lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIKey: MKJSGMZFEBQWPQ-JLHYYAGUSA-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 410.46, ALogP 3.09, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)=NC1=O
InChIKey: MFOZQRIVAZORBG-CAOOACKPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.36, ALogP 2.25, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)NCc1ccccc1
InChIKey: PKMNJWVIVYVFMR-OEAKJJBVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.43, ALogP 3.02, HBA 3, HBD 3, PSA 86.35, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC
InChIKey: TWCWIYMRHQSTDM-RGVLZGJSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 355.46, ALogP 4.23, HBA 6, HBD 0, PSA 40.68, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(/C=N/n2cnc3ccccc3c2=O)=C(O)C1
InChIKey: MJVTYYBXVIFQLG-DJKKODMXSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.34, ALogP 2.43, HBA 6, HBD 1, PSA 84.55, QED 0.86
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)C2COc3ccccc3O2)cc1
InChIKey: XYKZQQXPDOQYLC-DEDYPNTBSA-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 340.38, ALogP 2.57, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): CCOc1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: GNJIGZWHWWFBGY-XDHOZWIPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 354.44, ALogP 3.43, HBA 7, HBD 1, PSA 61.53, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N/N=C2/CC(C)CC(C)(C)C2)c(C)o1
InChIKey: DLRNJGJKZWBVGE-LGMDPLHJSA-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 276.38, ALogP 3.83, HBA 3, HBD 1, PSA 54.6, QED 0.83
Compound (SMILES): COc1ccc(/C(=N\Nc2ccccc2C(=O)O)c2ccccc2)cc1
InChIKey: HLPFFWXALSZHTD-ATJXCDBQSA-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 346.39, ALogP 4.26, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CCn1c(/N=C/c2ccc(OC)cc2O)nc2ccccc21
InChIKey: VBDFNNRBVXDYIT-WOJGMQOQSA-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 295.34, ALogP 3.52, HBA 5, HBD 1, PSA 59.64, QED 0.75
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccccn1
InChIKey: BJWSTHRRVYHEGR-HIOLSYOPSA-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 281.32, ALogP 2.52, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): CN1C(=O)/C(=C/c2ccco2)S/C1=N/c1cccc(C(=O)O)c1
InChIKey: KACKSKKMNBHRSR-WBCCSYDZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.35, ALogP 3.21, HBA 5, HBD 1, PSA 83.11, QED 0.87
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: UOWIBMOFVIKGGB-MDWFKHSNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): NC(=S)N/N=C/c1coc2ccc(Br)cc2c1=O
InChIKey: BJZUIHCGSKFWLR-LNKIKWGQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.18, ALogP 1.72, HBA 4, HBD 2, PSA 80.62, QED 0.5
Compound (SMILES): c1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1
InChIKey: GPJXKSUKJQPNSS-LKUDQCMESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 4.62, HBA 3, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)c3ccccc32)cc1
InChIKey: TXFWTMBJLZVFHP-HTXNQAPBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.39, ALogP 3.18, HBA 3, HBD 0, PSA 63.57, QED 0.87
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: CLZKHENNWBLHOH-UFWORHAWSA-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 360.3, ALogP 1.32, HBA 6, HBD 3, PSA 133.93, QED 0.41
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O
InChIKey: DWIXADKDJHSOFY-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.29, ALogP 2.08, HBA 6, HBD 2, PSA 79.51, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccncc3)ccc21
InChIKey: PFMGLGSCPSYTQB-OEAKJJBVSA-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 342.4, ALogP 3.97, HBA 4, HBD 1, PSA 59.28, QED 0.45
Compound (SMILES): Brc1ccc(-c2csc(/N=C/N3CCCC3)n2)cc1
InChIKey: SBXVPSPHKHXYDP-MHWRWJLKSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 336.26, ALogP 4.33, HBA 3, HBD 0, PSA 28.49, QED 0.62
Compound (SMILES): N#C/C(=C(/O)COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2[nH]1
InChIKey: OIOFKGKFCGYDDZ-QOCHGBHMSA-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 496.55, ALogP 2.55, HBA 8, HBD 2, PSA 145.61, QED 0.27
Compound (SMILES): COc1cccc(/N=c2\oc3c(C)ncc(CO)c3cc2C(N)=O)c1
InChIKey: GEGNAZJRNUKYAO-UZYVYHOESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 339.35, ALogP 1.97, HBA 6, HBD 2, PSA 110.94, QED 0.75
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(C)o2)c1C#N
