lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccnc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: PVSFTAKJIOLKFC-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 354.45, ALogP 4.48, HBA 5, HBD 1, PSA 71.78, QED 0.81
Compound (SMILES): C(=N/n1cnnc1)\c1cccc2ccccc12
InChIKey: QYIONCSOLVIVGC-LZYBPNLTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 222.25, ALogP 2.31, HBA 4, HBD 0, PSA 43.07, QED 0.62
Compound (SMILES): Clc1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: SZFUMFNPTAQHAI-BJMVGYQFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 92780 nM (pChEMBL 4.03000020980835)
Descriptors: MW 222.64, ALogP 1.3, HBA 5, HBD 2, PSA 78.85, QED 0.61
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC
InChIKey: HNEKRFVNZRSTDT-FHWCKMEISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.3, ALogP 2.75, HBA 5, HBD 2, PSA 89.02, QED 0.37
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccs2)S(C)(=O)=O)cc1Cl
InChIKey: QREJKRXMNKIDDY-RQZCQDPDSA-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 385.9, ALogP 2.63, HBA 5, HBD 1, PSA 78.84, QED 0.61
Compound (SMILES): CCOC(=O)N/N=C/c1ccccc1F
InChIKey: QSHDZGYYJHDJAA-KPKJPENVSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.21, ALogP 1.91, HBA 3, HBD 1, PSA 50.69, QED 0.61
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cc(C)on2)cc1
InChIKey: MPZIJYCBGIQUAU-VXBLSONLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.28, ALogP 3.29, HBA 5, HBD 1, PSA 67.85, QED 0.67
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/OC(=O)c2ccc(Cl)cc2)c1Cl
InChIKey: CXFHMKGETYGQQE-KPSZGOFPSA-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 366.13, ALogP 3.94, HBA 5, HBD 0, PSA 56.48, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1
InChIKey: QJHMJRKGSKEGSU-WPWMEQJKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.58, ALogP 2.73, HBA 6, HBD 3, PSA 145.24, QED 0.26
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)C2CC2)cc1
InChIKey: XCNMXJZABUANNY-LPYMAVHISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.41, ALogP 3.2, HBA 4, HBD 2, PSA 79.79, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: QMIVUAJSUATUGM-GYHWCHFESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.51, ALogP 3.79, HBA 7, HBD 1, PSA 89.46, QED 0.73
Compound (SMILES): CCOc1cc(/C=N\O)cc(Cl)c1OCC
InChIKey: SIJIYDWEUKZGFL-QPEQYQDCSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 243.69, ALogP 2.95, HBA 4, HBD 1, PSA 51.05, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: RBNLUDGIPPYJIO-BUVRLJJBSA-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 373.41, ALogP 3.8, HBA 4, HBD 3, PSA 90.79, QED 0.47
Compound (SMILES): COC(=O)c1cc(/N=C/c2c(O)oc3ccccc3c2=O)cc(C(=O)OC)c1
InChIKey: WGQBAJJNJVMPIJ-UFFVCSGVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.34, ALogP 2.82, HBA 8, HBD 1, PSA 115.4, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: BNVNCPBKNPUJEK-XQNSMLJCSA-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 458.54, ALogP 2.32, HBA 8, HBD 0, PSA 112.25, QED 0.37
Compound (SMILES): O=C/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1
InChIKey: IWUYMSRTEKNUKS-KGENOOAVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.27, ALogP 3.56, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C=CCO/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: HZWMFFXLNDVJDJ-MDWZMJQESA-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.27, ALogP 1.75, HBA 4, HBD 0, PSA 55.73, QED 0.24
Compound (SMILES): CCO/C(O)=C\C1=Nc2cc(C)c(C)cc2NC(=O)C1
InChIKey: HEHDSOQUELODQJ-NVNXTCNLSA-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 274.32, ALogP 3.15, HBA 4, HBD 2, PSA 70.92, QED 0.83
Compound (SMILES): COc1ccc(/C=N/Nc2cc(C)nc(N3CCOCC3)n2)c(OC)c1
InChIKey: BTLJACXLEVCCLT-XDHOZWIPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 357.41, ALogP 2.08, HBA 8, HBD 1, PSA 81.1, QED 0.63
Compound (SMILES): Cc1cc(C)cc(CSCC(=O)N/N=C/c2ccc(OCC(=O)NCc3ccco3)cc2)c1
InChIKey: ICLMNXASFXXTEO-UVHMKAGCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 2, PSA 92.93, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1
InChIKey: QLOCDERYYYXEIM-MZJWZYIUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.38, ALogP 4.52, HBA 6, HBD 2, PSA 97.61, QED 0.38
Compound (SMILES): CC(/C=N/NC(=O)Cc1cccs1)=C\c1ccccc1
