lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(/C=N/Nc2nnc(C)n2N)ccc1O.Cl
InChIKey: PIRSRRSZNZMCMK-FJUODKGNSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 276.3, ALogP 0.85, HBA 8, HBD 3, PSA 110.58, QED 0.42
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1
InChIKey: DASKFRDCYOVNDN-SSDVNMTOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.37, ALogP 4.03, HBA 4, HBD 1, PSA 78.84, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)cc1
InChIKey: MBNHWCFAOXTQAQ-XQNSMLJCSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.48, ALogP 3.42, HBA 4, HBD 1, PSA 65.01, QED 0.59
Compound (SMILES): CN(C)C1(C/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)CCCCC1
InChIKey: IXKRENAOEYXJLA-VCHYOVAHSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  14469.73 nM (pChEMBL 4.840000152587891)
Descriptors: MW 339.82, ALogP 3.64, HBA 5, HBD 1, PSA 78.97, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)Oc2ccc(/C=N/Nc3nc4ccccc4s3)cc2OC)c1
InChIKey: YPVDATJEPPDQEI-AFUMVMLFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 463.52, ALogP 4.99, HBA 9, HBD 1, PSA 91.27, QED 0.17
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c(C)nn(C)c3C)c3ccccc3n2)cc1C
InChIKey: GFYCEPSQIJWBML-VULFUBBASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.51, ALogP 4.63, HBA 5, HBD 1, PSA 72.17, QED 0.39
Compound (SMILES): Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1ccccc1O
InChIKey: SUOFHOQQORUHNG-GIDUJCDVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.29, ALogP 0.01, HBA 10, HBD 3, PSA 157.34, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc2ccccc2o1
InChIKey: IQJKGOIRIGLTIV-GIJQJNRQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.29, ALogP 2.93, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(OS(=O)(=O)c3ccccc3)c2)cc1
InChIKey: NASDTVQNDYNDGU-HZHRSRAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.48, ALogP 3.24, HBA 7, HBD 1, PSA 103.29, QED 0.33
Compound (SMILES): CCc1ccc(NC(=O)C(=O)N/N=C(\C)CC(=O)NCc2ccc(Cl)cc2)cc1
InChIKey: KYKROXBDGHNGPR-AFUMVMLFSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.89, ALogP 3.04, HBA 4, HBD 3, PSA 99.66, QED 0.37
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NC(=S)Nc1ccc(F)cc1)CCC2
InChIKey: GDBNSLWPOCNRLO-RELWKKBWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 341.46, ALogP 4.47, HBA 2, HBD 2, PSA 36.42, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc(-c2cccnc2)nc2ccccc12
InChIKey: JXLOCLPCKCBDBS-UZWMFBFFSA-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 501.59, ALogP 5.16, HBA 7, HBD 1, PSA 88.3, QED 0.26
Compound (SMILES): COC(=O)N/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: AHMXJQJRAOUDND-MHWRWJLKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.47, ALogP 3.55, HBA 7, HBD 1, PSA 66.82, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc([N+](=O)[O-])cc1
InChIKey: QPANAFUOHONDFB-OQLLNIDSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4)n(Cc4ccco4)c3nc12
InChIKey: YXHKFUOUWIEEHN-XAYXJRQQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.44, ALogP 3.21, HBA 7, HBD 0, PSA 105.66, QED 0.4
Compound (SMILES): COc1ccc2occ(/C=N/c3nc[nH]n3)c(=O)c2c1
InChIKey: NMNSXKFAOKYIND-LHHJGKSTSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.25, ALogP 1.67, HBA 6, HBD 1, PSA 93.37, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cccs1
InChIKey: CTPIXHQGQQOTHF-LVVPDBGKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 286.36, ALogP 3.19, HBA 4, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): Fc1ccccc1COc1ccc(/C=N/NC(=S)NCc2ccccc2)cc1
InChIKey: AUGZUHDWHQVHGW-MFKUBSTISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.49, ALogP 4.4, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): COC(=O)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(OC)c1
