lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Br.c1cn2cc(CN3CCOCC3)nc2s1
InChIKey: CJRDZAGRAUVYMY-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 223.3, ALogP 1.23, HBA 5, HBD 0, PSA 29.77, QED 0.77
Compound (SMILES): C=CCOCC1CO1
InChIKey: LSWYGACWGAICNM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 114.14, ALogP 0.59, HBA 2, HBD 0, PSA 21.76, QED 0.3
Compound (SMILES): CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: AQCNMGYAGJTWLZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.42, ALogP 3.41, HBA 4, HBD 1, PSA 37.79, QED 0.86
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C
InChIKey: QAHFXGJKIQAMTO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.53, ALogP 2.51, HBA 7, HBD 1, PSA 102.01, QED 0.7
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: VUCLFWSFUQONIV-YBFXNURJSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 433.42, ALogP 3.05, HBA 6, HBD 2, PSA 121.85, QED 0.47
Compound (SMILES): O=C1CCNc2c(Cl)cc(Cl)cc21
InChIKey: IHFYJLOOWUDKMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 216.07, ALogP 2.99, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)CSc2nnc(Cc3ccccc3)o2)s1
InChIKey: ITUMWNDRDFLGQS-UHFFFAOYSA-N
Target: Solute carrier family 12 member 2/member 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9H2X9
Assay: PUBCHEM_BIOASSAY: Identification of Novel Modulators of Cl- dependent Transport Process via HTS: Rubidium Flux. The purpose of this assay was to test lead compounds identified from thallium flux assays in radioactive rubidium [86Rb] flux assays for inhibition of KCC2 and NKCC1 function in HEK293 cells. (Class of assay: confirmatory) [Related pubchem assays: 1456 ]
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.44, ALogP 3.16, HBA 7, HBD 1, PSA 80.91, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)NCCc1ccccc1
InChIKey: IONSRUJWBBFNGR-CMDGGOBGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.29, ALogP 2.65, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2ccc3[nH]ccc3c2)no1
InChIKey: VJGHVVSAQTZVLK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 241.25, ALogP 2.72, HBA 3, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3nc(SCc4ccccc4F)ncc3Cl)sc2c1
InChIKey: QWCYYKGQVHQRCK-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 474.97, ALogP 5.82, HBA 7, HBD 1, PSA 77, QED 0.27
Compound (SMILES): CCC1(c2ccccc2)N=C(S)N(c2cccc(C)c2C)N1
InChIKey: GEEWVEUUFRCQEK-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 311.45, ALogP 4.18, HBA 3, HBD 2, PSA 27.63, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(N3CC=C(c4ccccc4C)CC3)c(C(=O)O)c2)c1
InChIKey: PWLUXQIAGFIIQW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 426.52, ALogP 5.55, HBA 3, HBD 2, PSA 69.64, QED 0.56
Compound (SMILES): Cc1ccc(OCCCCNC2CCCC(C)C2C)c(C)c1.O=C(O)C(=O)O
InChIKey: ZNHAPVOWTPZJGI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.49, ALogP 4.88, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)c3cc(-c4ccc(F)cc4)on3)n2)cc1
InChIKey: SVCPXVIYKNVQFL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 4.29, HBA 5, HBD 1, PSA 72.95, QED 0.56
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: AMKWLFXMVSRMCQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.32, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)c2cc3c(cc2N1)OCCO3
InChIKey: IQZXFHZMEGSEGE-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 315.76, ALogP 3.59, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc(-c2ccco2)on1
InChIKey: UOHUDWBFUHOEKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.28, ALogP 2.97, HBA 6, HBD 1, PSA 94.57, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1
InChIKey: HLVVUHVMKRQKJT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 3.13, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc(Cn4nnc5ccccc54)n3C)CC2)cc1
InChIKey: ILLJZKAXMGBHEG-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 478.58, ALogP 2.06, HBA 10, HBD 0, PSA 94.2, QED 0.37
Compound (SMILES): Cc1ccc(C)c(OCc2nc3cc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)ccc3[nH]2)c1
InChIKey: BMCHQRYHEYXFNZ-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 517.61, ALogP 4.36, HBA 7, HBD 2, PSA 111.01, QED 0.33
Compound (SMILES): O=C(CC1C(=O)OCN1C(=O)OCc1ccccc1)OCC(=O)c1ccccc1
InChIKey: XBDNJCANVCWLIV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.38, ALogP 2.32, HBA 7, HBD 0, PSA 99.21, QED 0.4
Compound (SMILES): Cc1ccc(-c2ccc(SCC(=O)Nc3nonc3C)nn2)cc1
InChIKey: NGHLECRWUWUYGX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.4, ALogP 2.87, HBA 7, HBD 1, PSA 93.8, QED 0.71