InChIKey: VBLPQSQNLKNCHD-MIBYRVNNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 284.38, ALogP 3.5, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): Cc1c(/N=C2\SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChIKey: URUJKTHVCBGXKN-QPLCGJKRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 488.57, ALogP 3.05, HBA 9, HBD 0, PSA 86.53, QED 0.44
Compound (SMILES): Oc1ccc(N=Nc2cccc(C(F)(F)F)c2)cc1/C=N/c1ccc(N2CCOCC2)cc1
InChIKey: RVWZUAKCKANCTF-QHTRWFCJSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.45, ALogP 6.41, HBA 6, HBD 1, PSA 69.78, QED 0.36
Compound (SMILES): CC/C(=N\Cc1ccco1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: QBPOBXVJXJTFPH-FSJBWODESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 420.42, ALogP 5.2, HBA 7, HBD 1, PSA 76.44, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccccn1
InChIKey: WQSAYGRDJIQWIX-UDWIEESQSA-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 351.39, ALogP 3.13, HBA 6, HBD 1, PSA 80.65, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)O/N=C\c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIKey: GRLXBOLSGWTWCM-MOSHPQCFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.38, ALogP 2.93, HBA 7, HBD 0, PSA 94.27, QED 0.35
Compound (SMILES): O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cccnc1
InChIKey: ORUGZXLBFQYAAD-DJKKODMXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.75, ALogP 1.62, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\c1c(C)n[nH]c1C
InChIKey: ZMQKOKXHQLSXKB-FRKBGCJLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 1, PSA 64.59, QED 0.62
Compound (SMILES): CC[C@H](C)NC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: FBQNNUOMCKWSHK-ZDUSSCGKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.54, ALogP 4.13, HBA 5, HBD 3, PSA 91.91, QED 0.4
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: KGGHGSVSHTYJMV-MHWRWJLKSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 14034 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.29, ALogP 3.16, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): COc1cccc(C2/C(=C(\O)OCc3ccccc3)C(C)=Nc3ncnn32)c1OC
InChIKey: JFZWBTWBSSDBMW-DYTRJAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.44, ALogP 3.98, HBA 8, HBD 1, PSA 90.99, QED 0.62
Compound (SMILES): CCCCCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIKey: NPMUVQSLTXRFKY-CXUHLZMHSA-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 343.22, ALogP 3.19, HBA 4, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCCCCCNC=C1C(=O)CC(C)(C)CC1=O
InChIKey: UEEGWJQSUQPRLV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.37, ALogP 3, HBA 3, HBD 1, PSA 46.17, QED 0.45
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C
InChIKey: HGNCCFWWBKGFFI-OBGWFSINSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.43, ALogP 3.35, HBA 6, HBD 1, PSA 76.71, QED 0.84
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1
InChIKey: FRODHSDZOAQUQX-VCHYOVAHSA-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 330.39, ALogP 2.13, HBA 5, HBD 2, PSA 88.6, QED 0.6
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1-n1cccc1)C1CC1
InChIKey: YXEVSBWBJAPPMZ-SFQUDFHCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.33, ALogP 2.99, HBA 3, HBD 1, PSA 46.39, QED 0.67
Compound (SMILES): Clc1ccc(/C=N/Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: YTRXJJNZMUWIRD-BLLMUTORSA-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 272.7, ALogP 2.4, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): COc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: BCOJDBYFYBZOBP-MHWRWJLKSA-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 256.3, ALogP 2.36, HBA 4, HBD 0, PSA 43.59, QED 0.79
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccco1)CCCC3
InChIKey: YIVYLASFBGVWOV-CAOOACKPSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 299.36, ALogP 2.81, HBA 6, HBD 0, PSA 60.39, QED 0.68
Compound (SMILES): CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O
InChIKey: OSYHJZZOECHPER-WQRHYEAKSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.36, ALogP 3.65, HBA 5, HBD 1, PSA 72.03, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)O/N=C2\CCCc3ccccc32)c1
InChIKey: BBZNBHCMNOAMGH-HTXNQAPBSA-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 279.34, ALogP 3.89, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C
InChIKey: BMQRXEZFOWNNLP-QGMBQPNBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4388 nM (pChEMBL 5.360000133514404)
Descriptors: MW 374.35, ALogP 2.19, HBA 7, HBD 3, PSA 146.92, QED 0.31
