lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CC1S/C(=N\N=C/c2ccccc2)N(c2ccc(O)cc2)C1=O
InChIKey: ZFXSHIOAVVLRMG-VTGDJEONSA-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 369.4, ALogP 2.71, HBA 6, HBD 2, PSA 102.56, QED 0.62
Compound (SMILES): O=C(CO/N=C/c1ccc(OC(F)F)cc1)N1CCc2ccccc21
InChIKey: WWKIBLZAKDSVIX-SRZZPIQSSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 346.33, ALogP 3.23, HBA 4, HBD 0, PSA 51.13, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(/c2ccc(F)cc2)N2CCCCC2)cc1
InChIKey: UAHAGJBAMIJEIH-VZCXRCSSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 360.45, ALogP 3.76, HBA 2, HBD 0, PSA 49.74, QED 0.62
Compound (SMILES): C/C(=N/OC(=O)c1ccc(Cl)cc1Cl)c1oc(C)nc1C
InChIKey: ZFLRCALUJAWAEU-LSCVHKIXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.17, ALogP 4.18, HBA 5, HBD 0, PSA 64.69, QED 0.48
Compound (SMILES): CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C
InChIKey: MMDPECUCZOLXHS-RQZCQDPDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.42, ALogP 4.22, HBA 5, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1
InChIKey: YLMACGWFMBYHMC-YBFXNURJSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 344.42, ALogP 3.85, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): CCCOc1ccc(/C=N/NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)cc1
InChIKey: PYLYPPNSOXKPDO-KEBDBYFISA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  49017 nM (pChEMBL 4.309999942779541)
Descriptors: MW 397.39, ALogP 2.99, HBA 8, HBD 1, PSA 124.79, QED 0.34
Compound (SMILES): COc1ccc(C2C(C#N)=C(/N=C/N3CCN(C)CC3)OC3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: YIVCFUICKOUOQK-LQKURTRISA-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 464.57, ALogP 3.47, HBA 7, HBD 0, PSA 87.39, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C)cc1
InChIKey: BKSJDIKBPLJBRB-HZHRSRAPSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 404.5, ALogP 4.43, HBA 5, HBD 1, PSA 76.35, QED 0.5
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2cccnc2)C1N(O)C(=O)Nc1ccccc1
InChIKey: GCWVHZJBZDBROL-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.52, ALogP 3.78, HBA 6, HBD 2, PSA 81.06, QED 0.35
Compound (SMILES): CC(/C=N/NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C\c1ccccc1
InChIKey: BFFMNAQDXVIGKS-MPBWTNTLSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.41, ALogP 0.64, HBA 8, HBD 1, PSA 103.28, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1/N=C/c1c(O)oc2ccccc2c1=O
InChIKey: QCOFVLQILHBBHI-DJKKODMXSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.74, ALogP 3.91, HBA 5, HBD 1, PSA 72.03, QED 0.74
Compound (SMILES): CCOC(=O)c1sc(/N=C/c2c(C)nn(-c3ccccc3)c2O)c(C#N)c1C
InChIKey: DHYZWZYVJBCMRR-SSDVNMTOSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.46, ALogP 4.06, HBA 8, HBD 1, PSA 100.5, QED 0.52
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: LRVCUKXJBKDYET-FBCYGCLPSA-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 309.33, ALogP 2.3, HBA 7, HBD 0, PSA 66.46, QED 0.7
Compound (SMILES): CC1=CC(C)[C@@H]2COC(c3ccc(O)cc3)[C@H]1C2C
InChIKey: UVEZFZYRAYSXIF-YEONBDNTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.36, ALogP 3.93, HBA 2, HBD 1, PSA 29.46, QED 0.77
Compound (SMILES): CCOc1ccc(S(=O)(=O)N/N=C2/CCCC(=O)C2)cc1
InChIKey: QCNQEDRZMJWGJS-PTNGSMBKSA-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 310.38, ALogP 1.86, HBA 5, HBD 1, PSA 84.83, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)CO/N=C/c2cc3c(cc2Br)OCO3)cc1OC
InChIKey: MZMGDYJQLLEEOP-AUEPDCJTSA-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 465.3, ALogP 2.9, HBA 7, HBD 1, PSA 87.61, QED 0.45
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N(Cc1ccccc1)Cc1ccccc1