InChIKey: JQJSVZFSXUOQJU-AWQFTUOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.78, ALogP 3.76, HBA 5, HBD 1, PSA 69.15, QED 0.62
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCO
InChIKey: NCAQDGYDADRSGW-UJJPUTLFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.4, ALogP 0.92, HBA 8, HBD 3, PSA 117.3, QED 0.44
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2ccc(C#N)cc2F)c2ccccc21
InChIKey: AMLVKYONAMEFQP-UFFVCSGVSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.33, ALogP 2.95, HBA 4, HBD 1, PSA 70.18, QED 0.6
Compound (SMILES): O=C1N=C(N/N=C/c2cccs2)SC1Cc1ccc(Cl)cc1
InChIKey: GHTDLZBRFWMOMW-RQZCQDPDSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.87, ALogP 3.57, HBA 5, HBD 1, PSA 53.82, QED 0.68
Compound (SMILES): COc1cc(Br)cc(/C=N/c2nc[nH]n2)c1O
InChIKey: IBMAUEQRPGRLIX-UUILKARUSA-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 297.11, ALogP 2.03, HBA 5, HBD 2, PSA 83.39, QED 0.85
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: VXMQWBRDIZCABQ-RQZCQDPDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.29, ALogP 2.83, HBA 3, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): Cc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: TWRNJZSYIBSWDW-AWQFTUOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.3, ALogP 4.64, HBA 6, HBD 1, PSA 52.3, QED 0.51
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1c(Cl)cccc1Cl
InChIKey: FEXGDGJDKCAICW-UFFVCSGVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.31, ALogP 4.81, HBA 6, HBD 2, PSA 71.75, QED 0.37
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3Cl)cc2)OCCCO1
InChIKey: GRGQGEXXFPYFLE-ZMOGYAJESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.32, ALogP 4.57, HBA 5, HBD 1, PSA 69.15, QED 0.51
Compound (SMILES): C/C(=N\OCC(=O)NC12CC3CC(CC(C3)C1)C2)c1cc2ccccc2o1
InChIKey: JASSGMDNSVCUCB-ZVHZXABRSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 8825.23 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.46, ALogP 4.26, HBA 4, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: ZUQOTSUCEFVBFP-GYHWCHFESA-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 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\N=C(/N)SC1CC(=O)N(c2ccccc2F)C1=O
InChIKey: ZANJFXCNXVPZKX-DHRITJCHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 456.5, ALogP 3.24, HBA 7, HBD 1, PSA 106.58, QED 0.31
Compound (SMILES): CCNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: ANCNMIYALYWRQU-SSDVNMTOSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.45, ALogP 3.65, HBA 3, HBD 2, PSA 41.35, QED 0.42
Compound (SMILES): O=C(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccncc1
InChIKey: MWRQHPQDTWMPLQ-ZVHZXABRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.41, ALogP 3.85, HBA 4, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C1\CCCc2ccccc21
InChIKey: AXXLGSNCGWNDEH-LTGZKZEYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.24, ALogP 4.23, HBA 3, HBD 1, PSA 50.69, QED 0.83
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1
InChIKey: PQNJBECFPBDTKM-JOSACAGISA-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 432.5, ALogP -0.05, HBA 8, HBD 0, PSA 87.07, QED 0.6
Compound (SMILES): Br.CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(N)n1
InChIKey: GXTJRVSSXTUCOY-CULRIWENSA-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 335.35, ALogP 2.01, HBA 9, HBD 2, PSA 132.74, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(F)cc2)s1
InChIKey: SVQURDLVBKBSCP-MXOVAJDFSA-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 305.37, ALogP 1.8, HBA 3, HBD 1, PSA 49.93, QED 0.92