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc1ccco1
InChIKey: IYWHLZPLDMWXQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 300.36, ALogP 3.19, HBA 3, HBD 2, PSA 71.34, QED 0.91
Compound (SMILES): CCCC(=O)N1CCCC(c2nc(-c3cccc(OC)c3)no2)C1
InChIKey: AZXOIXAUZOELAK-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.4, ALogP 3.25, HBA 5, HBD 0, PSA 68.46, QED 0.84
Compound (SMILES): COc1ccc(OCCC(=O)NC2CCCCC2)cc1
InChIKey: LGQRCJUPZSHCHK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.36, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CCCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccsc2c1=O
InChIKey: YZQQITKBNIDBOB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.5, ALogP 5.01, HBA 6, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)c(Br)c1
InChIKey: AEKZOGLVLOZMLY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.32, ALogP 2.88, HBA 5, HBD 3, PSA 92.6, QED 0.49
Compound (SMILES): CC(C)c1ccc(C(=O)NCCCc2ccccc2)cc1
InChIKey: BHMDTVXMLXYSOG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.4, ALogP 4.17, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CCOC(=O)c1sc(NN=C2C(=O)CCCC2=O)c(C(=O)OCC)c1C
InChIKey: LGSVJSPEAHMKHC-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 380.42, ALogP 2.5, HBA 9, HBD 1, PSA 111.13, QED 0.6
Compound (SMILES): O=C(Nc1ccc(F)cc1)N(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: DKCJOBRSOSGUQH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.41, ALogP 4.64, HBA 6, HBD 2, PSA 97.06, QED 0.47
Compound (SMILES): COC(=O)c1ccc(Cn2nnc3c(O)nc(C4CCCN(S(=O)(=O)c5cccc(Cl)c5)C4)nc32)cc1
InChIKey: VCHWHWUAELGUDH-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 543.01, ALogP 2.98, HBA 10, HBD 1, PSA 140.4, QED 0.36
Compound (SMILES): CC1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1
InChIKey: DTLAOWGXMWZBTP-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 303.79, ALogP 4.47, HBA 2, HBD 0, PSA 33.45, QED 0.82
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1
InChIKey: HASKTIZUEZIIID-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 440.91, ALogP 4.74, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NC1CCCCCCC1
InChIKey: MAODCPWPFMHRSM-BUHFOSPRSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 293.43, ALogP 3.69, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): Fc1cccc(Cl)c1CNn1cnnc1S
InChIKey: AGBWNXKUBMKZSW-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 258.71, ALogP 2.1, HBA 5, HBD 2, PSA 42.74, QED 0.83
Compound (SMILES): CCOC(=O)COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: JZIGHFPBSMTISM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.33, ALogP 3.4, HBA 5, HBD 0, PSA 65.74, QED 0.67
Compound (SMILES): CCC(=O)NC(c1ccc(N(C)C)cc1)c1c(O)ccc2ccccc12
InChIKey: WIIVTVUNBAATAJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.45, ALogP 4.23, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): Cc1cccc(Nc2cnn(C34CC5CC(CC(CC(=O)O)(C5)C3)C4)c(=O)c2Cl)c1
InChIKey: MYHMNMCNLRAFQV-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 427.93, ALogP 4.72, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: BQZUFIHXKCQHOK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.93, ALogP 4.25, HBA 5, HBD 3, PSA 127.36, QED 0.3
Compound (SMILES): Cc1cccc(C)c1Nc1nnc(SCc2nc3ccccc3s2)s1
InChIKey: RNEFBTWCZGFQEW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.56, ALogP 5.8, HBA 7, HBD 1, PSA 50.7, QED 0.44
Compound (SMILES): O=C(CN(Cc1ccco1)C(=O)CNS(=O)(=O)c1ccc(F)cc1)NCCc1ccccc1
InChIKey: HCGLTECIDHPCKI-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 473.53, ALogP 2.08, HBA 5, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): O=C(NCCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: GIBDYKQSXREUKW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.45, ALogP 1.82, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2ccccc2c1
InChIKey: QZWSNIKNODRGIM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 277.32, ALogP 4.1, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCOC(=O)CSc1nc2ccc(N)cc2s1
InChIKey: UTKWGIMCGGXPMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.36, ALogP 2.53, HBA 6, HBD 1, PSA 65.21, QED 0.52
Compound (SMILES): Cc1no[n+]([O-])c1COc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1
InChIKey: KZZAASIXNBZYLY-BOPFTXTBSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.36, ALogP 2.54, HBA 7, HBD 0, PSA 100.86, QED 0.38
Compound (SMILES): Cc1cc(SCNC(=O)c2ccccc2)ncn1