InChIKey: JYJMGZRANCEVTR-UFWORHAWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.36, ALogP 1.84, HBA 7, HBD 1, PSA 109.74, QED 0.61
Compound (SMILES): O=C(O)c1cc(N/N=C/C(Cl)=C/c2ccccc2)ccc1Cl
InChIKey: RHCYWSAWAFHLEL-BSHSOUCVSA-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 335.19, ALogP 4.72, HBA 3, HBD 2, PSA 61.69, QED 0.61
Compound (SMILES): CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\NC(N)=S)N1O
InChIKey: XQPGLCHPNIVNRV-LDADJPATSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.53, ALogP 2.38, HBA 6, HBD 3, PSA 99.95, QED 0.31
Compound (SMILES): COc1ccc(/N=C2/S/C(=C\c3cc(C)n(C)c3C)C(=O)N2C)cc1
InChIKey: NMZYIIFZQKCJMB-GDOHLEIWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.46, ALogP 3.88, HBA 5, HBD 0, PSA 46.83, QED 0.79
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1
InChIKey: DPCYBKNIAFUUCS-YZSQISJMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.46, ALogP 5.38, HBA 6, HBD 0, PSA 67.93, QED 0.31
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C\C(Br)=C\c2ccccc2)n1
InChIKey: NFRCQNYRNOGZQF-JHMILNJQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.32, ALogP 3.72, HBA 5, HBD 1, PSA 67.24, QED 0.34
Compound (SMILES): COc1cccc(N/N=C2\C(=O)Nn3c2nc2c(c3=O)CCC2)c1
InChIKey: QOOFMAWDIGLTDY-UYRXBGFRSA-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 325.33, ALogP 0.64, HBA 7, HBD 2, PSA 97.61, QED 0.81
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/O)cc1OCC
InChIKey: BXDSNVDDCYESMA-RIYZIHGNSA-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 300.15, ALogP 3.22, HBA 4, HBD 1, PSA 51.05, QED 0.38
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1Br
InChIKey: BWIVCJWRPRTTCM-YBFXNURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 326.19, ALogP 5.06, HBA 2, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cc(C)ccc2O)sc2c1CCC2
InChIKey: OVSOJKOFUCGLGX-VXLYETTFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 329.42, ALogP 4.18, HBA 5, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1
InChIKey: JKPPIEPRQABAAQ-CNHKJKLMSA-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 286.72, ALogP 3.38, HBA 5, HBD 0, PSA 56.21, QED 0.69
Compound (SMILES): CCCCCCCNC1=CC(=O)CC(c2ccco2)C1
InChIKey: SUEFLJGSIPAUDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.39, ALogP 4.17, HBA 3, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): N#CCC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1
InChIKey: PPHALDIRZOKZSP-YMJDNYJDSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.36, ALogP 3.14, HBA 4, HBD 1, PSA 74.48, QED 0.63
Compound (SMILES): CN(C)CCNc1c(N)c(=O)oc2ccccc12
InChIKey: BINRZWSFDMCURV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 247.3, ALogP 1.35, HBA 5, HBD 2, PSA 71.5, QED 0.8
Compound (SMILES): C=C(C)CNC(=S)/N=c1\scc(C)n1CC
InChIKey: YNFYEMFKKJEEPF-QBFSEMIESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 255.41, ALogP 2.23, HBA 3, HBD 1, PSA 29.32, QED 0.66
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccncc1)=C\c1ccco1
InChIKey: XYJSWBOEIHUVAF-ATELFFGISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.37, ALogP 3.16, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OC(C)C(=O)O
InChIKey: JCTAELIBAHONMA-GZAOZUBMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.57, ALogP 3.62, HBA 8, HBD 1, PSA 100.9, QED 0.58
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccs1
InChIKey: OMDMKXRCXXCUCL-XMHGGMMESA-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 468.51, ALogP 2.36, HBA 9, HBD 2, PSA 151.44, QED 0.32
Compound (SMILES): C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)c2ccc(C)cc2)c1
InChIKey: RHTCSFVBYXZZMS-AFUMVMLFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 409.88, ALogP 3.79, HBA 5, HBD 2, PSA 88.38, QED 0.5
Compound (SMILES): C/C(CC(=O)Nc1ccc2ccccc2c1)=N\NC(=O)c1ccc(O)c(O)c1
InChIKey: HIANALPANJMDTK-YDZHTSKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.4, ALogP 3.39, HBA 5, HBD 4, PSA 111.02, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)N/N=C/c2cccc3ccccc23)nc1
InChIKey: NODYBFNMFOEFDD-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 303.37, ALogP 3.56, HBA 3, HBD 1, PSA 54.35, QED 0.59
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2ccc(N(C)C)cc2)n1
InChIKey: PKVBNSPFUUAKKG-OQLLNIDSSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 271.32, ALogP 2, HBA 6, HBD 2, PSA 73.64, QED 0.66
Compound (SMILES): O=C(CN1CCSCC1)N/N=C/c1ccc(F)c(F)c1