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CC(=O)NCc1cccnc1
InChIKey: GIOPTZGBCHQUJM-UDWIEESQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 1.25, HBA 5, HBD 2, PSA 92.68, QED 0.45
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccs1
InChIKey: XKGSGAYAKRLQFS-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.4, ALogP 1.97, HBA 6, HBD 1, PSA 82.08, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3c(c2)OCCO3)c1
InChIKey: ANWHFOMRVRAHSU-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.27, ALogP 2.82, HBA 6, HBD 1, PSA 94.19, QED 0.53
Compound (SMILES): CN(C)c1ccc(/C=N/N(Cc2ccccc2)c2ccccc2)cc1
InChIKey: HVKUFCBOLBFQJG-HAVVHWLPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.45, ALogP 4.79, HBA 3, HBD 0, PSA 18.84, QED 0.48
Compound (SMILES): O=C1N=C(N/N=C/c2ccc3ncccc3c2)SC1Cc1ccc(SC(F)F)cc1
InChIKey: NBFZUUASNXTXDF-BRJLIKDPSA-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 442.52, ALogP 4.71, HBA 6, HBD 1, PSA 66.71, QED 0.34
Compound (SMILES): COc1ccccc1-c1ccc(/C=N/O)o1
InChIKey: UHXZYLPOMAITGU-MDWZMJQESA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 217.22, ALogP 2.76, HBA 4, HBD 1, PSA 54.96, QED 0.49
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1O
InChIKey: HJNMZZVSWXAPDW-ZDLGFXPLSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13060 nM (pChEMBL 4.883999824523926)
Descriptors: MW 339.36, ALogP 1.69, HBA 7, HBD 2, PSA 101.63, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)n2-c2ccccc2)cc1
InChIKey: LQXNGRBMAIVQEG-UXHLAJHPSA-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 521.65, ALogP 5.29, HBA 8, HBD 1, PSA 89.99, QED 0.17
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1/N=C/c1ccc(O)c(OC)c1
InChIKey: AYDHTSYTLFUMCN-KXYWVBGFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.46, ALogP 2.83, HBA 7, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: XBXMENBASFKXCA-OEAKJJBVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.94, ALogP 3.31, HBA 7, HBD 1, PSA 97.02, QED 0.59
Compound (SMILES): CCCCCCCCC(=O)N/N=C/c1cccc(Br)c1
InChIKey: LVSFKDOERWKLHD-QGOAFFKASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 339.28, ALogP 4.65, HBA 2, HBD 1, PSA 41.46, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2
InChIKey: ODJSQFFFYMTPSX-UDWIEESQSA-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 297.4, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2ccc(-c3ccc(C)c(Cl)c3)o2)s1
InChIKey: QMPRPPMKSBBTOV-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.92, ALogP 4.31, HBA 7, HBD 1, PSA 80.38, QED 0.37
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1CNc1ccccc1
InChIKey: AXVNVDRVIWKXAX-WKULSOCRSA-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 509.53, ALogP 3.19, HBA 11, HBD 3, PSA 158.37, QED 0.19
Compound (SMILES): CN(c1ccccc1)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1
InChIKey: WGDJQJACRVASFG-OQOJFCMRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.62, ALogP 4.44, HBA 7, HBD 0, PSA 79.24, QED 0.39
Compound (SMILES): C/C(O)=C1/C(=O)N(C)C(=S)N(c2ccccc2)C1=O
InChIKey: KIHRGQIDPVHCKF-CSKARUKUSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.32, ALogP 1.61, HBA 4, HBD 1, PSA 60.85, QED 0.37
Compound (SMILES): C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccco1
InChIKey: YNJKGNQGQJHYDD-QGOAFFKASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 303.79, ALogP 3.48, HBA 4, HBD 0, PSA 31.98, QED 0.81
Compound (SMILES): C/C(=N\NC(=S)NCCc1ccccc1)c1cccs1
InChIKey: QGDUBGYCVIHWJG-SFQUDFHCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.46, ALogP 3.18, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)C1COc2ccccc2O1
InChIKey: PFQKZUJMDVQXRX-MHCTUJFUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.37, ALogP 2.76, HBA 6, HBD 1, PSA 78.38, QED 0.66
Compound (SMILES): CSc1cc(/C=N/O)c(SC)s1
InChIKey: XEKZXEDRWZTAEU-XBXARRHUSA-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 219.36, ALogP 3, HBA 5, HBD 1, PSA 32.59, QED 0.37
Compound (SMILES): C/C(CCC(=O)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BKRPHSYZQDBACK-GHXNOFRVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.24, ALogP 2.16, HBA 7, HBD 2, PSA 147.97, QED 0.44
Compound (SMILES): O=C(CC(=O)Nc1cccc(Cl)c1)N/N=C\c1ccccc1
InChIKey: CEUGNDBZLWGECS-WQRHYEAKSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  6247 nM (pChEMBL 5.203999996185303)
Descriptors: MW 315.76, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CC(=O)c1ccc(/N=C2\SCCCN2C(=O)C2CCCCC2)cc1