Compound (SMILES): COc1ccc(-c2c/c(=N\CCC(=O)O)c3cc(C)ccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIKey: MVDDYVSBIOFKES-DIRYEVLESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.38, ALogP 3.79, HBA 4, HBD 1, PSA 72.03, QED 0.77
Compound (SMILES): Sc1nncn1/N=C/c1ccc(Br)cc1
InChIKey: BPJDVCYIMVDSFB-LFYBBSHMSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.15, ALogP 2.21, HBA 5, HBD 1, PSA 43.07, QED 0.68
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cccs1
InChIKey: BBSKPRBMKRPTOV-KPKJPENVSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1075 nM (pChEMBL 5.96999979019165)
Descriptors: MW 292.41, ALogP 3.24, HBA 7, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): Oc1ccc(/C=N/n2cnn(Cc3ccccc3Cl)c2=S)c(O)c1
InChIKey: KRVYCPBUBLKFCU-QGMBQPNBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.83, ALogP 3.41, HBA 7, HBD 2, PSA 75.57, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=N/c2ccccc2)cc1
InChIKey: MFFDJRYGVWMCQY-FOWTUZBSSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 224.31, ALogP 3.5, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): COC(=O)Oc1ccc(/C=N/NC(=O)CSCc2ccc(Cl)cc2)cc1OC
InChIKey: IOKZXRKRJUQFOB-UFFVCSGVSA-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 422.89, ALogP 3.88, HBA 7, HBD 1, PSA 86.22, QED 0.3
Compound (SMILES): Cn1/c(=N\C(=O)c2ccco2)sc2cccc(F)c21
InChIKey: RNZFZOUCXJGUTK-FYWRMAATSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.29, ALogP 2.71, HBA 4, HBD 0, PSA 47.5, QED 0.69
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccn1
InChIKey: FTZLTODDAJZVQA-OQLLNIDSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 226.24, ALogP 1.24, HBA 4, HBD 1, PSA 67.24, QED 0.63
Compound (SMILES): COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: NEQLEJMXGSDOED-ZBJSNUHESA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 429.56, ALogP 5.2, HBA 7, HBD 1, PSA 68.12, QED 0.51
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccco2)cc1COc1ccc(F)cc1
InChIKey: DJUNVVHSZCPLCC-WSDLNYQXSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.36, ALogP 3.77, HBA 5, HBD 1, PSA 73.06, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccc(OC)c1
InChIKey: GKLJMKIUYMHWSW-RMLRFSFXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): COc1cc(OC)c(/C=N/NC(N)=S)cc1Br
InChIKey: JSMDSUAJJNISAI-WLRTZDKTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.2, ALogP 1.63, HBA 4, HBD 2, PSA 68.87, QED 0.5
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NC2CC3CCC2C3)cc1
InChIKey: RRAVVVWWUCHATP-CXUHLZMHSA-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 289.4, ALogP 2.38, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): CCOP(=O)(OCC)/C(=N/OC(=O)c1ccccc1C)C(N)=O
InChIKey: FWEGUULLWJWDEZ-DTQAZKPQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.29, ALogP 2.22, HBA 7, HBD 1, PSA 117.28, QED 0.33
Compound (SMILES): Oc1c(Br)cccc1/C=N/Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: ATALUDPSYPCALV-LRNAUUFOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.1, ALogP 4.3, HBA 3, HBD 2, PSA 44.62, QED 0.27
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Br)s1)c1cccnc1
InChIKey: IUDUWXNWWRJYQM-NVNXTCNLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.2, ALogP 3.06, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1C
InChIKey: WDPNNNLUNAJNKQ-LICLKQGHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.35, ALogP 2.17, HBA 4, HBD 1, PSA 55.62, QED 0.68
Compound (SMILES): Oc1cccc(/C=N/Nc2nn3cnnc3c3ccccc23)c1
InChIKey: WUVOBSZNHZDHIR-RQZCQDPDSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.31, ALogP 2.43, HBA 7, HBD 2, PSA 87.7, QED 0.45
Compound (SMILES): CC(C)Cn1c(-c2ccco2)cs/c1=N\c1cccnc1
InChIKey: NPLFLHAQLAAXAS-VLGSPTGOSA-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 299.4, ALogP 4.09, HBA 5, HBD 0, PSA 43.32, QED 0.73