InChIKey: RSJIWZOLNCBJPB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 259.33, ALogP 2.26, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(C(=O)c2cccc(NC(=O)C(C)(C)C)c2)c1
InChIKey: GXQOHDPBBIYZOX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 4.89, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-RDTXWAMCSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): O=C(CSc1nncn1-c1cccnc1)Nc1cccc(C(F)(F)F)c1
InChIKey: DEALVFLKLVCLGX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.37, ALogP 3.41, HBA 6, HBD 1, PSA 72.7, QED 0.69
Compound (SMILES): COc1cccc(Cc2nc(N)nn2-c2ccccc2)c1
InChIKey: PJRPJSIJURRHBC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.33, ALogP 2.45, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): CC1=NNC(=O)C1Oc1ccccc1
InChIKey: UDHDHGOVCKERAW-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 736.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 190.2, ALogP 0.94, HBA 3, HBD 1, PSA 50.69, QED 0.75
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: QFXRVCJBDSSNKJ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1190 nM (pChEMBL 5.923999786376953)
Descriptors: MW 312.33, ALogP 2.84, HBA 5, HBD 1, PSA 88.37, QED 0.69
Compound (SMILES): COc1cccc(Cn2c(=O)sc3ccccc3c2=O)c1
InChIKey: GNXLITJOEDQHEX-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 299.35, ALogP 2.48, HBA 5, HBD 0, PSA 48.3, QED 0.75
Compound (SMILES): O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)nc2n[nH]c(-c3ccccc3)c12
InChIKey: MIPIAWJAHCZNAO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.33, ALogP 5.01, HBA 3, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: DEBGUCCAMVHVME-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.3, ALogP 1.16, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): COc1cc(C(=O)Nc2nnc(-c3sccc3C)s2)cc(OC)c1OC
InChIKey: CEZVEQQXQOXVFD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 3.85, HBA 8, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): COc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: WESUFWMOOHOFTM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.46, ALogP 2.8, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): O=C(Oc1ccc(N(Cc2cccs2)C2=NS(=O)(=O)c3ccccc32)cc1)c1ccco1
InChIKey: JSMBFXTWRMGDCA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.52, ALogP 4.72, HBA 7, HBD 0, PSA 89.18, QED 0.31
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccccn2)c1C
InChIKey: FFWNUSOXFFMUCC-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 482.54, ALogP 2.11, HBA 8, HBD 2, PSA 125.06, QED 0.43
Compound (SMILES): CCc1nn(CC(=O)N2CCCCC2)c(=O)c2cc3sc(C)cc3n12
InChIKey: HJPDPENELHDZMV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.47, ALogP 2.59, HBA 6, HBD 0, PSA 59.61, QED 0.72
Compound (SMILES): CCCn1c2ccc(C)cc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: OXRXWSVQXZNEED-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 369.54, ALogP 4.28, HBA 6, HBD 0, PSA 46.84, QED 0.61
Compound (SMILES): Cc1cccc(Nc2nc(N)nc(CCl)n2)c1
InChIKey: RRFIGUHVIZZXQT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.71, ALogP 2.24, HBA 5, HBD 2, PSA 76.72, QED 0.82
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(OCc3cc(=O)n4c(C)csc4n3)c2)c1
InChIKey: HPBCHIKSNBKGBT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.48, ALogP 4.2, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)c1sc2ccccc2c1Cl
InChIKey: BFPQZJBFQHUKLG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 464.81, ALogP 6.98, HBA 4, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: PVNWYYSWHZVDMR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 499.59, ALogP 2.51, HBA 8, HBD 1, PSA 113.96, QED 0.48
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cn1
InChIKey: SBWHIHLNBYWVTN-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 352.42, ALogP 3.46, HBA 4, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccccc1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: IBIFWURDGNEUJG-UHFFFAOYSA-N
Target: Lytic switch protein BZLF1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03206
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of EBNA-1: fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors of the Epstein-Barr virus-encoded protein, ZTA. (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 23504 nM (pChEMBL 4.630000114440918)
Descriptors: MW 360.72, ALogP 4.19, HBA 5, HBD 2, PSA 80.09, QED 0.46
Compound (SMILES): Cc1cc(C)c(/C=C(\C#N)C(N)=S)c(C)c1
InChIKey: FOFHDVCNGKWQHE-IZZDOVSWSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 230.34, ALogP 2.8, HBA 2, HBD 1, PSA 49.81, QED 0.48