InChIKey: CEXKVSIKJROTPA-CJLVFECKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.41, ALogP 3.65, HBA 4, HBD 0, PSA 57.21, QED 0.51
Compound (SMILES): N#C/C(=N/Nc1ccccc1F)C(=N)N1CCOCC1
InChIKey: AHGDOINZUDZQTR-VLAVLTJUSA-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 275.29, ALogP 1.43, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): O=C(O)c1cc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl
InChIKey: BDEJUAPCICSZHR-OBQYLLBLSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.74, ALogP 4.06, HBA 5, HBD 2, PSA 104.83, QED 0.47
Compound (SMILES): CC/C(=N/Nc1ccccc1)c1cnnc(-c2ccccc2)n1
InChIKey: HAFRYEPETBIRAO-JWGURIENSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.37, ALogP 3.76, HBA 5, HBD 1, PSA 63.06, QED 0.58
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)COc1cccc(C)c1
InChIKey: LRCTTYXIFOTKQR-PXLXIMEGSA-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 354.41, ALogP 2.6, HBA 5, HBD 2, PSA 92.68, QED 0.59
Compound (SMILES): CC/C(=N\NC(=O)C1CC1)c1cccc(Cl)c1
InChIKey: BQXNVGYNPWMHBK-NTCAYCPXSA-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 250.73, ALogP 2.98, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(C)N(C(=O)CO/N=C/c1cccc([N+](=O)[O-])c1)C(C)C
InChIKey: KYASOQDTZLBSHN-CXUHLZMHSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.35, ALogP 2.59, HBA 5, HBD 0, PSA 85.04, QED 0.44
Compound (SMILES): CC1CC(Nc2ccccc2)=CC(=O)O1
InChIKey: ZQAVEBPHFYSNMP-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 203.24, ALogP 2.32, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CN(/N=C/Cc1nnnn1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: CBSRWMZQNFNZDQ-LDADJPATSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.79, ALogP 2.98, HBA 6, HBD 0, PSA 59.2, QED 0.53
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc(/C=N/Nc3nncc(-c4ccccc4)n3)o2)c1
InChIKey: IJCKAWVUPHXLAP-BRJLIKDPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 409.37, ALogP 5.26, HBA 6, HBD 1, PSA 76.2, QED 0.36
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(/N=C/c2c(C(F)(F)F)n[nH]c2O)cc1
InChIKey: MIXDWXRVCBOIOC-REZTVBANSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.33, ALogP 2.13, HBA 5, HBD 2, PSA 98.65, QED 0.81
Compound (SMILES): Nc1nnnn1/N=C/c1ccc(Br)cc1
InChIKey: YREUANZVPWHWIH-VZUCSPMQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 267.09, ALogP 0.9, HBA 6, HBD 1, PSA 81.98, QED 0.82
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COc2ccc(F)cc2)cc1
InChIKey: JOEQLUGGNRQQEX-BHGWPJFGSA-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 466.43, ALogP 2.11, HBA 11, HBD 2, PSA 155.57, QED 0.28
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3)c2)c(C(=O)O)c1OC
InChIKey: MSISGEMYUKQSKD-AFUMVMLFSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.45, ALogP 3.42, HBA 6, HBD 3, PSA 126.32, QED 0.36
Compound (SMILES): COc1cc(/C(C)=N/N2CCOCC2)cc(OC)c1OC
InChIKey: QEXVEZPDRAGHBS-LFIBNONCSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.35, ALogP 1.77, HBA 6, HBD 0, PSA 52.52, QED 0.77
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1ccc(Br)s1
InChIKey: IYASHVQSDYCQAY-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.36, ALogP 2.78, HBA 5, HBD 1, PSA 47.94, QED 0.58
Compound (SMILES): Cc1cc(C(=O)N/N=C2\CCCC(=O)C2)c2ccccc2n1
InChIKey: DEGBJABCHHOFLJ-XDHOZWIPSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 295.34, ALogP 2.77, HBA 4, HBD 1, PSA 71.42, QED 0.87
Compound (SMILES): CC(=O)n1cc(/C=N/NC(=O)c2ccccc2Cl)c2ccccc21
InChIKey: XAKDKOUIHWMRHM-KEBDBYFISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.78, ALogP 3.72, HBA 4, HBD 1, PSA 63.46, QED 0.58
Compound (SMILES): Cc1c(/C=N/CCOCc2ccccc2)cnn1C
InChIKey: DFYSHCIMXHZIKC-MHWRWJLKSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.34, ALogP 2.36, HBA 4, HBD 0, PSA 39.41, QED 0.59
