lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O
InChIKey: ULYSKSKJXOTZMX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.55, ALogP -0.2, HBA 7, HBD 0, PSA 93.25, QED 0.48
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4ccccc4OC)CC3)c(=O)c2cc1OCC
InChIKey: QFUVYEMQQPXUBL-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.56, ALogP 2.23, HBA 8, HBD 1, PSA 106.1, QED 0.48
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1
InChIKey: WILIVLNMUBRNBN-VAWYXSNFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.43, ALogP 2.4, HBA 6, HBD 1, PSA 89.9, QED 0.61
Compound (SMILES): Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccncc1
InChIKey: WVCHORFVYYDMIA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.31, ALogP 1.24, HBA 5, HBD 2, PSA 93.09, QED 0.64
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccsc2)CC(=O)N1
InChIKey: DEUNITGWHVVPNT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 1.99, HBA 6, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): Nc1nc(-c2ccco2)nn1C(=O)CCc1ccccc1
InChIKey: WGXHRMPAGZUAKK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.39, HBA 6, HBD 1, PSA 86.94, QED 0.79
Compound (SMILES): CSc1nc(-c2ccccc2)c(C#N)c(=O)n1C
InChIKey: PFPMIKYWOXSUFN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 257.32, ALogP 2.04, HBA 5, HBD 0, PSA 58.68, QED 0.61
Compound (SMILES): O=C(O)CSCc1nc2ccccc2s1
InChIKey: AVOKVWUHYIHZBD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.32, ALogP 2.61, HBA 4, HBD 1, PSA 50.19, QED 0.89
Compound (SMILES): CCOC(=O)c1cc(OC(=O)c2ccc(OC)c(OC)c2)n(-c2ccccc2)n1
InChIKey: YMGILTLQBQYZTF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.4, ALogP 3.29, HBA 8, HBD 0, PSA 88.88, QED 0.57
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)c1C.Cl
InChIKey: QPVGYPNSOBACPN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.57, ALogP 3.74, HBA 5, HBD 2, PSA 93.09, QED 0.52
Compound (SMILES): CCCOc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: HLLISCVDCWRUHT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.62
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(Cl)s1)c1nc2cc3c(cc2s1)OCO3
InChIKey: HCZSWXBLURNFKE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22885 nM (pChEMBL 4.639999866485596)
Descriptors: MW 423.95, ALogP 4.34, HBA 7, HBD 0, PSA 54.9, QED 0.59
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCc2ccccc2F)c1C
InChIKey: JBCQAORKQPODRW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.31, ALogP 3.33, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): Cc1nnc(SCc2nc(O)c3c(C)c(C(=O)O)sc3n2)s1
InChIKey: GQHFCKXDLYOJOE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.44, ALogP 2.86, HBA 9, HBD 2, PSA 109.09, QED 0.69
Compound (SMILES): CCSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O
InChIKey: HWAJLYPZGMFAGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.47, ALogP 4.28, HBA 5, HBD 0, PSA 34.89, QED 0.36
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)c(CSc3ccccc3)n(C)c2cc1Br
InChIKey: DYDZJJIFDLQOAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.45, ALogP 4.63, HBA 5, HBD 0, PSA 37.71, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: MEDJXWJEBKZNBC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.39, ALogP 3.43, HBA 4, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): CC1(C)CC2CC(C)(CN2Cc2c(O)ccc3ccccc23)C1
InChIKey: ZKFWBQZWZFPJSL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.45, ALogP 4.95, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccc2nc(SCc3ccccc3Cl)sc2c1
InChIKey: KLODEQXVTMWOOZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.83, ALogP 5.15, HBA 5, HBD 0, PSA 56.03, QED 0.38
Compound (SMILES): CCSc1nnc(NC(=O)c2ccco2)s1
InChIKey: AGCCRSLOGNGKQT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 2.5, HBA 6, HBD 1, PSA 68.02, QED 0.67
Compound (SMILES): O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sc3ccccc3n12
InChIKey: JOXOOTKMEMJWMA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.64, ALogP 5.57, HBA 9, HBD 0, PSA 65.08, QED 0.29
Compound (SMILES): O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: JNVKKKTVQZDKLO-UHFFFAOYSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.92, ALogP 2.31, HBA 6, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): CC(C)c1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: RRFXYIUIISLJLJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.52, ALogP 3.12, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): O=C(NCc1ccccn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: KBVRBQXPCGAPSV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 373.84, ALogP 4.88, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccccc1F
InChIKey: XLWXOSLOBRAEOJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.36, ALogP 4.07, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): COc1ccc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(OC)c1
InChIKey: PTNNZVXQWGIVTC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.55, ALogP 5.43, HBA 3, HBD 2, PSA 42.85, QED 0.3
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc(OC)c1OC
InChIKey: WLIZTJCHGLGJGF-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 461.5, ALogP 3.37, HBA 8, HBD 2, PSA 128.99, QED 0.52
Compound (SMILES): Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1
InChIKey: GEQWBCPSXJTWRI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 244.69, ALogP 2.66, HBA 4, HBD 1, PSA 56.73, QED 0.67
Compound (SMILES): Cc1cc(C(=O)N(C)C2CCCCC2)no1
InChIKey: LVFOAWVOZPHELK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-Based Assay for Agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Purchased Analogues. (Class of assay: confirmatory) [Related pubchem assays: 373, 439 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.29, ALogP 2.39, HBA 3, HBD 0, PSA 46.34, QED 0.77
Compound (SMILES): FC(F)(F)C1=CC(c2ccccc2)=NCCN1
InChIKey: MTGUYKMVEUMQQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.23, ALogP 2.53, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)no2)cc1
InChIKey: YIQABFVYNGOELP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.2, ALogP 2.05, HBA 4, HBD 1, PSA 72.56, QED 0.85
Compound (SMILES): CC(C)c1ccc(C(=O)CC2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)cc1
InChIKey: PRZDUIGANZETJU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 447.96, ALogP 5.51, HBA 3, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): COc1ccccc1-c1noc(-c2cccs2)n1
InChIKey: SVYWWEZMFNQJRZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.3, ALogP 3.47, HBA 5, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccco1
InChIKey: CZOHGESVLJJDSL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 246.22, ALogP 1.06, HBA 4, HBD 3, PSA 91.57, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cccs2)cc1
InChIKey: NGHLNPLQVZRRAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.32, ALogP 2.13, HBA 3, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): COC(=O)c1ccc(C2CC(=O)Nc3cc(OC)c(OC)c(OC)c32)cc1
InChIKey: UWNZPTUIJSXBCF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.39, ALogP 2.97, HBA 6, HBD 1, PSA 83.09, QED 0.81
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccco1
InChIKey: JOVAKOZHXZRFSO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.43, ALogP 3.05, HBA 4, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): COCC(C)n1c(SCc2ccc(C(=O)OC)cc2)nc2ccccc2c1=O
InChIKey: GFSKEQVCUOZWFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.48, ALogP 3.68, HBA 7, HBD 0, PSA 70.42, QED 0.34
Compound (SMILES): Cc1ccc(C)c(Oc2cc(NC(=O)CCCn3nc(C)c([N+](=O)[O-])c3C)cc([N+](=O)[O-])c2)c1
InChIKey: ALOBBIRGYDZNEJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.48, ALogP 5.14, HBA 8, HBD 1, PSA 142.43, QED 0.34
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)C3CC3)c(C)cc2c1
InChIKey: JZOUEJWRIHJPQQ-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 313.4, ALogP 2.88, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): O=C(c1cc2ccc3cccnc3c2[nH]1)N1CCCCC1
InChIKey: SRZBVSARZNUZTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 3.34, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: TVZGACDUOSZQKY-GFCCVEGCSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 440.42, ALogP 0.24, HBA 10, HBD 6, PSA 219.33, QED 0.26
Compound (SMILES): O=C(CSc1ccncc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VOPCTCXGKDXNCV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.51, ALogP 3.07, HBA 7, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)NCCCCC1=CC2=CC(=O)C(C)(OC(=O)c3ccco3)C(=O)C2=CO1
InChIKey: MPGNLKHMXPQHMC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.48, ALogP 3.77, HBA 8, HBD 1, PSA 121.14, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(C2CCCCC2)cc1)N1CCCC1
InChIKey: BQIGKWKYDZLPGR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.43, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COc1ccc(C(=O)Cc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1
InChIKey: IIOYZWSVWCGXCZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.32, ALogP 3.05, HBA 6, HBD 0, PSA 87.9, QED 0.44