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccc(O)cc2O)n1
InChIKey: MQOAVYBHCVMRBC-YBFXNURJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.35, ALogP 3.31, HBA 6, HBD 3, PSA 90.63, QED 0.51
Compound (SMILES): Cc1cc(N/N=C/c2ccc(O)c(C)c2O)nc(-c2ccccc2O)n1
InChIKey: RPAJLGIXQVWOSR-KEBDBYFISA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 3708 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.38, ALogP 3.32, HBA 7, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): COc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O
InChIKey: MUWHRGFVOPWZOJ-YZSQISJMSA-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 399.49, ALogP 4.12, HBA 5, HBD 1, PSA 48.3, QED 0.67
Compound (SMILES): O=C/C(=N\Nc1ccccc1)C(=O)c1ccncc1
InChIKey: ZZDNGTPVVJMDGJ-GHRIWEEISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 1.93, HBA 5, HBD 1, PSA 71.42, QED 0.29
Compound (SMILES): C=CCc1cccc(/C=N/c2cccn3cc(-c4ccccc4)nc23)c1O
InChIKey: HAMJBWQUARVZFM-BUVRLJJBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.43, ALogP 5.19, HBA 4, HBD 1, PSA 49.89, QED 0.4
Compound (SMILES): CCCCOC(=O)c1ccc(-c2ccc(/C=N/NC(=S)NCC)o2)cc1
InChIKey: FYDGZWFQEMOMFQ-FYJGNVAPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.48, ALogP 3.72, HBA 5, HBD 2, PSA 75.86, QED 0.24
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C\C1CCCCC1
InChIKey: ZSUHDPZJKHLRFQ-NDENLUEZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.28, ALogP 4.83, HBA 3, HBD 1, PSA 50.69, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C/C(=N\NC(=S)NCc2ccccc2)C1
InChIKey: XHFWVPTYRBXEGJ-QGOAFFKASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.43, ALogP 2.79, HBA 3, HBD 2, PSA 53.49, QED 0.67
Compound (SMILES): Cn1cccc1/C=N/NC(=O)CNc1cccc2ccccc12
InChIKey: UTNXQIIIVJUOPU-UDWIEESQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.37, ALogP 2.74, HBA 4, HBD 2, PSA 58.42, QED 0.56
Compound (SMILES): C=CCn1/c(=N/C(=O)c2cccs2)sc2cc(NC(C)=O)ccc21
InChIKey: UVJOIPJQPIWRCD-ZPHPHTNESA-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 357.46, ALogP 3.65, HBA 5, HBD 1, PSA 63.46, QED 0.72
Compound (SMILES): CC(C)OCCCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: SCJBAQCKEQRFJA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.78, ALogP 2.92, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(C/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1OC
InChIKey: FBYGCGWLXQVYGW-SSZFMOIBSA-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 335.36, ALogP 3.62, HBA 5, HBD 2, PSA 91.16, QED 0.55
Compound (SMILES): Cc1ccc(/N=C2/Sc3nc4cc(C)cc(C)c4cc3CN2CCN2CCOCC2)cc1
InChIKey: CHGRYVDOMCDAOT-CYYJNZCTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.62, ALogP 5.09, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): CC(C)=CCC/C(C)=C/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ANXSEHNQUCVQGA-HIMLSBAZSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.37, ALogP 4, HBA 4, HBD 1, PSA 84.6, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc2c(c1)OCO2
InChIKey: HXCWQLQHHNBGLV-MKMNVTDBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 303.23, ALogP 1.68, HBA 7, HBD 1, PSA 116.2, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: VMRMXLSQHMRHLT-WKULSOCRSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.39, ALogP 5.96, HBA 5, HBD 2, PSA 96.86, QED 0.18
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2COC(=O)CC/C(C)=N/OC[C@@H](O)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1
InChIKey: UYMBMPXNYRWUCQ-SYMDOLIASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 627.69, ALogP 3.45, HBA 12, HBD 2, PSA 143.73, QED 0.15
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccccc1O