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1ccccc1
InChIKey: ZLOIEMQAPBJQAA-CRUFNBOHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.47, ALogP 5.18, HBA 3, HBD 1, PSA 48.46, QED 0.65
Compound (SMILES): O=S(=O)(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1
InChIKey: AUPBGTHXQXUXTF-ZBJSNUHESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.31, ALogP 3.84, HBA 3, HBD 0, PSA 62.1, QED 0.73
Compound (SMILES): CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)=C(O)C1
InChIKey: AIGIWPBOCBYIKY-DHRITJCHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.38, ALogP 5.51, HBA 4, HBD 2, PSA 82, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1
InChIKey: PMFRJFCVYBECRF-HZHRSRAPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 434.46, ALogP 2.67, HBA 10, HBD 2, PSA 130.7, QED 0.31
Compound (SMILES): Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: WKNMTRBCTAPVRC-ISURTVLTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.48, ALogP 3.08, HBA 7, HBD 0, PSA 71.96, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=N/OC(=O)Nc2ccccc2Cl)cc1
InChIKey: CPNNFPSKAHNRQJ-WOJGMQOQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.78, ALogP 3.99, HBA 4, HBD 1, PSA 53.93, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNc2nnc(O)nc2O)cc1OC
InChIKey: ASFMLMVKOFTICN-OMCISZLKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.32, ALogP -0.14, HBA 10, HBD 4, PSA 151.08, QED 0.4
Compound (SMILES): CN(C)c1ccc(/C=N/CCC2(O)CCOC(C)(C)C2)cc1
InChIKey: QPHSRJBKKPFDLL-CPNJWEJPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 304.43, ALogP 2.88, HBA 4, HBD 1, PSA 45.06, QED 0.85
Compound (SMILES): Cc1nn(C)c(C)c1/C=N/NC(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIKey: FCNJFWZPYOYKJX-VXLYETTFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.83, ALogP 3, HBA 5, HBD 1, PSA 68.51, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)Cc1ccccc1Cl)c1cccnc1
InChIKey: UUPMAQAITXJFLN-WOJGMQOQSA-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 287.75, ALogP 2.82, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): Cc1ccc(Oc2ncccc2/C=N/OCc2ccc(Cl)cc2Cl)cc1
InChIKey: SXGGDNPWDSAJCZ-WYMPLXKRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.27, ALogP 6.04, HBA 4, HBD 0, PSA 43.71, QED 0.38
Compound (SMILES): O=C(O)CNC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(c2ccccc2)C1
InChIKey: OBIJBBPTDPKURF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.49, ALogP 2.71, HBA 6, HBD 2, PSA 120.85, QED 0.44
Compound (SMILES): CSc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: AHFXXRQZMQWHST-PXLXIMEGSA-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 382.53, ALogP 2.68, HBA 5, HBD 1, PSA 47.94, QED 0.45
Compound (SMILES): O=C(C/C=N/OCc1ccc(Cl)cc1)c1cnc(-c2ccccc2)s1
InChIKey: OGRQXSHZAFVCFI-SSDVNMTOSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.86, ALogP 5.24, HBA 5, HBD 0, PSA 51.55, QED 0.32
Compound (SMILES): COc1cccc2s/c(=N/C(=O)CCS(=O)(=O)c3ccc(C)cc3)n(C)c12
InChIKey: UHNAOWZJXZHROU-FMQUCBEESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 404.51, ALogP 2.85, HBA 6, HBD 0, PSA 77.73, QED 0.66
Compound (SMILES): COC(=O)CCC/C=C1/SCC(NC(=O)c2ccccc2)/C1=N/O
InChIKey: CLTIGQMRSNRISD-DEKNBCERSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.42, ALogP 2.59, HBA 6, HBD 2, PSA 87.99, QED 0.36
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1F)c1ccc(C#N)cc1
InChIKey: DEXFHIKWAINLDS-YBFXNURJSA-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 281.29, ALogP 2.85, HBA 3, HBD 1, PSA 65.25, QED 0.69
Compound (SMILES): CC1=CC=CC2=N/C(=N\S(=O)(=O)c3ccc(F)cc3F)c3ccccc3CN12
InChIKey: LEWKKJWVCPZUDC-GFMRDNFCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.42, ALogP 3.79, HBA 3, HBD 0, PSA 62.1, QED 0.77