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: QETWPTJKVPOPLN-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.48, ALogP 0.93, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): CC(C)(O)C#Cc1ccccc1C(=O)NC(CC(N)=O)C(=O)O
InChIKey: UCTVHXMLHZLBKB-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54690 nM (pChEMBL 4.26200008392334)
Descriptors: MW 318.33, ALogP -0.13, HBA 4, HBD 4, PSA 129.72, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCC(=O)N1CCOc2ccccc21
InChIKey: LMESBURHCDLEQB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 368.39, ALogP 2.62, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCc2ccco2)c1
InChIKey: GARUWPHCEOPOGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 2.8, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CC(C)CC2
InChIKey: DRIVUZOCVWJTKJ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 403.5, ALogP 3.51, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): Cl.N=C(N)c1ccccc1.O
InChIKey: BQVJCMMLDJPBFZ-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 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1
InChIKey: FYDPMNCMLXQBRT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 442.34, ALogP 4.3, HBA 6, HBD 1, PSA 68.45, QED 0.65
Compound (SMILES): CCOC(=O)c1c(N=C(S)NC)sc2c1CCCC2
InChIKey: PYUUHNXQIWPYLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 298.43, ALogP 2.94, HBA 4, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIKey: WMUDFPAGXJKHJO-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 331.35, ALogP 2.17, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1ccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)cc1.Cl
InChIKey: CNLYVEGLFHDVNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.52, ALogP 2, HBA 7, HBD 2, PSA 75.64, QED 0.6
Compound (SMILES): CCSc1ccccc1C(=O)Nc1nncs1
InChIKey: NWLIAQQWXIUFIE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.36, ALogP 2.9, HBA 5, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc(Br)c3ccccc23)cn1
InChIKey: YUYJSGJEULUJRL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.23, ALogP 3.34, HBA 4, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)N2CCOCC2)cc1
InChIKey: OAQIOESKHIUIDC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 540.6, ALogP 3.21, HBA 8, HBD 2, PSA 140.11, QED 0.3
Compound (SMILES): CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(C(=O)OCC(N)=O)c2)C1
InChIKey: XXYZYPSNTPUJTK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.49, ALogP 1.92, HBA 5, HBD 1, PSA 106.77, QED 0.77
Compound (SMILES): CCSCC1COC(c2cccn2Cc2ccc(C)cc2)=N1
InChIKey: DCSURIAVXWVBER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.45, ALogP 3.74, HBA 4, HBD 0, PSA 26.52, QED 0.81
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1
InChIKey: OEJDIEJSZRHTNR-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 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)c2ccc(C)cc21
InChIKey: KMMTWJGUORRPNA-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 7810 nM (pChEMBL 5.110000133514404)
Descriptors: MW 419.55, ALogP 5.67, HBA 5, HBD 0, PSA 59.23, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(F)cc2)cc2onc(-c3ccccc3Cl)c2c1=O
InChIKey: JIFSLALFPIEDDV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 354.77, ALogP 4.65, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CC(=O)N1CCn2c3c(c(=O)c4cc(C)ccc42)CCC31
InChIKey: FMXVYDSBPBRKBI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 282.34, ALogP 2.16, HBA 3, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): Fc1ccccc1Nc1nnc(S)s1
InChIKey: YLDUFJAYNMXNSY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.29, ALogP 2.71, HBA 5, HBD 2, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NC1CCCCCCC1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: VRGNHUTUPGOLFQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.55, ALogP 2.27, HBA 3, HBD 1, PSA 69.72, QED 0.82
Compound (SMILES): CCOC(=O)N1CCc2c(sc(NCc3ccc(OC)c(OC)c3OC)c2C(=O)Nc2ccc(OC)cc2OC)C1
InChIKey: XKKVXJMETZIVRR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 585.68, ALogP 5.17, HBA 10, HBD 2, PSA 116.82, QED 0.31
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2c(F)cccc2F)c2ccccc12)Nc1ccccc1F
InChIKey: FKVSNTHGVXNLGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.52, ALogP 5.22, HBA 4, HBD 2, PSA 63.13, QED 0.34
Compound (SMILES): CC(=O)NC(c1ccco1)c1cc(Cl)c2ccccc2c1O
InChIKey: PAJZAWFXCBROPE-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 315.76, ALogP 4.02, HBA 3, HBD 2, PSA 62.47, QED 0.77