Compound (SMILES): O=S(=O)(NCCc1csc(-c2cccnc2)n1)c1cccs1
InChIKey: GQSMXUUSUPQFLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.48, ALogP 2.79, HBA 6, HBD 1, PSA 71.95, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)OC2CCCCC2)nc2ccccc2c1=O
InChIKey: OEOSFQTZMPOJNI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.45, ALogP 3.38, HBA 6, HBD 0, PSA 61.19, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(O)c(CN(Cc2c(O)ccc3ccccc23)C2CCCCC2)c1
InChIKey: DCXFQOGCYSVVMB-UHFFFAOYSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.59, ALogP 6.88, HBA 3, HBD 2, PSA 43.7, QED 0.48
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)O)ccc21
InChIKey: HKCYYHQXRCUSRQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 225.25, ALogP 3.03, HBA 2, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): Cc1cc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1OCC(N)=O
InChIKey: AUMPUFMQPUTRJU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.91, ALogP 2.16, HBA 5, HBD 1, PSA 92.94, QED 0.74
Compound (SMILES): CCCCC1(C)OC(=O)C(=Cc2ccc(N(CC)CC)cc2)C(=O)O1
InChIKey: NKGVPGLJZPNUGY-VKAVYKQESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 345.44, ALogP 3.92, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): CCN(CC)CCCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(C)nn12
InChIKey: AALPWUGBAOXTOC-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 426.53, ALogP 1.66, HBA 8, HBD 3, PSA 116.55, QED 0.32
Compound (SMILES): CCOC(=O)C(CCCCOc1ccc([N+](=O)[O-])cc1)C(=O)OCC
InChIKey: AYBNPPBJLWEEST-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.37, ALogP 2.89, HBA 7, HBD 0, PSA 104.97, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3nc2O)OCCO4)CC2CCCO2)cc1
InChIKey: OBOJDHCVOMKVGH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.55, ALogP 3.39, HBA 7, HBD 1, PSA 98.19, QED 0.59
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)OCc1ccccc1F
InChIKey: DLGVMMATQDABHM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.29, ALogP 3.14, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCOc1cccc(CNCCO)c1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: SFDMHSBRCJJZQW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 370.28, ALogP 4.05, HBA 4, HBD 2, PSA 50.72, QED 0.65
Compound (SMILES): O=C(CCCn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O)NCc1ccco1
InChIKey: GMYAPKJSWDDSOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.99, ALogP 4.71, HBA 7, HBD 1, PSA 94.2, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1)c1ccc([N+](=O)[O-])o1
InChIKey: MNZDGLZDMWQREH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.87, ALogP 4.06, HBA 6, HBD 1, PSA 108.93, QED 0.46
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)cc2)nc(C)c1C(C)=O
InChIKey: QDGUFSIFORBCAE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.75, ALogP 3.27, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): Cc1ccc(CSc2ncnn2Cc2ccc(C)cc2)cc1
InChIKey: ZFMMVAAIAQZPNN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.44, ALogP 4.24, HBA 4, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): COCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: ZHHIDFSBDOGPHX-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 496.63, ALogP 2.72, HBA 8, HBD 1, PSA 85.69, QED 0.25
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Sc1nc3ccccc3[nH]1)n2CCc1ccccc1
InChIKey: HNNHWHCIMUYMMU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.48, ALogP 2.69, HBA 7, HBD 2, PSA 101.36, QED 0.46
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3ncc(C(=O)NCC4CCCO4)c(O)c3c2)cc1
InChIKey: INIOSSWKOUNUQX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.54, ALogP 3.21, HBA 6, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): Cc1ccccc1-c1cncnc1NC1CCNCC1
InChIKey: XHPYBOJRMMYRRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.36, ALogP 2.62, HBA 4, HBD 2, PSA 49.84, QED 0.9
Compound (SMILES): C[C@@H](C(=O)NCc1cccc2ccccc12)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: HXTPSXVZIQCSHA-DYJZCLCKSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 506.65, ALogP 6.79, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: SUTVBHQYFYVSNZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: BKWVJTHNCPVODI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 4.98, HBA 4, HBD 2, PSA 80.57, QED 0.59
Compound (SMILES): COc1cc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)o2)cc(OC)c1OC
InChIKey: ZFQMUXIJSLCHIH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.58, ALogP 4.68, HBA 8, HBD 0, PSA 86.92, QED 0.42
Compound (SMILES): CCCCOc1ccc(Nc2cc(Cl)ccc2C(=O)O)cn1
