBGGANBUCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.28, ALogP 3.23, HBA 4, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CC(NC(=O)c1ccccc1)c1ccc(Br)cc1
InChIKey: JUZJTECMEVYXOJ-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 304.19, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.91