InChIKey: BGIHSGXPJFMBDF-VXPUYCOJSA-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 344.48, ALogP 4.42, HBA 4, HBD 0, PSA 49.74, QED 0.76
Compound (SMILES): COc1ccc(CC/C(=N\O)C2(O)CCCCC2)cc1
InChIKey: JTPOSKNTTAKMEN-BMRADRMJSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 277.36, ALogP 3.15, HBA 4, HBD 2, PSA 62.05, QED 0.49
Compound (SMILES): COc1ccc(CSCC(=O)N/N=C/c2ccc(OCC(=O)N3CCCCC3)cc2)cc1
InChIKey: LHZWZXSVKOTJPW-MFKUBSTISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.58, ALogP 3.47, HBA 6, HBD 1, PSA 80.23, QED 0.44
Compound (SMILES): CCN1C(=O)CC(C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2
InChIKey: JLXARJZNFFGUJA-BSYVCWPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 415.45, ALogP 3.53, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccccc1O
InChIKey: ZNWKPASUJMUIJZ-BUVRLJJBSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 397.48, ALogP 2.24, HBA 9, HBD 2, PSA 99, QED 0.59
Compound (SMILES): CC(/C=N/N1CCN(c2ccccc2)CC1)=C\c1ccccc1
InChIKey: ZPQXCOCXZPFXBJ-QZIGRMKYSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 305.43, ALogP 3.9, HBA 3, HBD 0, PSA 18.84, QED 0.8
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIKey: HTWSFNKBFGMYRT-LGJNPRDNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 428.42, ALogP 4.17, HBA 6, HBD 1, PSA 77.74, QED 0.38
Compound (SMILES): CN1C(=O)CS/C1=N\C12CC3CC(CC(C3)C1)C2
InChIKey: LTAZELVXQRKVBB-SQFISAMPSA-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 264.39, ALogP 2.52, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCOc1ccc2ccccc2c1/C=N/NC(=O)CNC(=O)Cc1ccccc1
InChIKey: NWHDOHWKAHBSFC-MFKUBSTISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.46, ALogP 3.05, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cccc(N/N=C/c2cccc3ccccc23)c1
InChIKey: SIXFLWKFRHHCFT-LDADJPATSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 4.19, HBA 4, HBD 1, PSA 67.53, QED 0.44
Compound (SMILES): O=C(CO)N/N=C/c1ccccc1F
InChIKey: KQOXYPPLPOMDNK-VZUCSPMQSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 196.18, ALogP 0.27, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: VWXKTDNUMNEURA-NDENLUEZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.34, ALogP 2.76, HBA 7, HBD 0, PSA 94.27, QED 0.35
Compound (SMILES): CCOc1cc(/C=N/n2cnnc2)ccc1OS(=O)(=O)c1ccccc1
InChIKey: VPCDFJXYMFHEFS-RGVLZGJSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.41, ALogP 2.33, HBA 8, HBD 0, PSA 95.67, QED 0.47
Compound (SMILES): Cc1ccsc1/C=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIKey: AIXWIJFUIZOXMI-WOJGMQOQSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 311.41, ALogP 3.6, HBA 5, HBD 0, PSA 39.29, QED 0.68
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)Cc1cccc2ccccc12
InChIKey: ABPKXRVOOLUBLZ-BUVRLJJBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.42, ALogP 3.3, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Br)cc1
InChIKey: NUKBIQFQZZBDSU-VGOFMYFVSA-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 293.12, ALogP 2.81, HBA 3, HBD 1, PSA 54.6, QED 0.7
Compound (SMILES): Cn1c(=O)n(C)c2cc(/C=N/n3cnnc3)ccc21
InChIKey: DXHWKFUITKTHPA-GIDUJCDVSA-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 256.27, ALogP 0.35, HBA 7, HBD 0, PSA 70, QED 0.62
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)CCSc2ccccc2)n(C)c1C
InChIKey: OZTUXCLXLFZABS-ZCXUNETKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.49, ALogP 3.18, HBA 6, HBD 0, PSA 60.66, QED 0.58
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1sc(N2CCCCC2)nc1-c1cccs1
InChIKey: XNIKSQURXMXVDI-KGENOOAVSA-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 421.66, ALogP 4.8, HBA 6, HBD 1, PSA 43.76, QED 0.3
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: YDZRZSALGDUKHO-UVHMKAGCSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.33, ALogP 4.05, HBA 4, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)CC(=O)NC2CCCCC2)cc1
InChIKey: PFCJHUPJDNGGLJ-XSFVSMFZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.43, ALogP 2.54, HBA 4, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2/C=N/n2cnnc2)cc1
InChIKey: APYJUFJUBHSUDN-AWQFTUOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.29, ALogP 3.03, HBA 6, HBD 1, PSA 89.24, QED 0.64
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N(CCOC)CCOC
InChIKey: MMTGUOIGHPHSLO-PXLXIMEGSA-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 391.39, ALogP 2.59, HBA 6, HBD 1, PSA 72.39, QED 0.3