InChIKey: VJFNMPCCIPJOHB-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  59780 nM (pChEMBL 4.2230000495910645)
Descriptors: MW 320.78, ALogP 4.36, HBA 4, HBD 2, PSA 71.45, QED 0.74
Compound (SMILES): S=C(NCc1ccccc1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AXOHIEYMEXOWCO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.44, ALogP 4.97, HBA 2, HBD 2, PSA 33.29, QED 0.65
Compound (SMILES): Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C
InChIKey: BRZANEXCSZCZCI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.34, ALogP 2.13, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCC(c2ccccc2)C1
InChIKey: PSROFMGWQCADKS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 269.32, ALogP 3.46, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): c1cc2[nH]c(C3CC3)nc2c2nsnc12
InChIKey: HPVRNIFVVWTXTQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.27, ALogP 2.45, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): COc1cc(F)ccc1S(=O)(=O)n1c(C)nc2ccccc21
InChIKey: CGOHFSPRPJJTPY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 2.73, HBA 5, HBD 0, PSA 61.19, QED 0.74
Compound (SMILES): COc1ccc(C)cc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIKey: OSSZGMLFOPHKRG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.57, ALogP 4.16, HBA 7, HBD 1, PSA 85.17, QED 0.58
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)C(C)Cl)c1C
InChIKey: JVNGIXTYBDQIED-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.72, ALogP 2.62, HBA 3, HBD 1, PSA 59.16, QED 0.51
Compound (SMILES): CC(=O)c1c(OC(=O)c2ccccc2)c2ccccc2n1C
InChIKey: HUBDNFYBFGRRNU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.32, ALogP 3.6, HBA 4, HBD 0, PSA 48.3, QED 0.55
Compound (SMILES): Cc1ccc(NC(S)=NN(C)c2nc(C)cnc2C)cc1
InChIKey: KIDGNVVUPYJFSX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.42, ALogP 3.15, HBA 4, HBD 2, PSA 53.41, QED 0.4
Compound (SMILES): O=C(COc1cccc2cccnc12)N1CCc2ccccc2C1
InChIKey: ICRAHDSBKICLPE-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 318.38, ALogP 3.2, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1ccccc1
InChIKey: JIWYHHOEZMXBEV-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 254.33, ALogP 3.44, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(CNc3ccc(F)cc3)o2)sc(C)c1C
InChIKey: HCXYWPRKNSIGSU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase BAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92560
Assay: PUBCHEM_BIOASSAY: BAP1 Enzyme inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 436 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 29128 nM (pChEMBL 4.539999961853027)
Descriptors: MW 464.54, ALogP 4.41, HBA 9, HBD 2, PSA 106.35, QED 0.35
Compound (SMILES): O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: JYGLAHSAISAEAL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.38, ALogP 4.08, HBA 3, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(N3CCCC3)n3ncnc3n2)cc1
InChIKey: LXNXAIKGJOJVEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.35, ALogP 2.4, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): CCOC(=O)C(=Cc1ccc(-n2cncn2)cc1)C(=O)OCC
InChIKey: YTDXXHUOKUOWEB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 315.33, ALogP 1.78, HBA 7, HBD 0, PSA 83.31, QED 0.35
Compound (SMILES): c1ccc(-c2nc3c([nH]2)CCc2nonc2-3)cc1
InChIKey: BBXBIRVNMAFWMO-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.25, ALogP 2.23, HBA 4, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): COc1nc(OC)nc(N2CCC(NC(=O)C(Cc3ccc(C(C)C)cc3)NC(C)=O)CC2)n1
InChIKey: AXANBTWKMCEHNE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.57, ALogP 1.84, HBA 8, HBD 2, PSA 118.57, QED 0.57
Compound (SMILES): COc1ccccc1CN(Cc1cc2c(C)ccc(C)c2nc1O)Cc1nnnn1Cc1ccco1
InChIKey: AQFSGQXXMPZQGO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.56, ALogP 4.4, HBA 9, HBD 1, PSA 102.33, QED 0.33
Compound (SMILES): c1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIKey: KPSYTYUUIPYPQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  235.43 nM (pChEMBL 6.627999782562256)
Descriptors: MW 254.34, ALogP 1.8, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CCSc1nnc(NC(=O)COc2ccccc2[N+](=O)[O-])s1
InChIKey: QLPVVEJRFDEXBU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.39, ALogP 2.58, HBA 8, HBD 1, PSA 107.25, QED 0.36
Compound (SMILES): CC(C)CN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)C=C2C=C1c1ccc(C#N)cc1
InChIKey: IZFWIZPBWOUHJQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.56, ALogP 4.77, HBA 6, HBD 0, PSA 87.47, QED 0.42