InChIKey: QSFZYUJQRRUKEE-FOKLQQMPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.32, ALogP 4.43, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1cncc(Br)c1
InChIKey: WZTANKODANEIRR-KEBDBYFISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.2, ALogP 3.78, HBA 6, HBD 1, PSA 110.63, QED 0.39
Compound (SMILES): O=C(O)c1ccc(N/N=C/C=C/c2ccccc2)cc1
InChIKey: MUHJGLSGNVACDJ-FZHIPVGDSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 266.3, ALogP 3.5, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: UKMACFWFBLQHCV-HEHNFIMWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.39, ALogP 1.39, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): Cc1cc(C(=O)c2cnc(/N=C/N(C)C)s2)cc(C)c1O
InChIKey: YYQRZJLAUYDSGL-CAOOACKPSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 2.92, HBA 5, HBD 1, PSA 65.79, QED 0.54
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/c1ccco1
InChIKey: BSXLJMWTRQZHMW-OQLLNIDSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.34, ALogP 2.62, HBA 7, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): COC(=O)N/N=C/c1cn(CCCOc2ccc(C)cc2)c2ccccc12
InChIKey: QNZUVINATWHYDT-HYARGMPZSA-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 365.43, ALogP 4.11, HBA 5, HBD 1, PSA 64.85, QED 0.39
Compound (SMILES): CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1
InChIKey: XXZTZNTYHILNJT-HZHRSRAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.53, ALogP 3.88, HBA 5, HBD 2, PSA 64.11, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(/C(C#N)=N/O)nc2c1
InChIKey: IPEUWXJGNKVUTC-NTEUORMPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 200.2, ALogP 1.57, HBA 4, HBD 2, PSA 85.06, QED 0.42
Compound (SMILES): Cn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2c[nH]c3ccccc23)n1
InChIKey: CLGRTOVBOFQRGY-APSNUPSMSA-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 312.29, ALogP 1.57, HBA 6, HBD 2, PSA 118.21, QED 0.43
Compound (SMILES): CCOC(=O)/C=c1\sc2n(c1=O)CCN=2
InChIKey: ARQXYDLGZDPYOB-WAYWQWQTSA-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 226.26, ALogP -1.11, HBA 6, HBD 0, PSA 60.66, QED 0.6
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: GUQGVNCMOYZRHM-XNTDXEJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.29, ALogP 2.11, HBA 4, HBD 1, PSA 57.84, QED 0.67
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1COc1ccccc1F
InChIKey: DHCXURXXDKBDQU-OXUBWTJQSA-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 497.74, ALogP 5.11, HBA 6, HBD 2, PSA 98.83, QED 0.27
Compound (SMILES): Cc1ccsc1/C=N/N1CCN(Cc2ccccc2)CC1
InChIKey: OOCGTGSMQPXZCW-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.44, ALogP 3.21, HBA 4, HBD 0, PSA 18.84, QED 0.81
Compound (SMILES): COc1ccccc1C1C(C(C)=O)=C(C)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n21
InChIKey: ZBJSDSFOFZMHBX-BKUYFWCQSA-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 494.57, ALogP 2.86, HBA 9, HBD 0, PSA 88.35, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)c(OCC)c3)c(=O)n2C1/C=C/c1ccccc1
InChIKey: OJXJFHGWKNZSAB-NBYKJDAVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 532.62, ALogP 3.79, HBA 9, HBD 0, PSA 96.19, QED 0.32
Compound (SMILES): Brc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4[nH]3)o2)cc1
InChIKey: HIWHPSBBUHMBJI-RGVLZGJSSA-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 381.23, ALogP 5.03, HBA 4, HBD 2, PSA 66.21, QED 0.38
Compound (SMILES): NC(=S)N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: VLULIDRCXSGYBE-KEBDBYFISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.41, ALogP 2.91, HBA 3, HBD 3, PSA 75.43, QED 0.38
Compound (SMILES): Nc1nnc(CC(=O)N/N=C\c2cc([N+](=O)[O-])ccc2O)s1
InChIKey: OCRDEAMLLVDZKT-ACAGNQJTSA-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 322.31, ALogP 0.43, HBA 9, HBD 3, PSA 156.63, QED 0.41