Compound (SMILES): CCCC12CN3CCN(CC(C3)/C1=N\NC(=O)c1ccc(F)cc1)C2
InChIKey: FHFMQFLGESZZDQ-HEHNFIMWSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.43, ALogP 1.96, HBA 4, HBD 1, PSA 47.94, QED 0.85
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2)c1C#N
InChIKey: PCWWLMZYWAUFMW-AWQFTUOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  83190 nM (pChEMBL 4.079999923706055)
Descriptors: MW 354.37, ALogP 1.64, HBA 7, HBD 2, PSA 116.83, QED 0.58
Compound (SMILES): COc1ccc(/C=N/N2CCN(C)CC2)c(OC)c1OC.Cl
InChIKey: UMRAMJYVOQZONA-YFMOEUEHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 293.37, ALogP 1.29, HBA 6, HBD 0, PSA 46.53, QED 0.77
Compound (SMILES): Cc1ccccc1SCC(=O)N/N=C/c1ccc(F)cc1
InChIKey: SOKIPCUMCDPLKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.37, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.52
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccccc2)n(C)c1C
InChIKey: AETXUPHTVOYZKS-NXVVXOECSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.37, ALogP 2.31, HBA 5, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): CC(C)(/C=N/NC(=O)CSCc1ccccc1Cl)CCC#N
InChIKey: ZHVYRZORCHSHKT-XDHOZWIPSA-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 337.88, ALogP 4.01, HBA 4, HBD 1, PSA 65.25, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O
InChIKey: MHAZQZQNQAMVMT-CXUHLZMHSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.35, ALogP 3.8, HBA 3, HBD 2, PSA 52.82, QED 0.45
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2Cl)cc1
InChIKey: SYABEILRJCUMSV-CIAFOILYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.88, ALogP 3.9, HBA 3, HBD 2, PSA 45.65, QED 0.34
Compound (SMILES): COc1ccc(/C=C/C(=O)NCC(=O)N/N=C/c2cccnc2)cc1
InChIKey: LQDIVMODDNYKGI-XZHCKZKCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 338.37, ALogP 1.37, HBA 5, HBD 2, PSA 92.68, QED 0.45
Compound (SMILES): C=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1
InChIKey: WPTCXMMAUXKQBK-LZYBPNLTSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.38, ALogP 2.84, HBA 6, HBD 0, PSA 52.3, QED 0.47
Compound (SMILES): C/N=C1/SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1C
InChIKey: RQNSMEBTBJWQAR-QGOAFFKASA-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 345.35, ALogP 2.59, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): CC(=O)C/C(C)=N\CC/N=C(/C)CC(C)=O
InChIKey: PZRFMNQRPVQCIT-FOIMCPNXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.3, ALogP 1.87, HBA 4, HBD 0, PSA 58.86, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(/C(=N/O)C(=O)O)s1
InChIKey: LTIQCYGRJHYLTM-LUAWRHEFSA-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 227.28, ALogP 2.21, HBA 4, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): Cc1cc([N+](=O)[O-])cc(C)c1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1
InChIKey: NNLHTLPQKOHJOU-LGJNPRDNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.34, ALogP 4.72, HBA 7, HBD 1, PSA 120.13, QED 0.15
Compound (SMILES): C=CCN1C(=O)CS/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BZRKWCUOVDGIPG-OWBHPGMISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.82, ALogP 2.15, HBA 4, HBD 0, PSA 66.81, QED 0.79
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)C1CC(=O)N(c2ccccc2)C1
InChIKey: NSXWIXTYZQCRNG-WSDLNYQXSA-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 346.39, ALogP 2.67, HBA 3, HBD 2, PSA 77.56, QED 0.56
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(Cl)cc1)n1c(s/c(=C\c3ccc4ccncc4c3)c1=O)=N2
InChIKey: KYHGCSAOGYGZOO-XKZIYDEJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.97, ALogP 4.17, HBA 6, HBD 0, PSA 64.32, QED 0.44
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/NC(=O)CNc2ccc(OCC)cc2)C1
InChIKey: XDWWVBAOSPJCAM-ZBJSNUHESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.46, ALogP 3.9, HBA 4, HBD 2, PSA 62.72, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2cc([N+](=O)[O-])ccc2Cl)[nH]n1
InChIKey: AOQJSHAJGFWZGF-GIDUJCDVSA-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 363.79, ALogP 2.71, HBA 8, HBD 2, PSA 114.89, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1
InChIKey: QLNYZXVCLSNAEM-DEDYPNTBSA-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 335.41, ALogP 2.71, HBA 4, HBD 2, PSA 73.38, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1cccs1)c(C)n2C
InChIKey: SDFCFNZDJVCIDD-VCHYOVAHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.41, ALogP 3.32, HBA 5, HBD 1, PSA 55.62, QED 0.59
Compound (SMILES): COc1ccc(/C(=N/O)C(C)(C)NO)cc1.Cl
InChIKey: QGJBTVKVSYVGGA-BBJSDXRSSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 224.26, ALogP 1.63, HBA 5, HBD 3, PSA 74.08, QED 0.41
Compound (SMILES): CN(C)/C=N/c1sc2c(c1C(N)=O)CCCC2
InChIKey: KXHDYJJYVADCBE-VGOFMYFVSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.35, ALogP 1.95, HBA 3, HBD 1, PSA 58.69, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccccc1
InChIKey: JCVMRRDGCPODBY-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse Ecto-5'-nucleotidase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 225.25, ALogP 1.85, HBA 3, HBD 1, PSA 54.35, QED 0.64
Compound (SMILES): O=C1OC2(CCCCC2)OC(O)=C1/C=N/c1nccs1
InChIKey: MWXKPDIBMUGTFY-OVCLIPMQSA-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 294.33, ALogP 2.85, HBA 7, HBD 1, PSA 81.01, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccco1)c1csc2c1CCCC2
InChIKey: STQWEQZSVMWPAL-OVCLIPMQSA-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 274.35, ALogP 2.98, HBA 4, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1.[Cl-]
InChIKey: NCYLCTVILXWMBJ-XTWSRORZSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.39, ALogP 2.42, HBA 2, HBD 1, PSA 45.34, QED 0.53
Compound (SMILES): COc1cccc(/C=N/n2c(=S)n(C)c3ccccc32)c1OC
InChIKey: GJPRVTNQSVPMRB-WOJGMQOQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.41, ALogP 3.61, HBA 6, HBD 0, PSA 40.68, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=NC1c1ccc(OC)cc1
InChIKey: LXYYKXMVMUWALD-VZCXRCSSSA-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 475.53, ALogP 2.24, HBA 8, HBD 1, PSA 98.99, QED 0.58
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC
InChIKey: YZDJBANDQCLGDG-VXPUYCOJSA-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 390.51, ALogP 2.19, HBA 6, HBD 1, PSA 74.24, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)C(O)c1ccccc1
InChIKey: JGJOGHQBXSCMEW-RQZCQDPDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.3, ALogP 1.6, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cc(C2CC2)nc2ccccc12
InChIKey: VYXQZRMOWUMJJU-YBFXNURJSA-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 305.34, ALogP 3.47, HBA 4, HBD 1, PSA 67.49, QED 0.59
Compound (SMILES): COc1ccc(/C=N/NC(=O)C(N)=O)c(OC)c1OC
InChIKey: NPAHBUGEZFJMEV-MKMNVTDBSA-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 281.27, ALogP -0.35, HBA 6, HBD 2, PSA 112.24, QED 0.43
Compound (SMILES): COc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: DSURLSDBSHMHDJ-MHWRWJLKSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.35, ALogP 2.58, HBA 6, HBD 1, PSA 85.19, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)c2ccccc12
InChIKey: ACCSOEUXFNIVGH-DJKKODMXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.24, ALogP 3.11, HBA 5, HBD 1, PSA 68.51, QED 0.55
Compound (SMILES): Nc1nnnn1/N=C/c1ccc(O)cc1
InChIKey: KFHIRLBEHFSPGI-BJMVGYQFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.19, ALogP -0.16, HBA 7, HBD 2, PSA 102.21, QED 0.66