InChIKey: PXNXQZJBKMOTNK-LZYBPNLTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.35, ALogP 1.46, HBA 4, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): CCC(/C=C(\O)c1ccncc1)=N\c1ccc(O)cc1
InChIKey: JNJMXGBGGZQXMN-ITGPROBPSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 3.87, HBA 4, HBD 2, PSA 65.71, QED 0.65
Compound (SMILES): Cn1cccc1/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: GGKUFTYXGKDNBZ-XDHOZWIPSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.47, ALogP 3.75, HBA 6, HBD 1, PSA 48, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-]
InChIKey: FGXBDJBVDWGMTN-NTUHNPAUSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.22, ALogP 2.97, HBA 5, HBD 1, PSA 88.87, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)sc(/C(C)=N/Nc2ccc(C(=O)O)cc2)c1C
InChIKey: LRYFTCOHSOVWDA-SRZZPIQSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.46, ALogP 3.73, HBA 7, HBD 3, PSA 117.09, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)Cc1cc(O)[nH]n1)c1cccc([N+](=O)[O-])c1
InChIKey: NWRWPJMHVWGLME-RIYZIHGNSA-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 303.28, ALogP 1.11, HBA 6, HBD 3, PSA 133.51, QED 0.43
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=N/c1ccc(N(C)C)cc1
InChIKey: LDAOWEAZZSWVFD-DEDYPNTBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.4, ALogP 3.49, HBA 4, HBD 0, PSA 48.27, QED 0.81
Compound (SMILES): CC/C(=N\NC(=O)C(N)=O)c1ccccc1O
InChIKey: LTZZMFGRNABJKH-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 235.24, ALogP 0.11, HBA 4, HBD 3, PSA 104.78, QED 0.39
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1
InChIKey: ZDFJTBJYMFLVQG-BUHFOSPRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.52, ALogP 4.25, HBA 7, HBD 2, PSA 110.28, QED 0.3
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CCSc1ccccc1Cl
InChIKey: OBEORLGSSRCOKE-ZHACJKMWSA-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 338.82, ALogP 2.69, HBA 6, HBD 1, PSA 93.18, QED 0.36
Compound (SMILES): COc1cccc(/C=N/NC(=S)NC2CC3CCC2C3)c1OC
InChIKey: ZWERSZHUAAXQIO-VCHYOVAHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 2.69, HBA 4, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): C=CCN1C(=O)/C(=C2\C(=O)Nc3ccccc32)S/C1=N/c1ccc(O)cc1
InChIKey: RJFWCGLEYWNSGE-HIASSRJUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.43, ALogP 3.5, HBA 5, HBD 2, PSA 82, QED 0.63
Compound (SMILES): O=C(N/N=C1\C/C(=N\NC(=O)c2ccncc2)c2ccccc21)c1ccncc1
InChIKey: CNHYVFLAIWMBDE-SIHVKLMXSA-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 384.4, ALogP 2.15, HBA 6, HBD 2, PSA 108.7, QED 0.67
Compound (SMILES): Oc1c(/C=N/Cc2ccncc2)sc2ccccc12
InChIKey: NXBQPZFAKSWFHS-LICLKQGHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.34, ALogP 3.62, HBA 4, HBD 1, PSA 45.48, QED 0.74
Compound (SMILES): Cn1c(/N=C/c2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: SHYOKWAAVFJTPP-RQZCQDPDSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 3.05, HBA 5, HBD 0, PSA 48.64, QED 0.68
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1ccccc1O
InChIKey: WEUHPHFRRFPPON-CIAFOILYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 3.02, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): COc1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: USRZNASKEMTBOX-CXUHLZMHSA-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 270.29, ALogP 2.87, HBA 5, HBD 1, PSA 52.08, QED 0.69
Compound (SMILES): COC(=O)/C(=C\C(=O)c1ccccc1)Nc1ccc(OC)cc1
InChIKey: IBUDLKNNFYJYFA-FOWTUZBSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 311.34, ALogP 3.05, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): CCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: OUVZOBYLAZOQAH-LTGZKZEYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.36, ALogP 3.12, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1
InChIKey: SECKQDLXVSJOAO-SSDVNMTOSA-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 352.83, ALogP 3.76, HBA 4, HBD 2, PSA 66.38, QED 0.42
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: JXPUGYJJOBWAOU-XQNSMLJCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.49, ALogP 3.28, HBA 5, HBD 1, PSA 88.07, QED 0.47
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)c1ccccc1O
InChIKey: IQONAOWKRBLITG-FYJGNVAPSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 354.41, ALogP 2.59, HBA 5, HBD 3, PSA 94.03, QED 0.55
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
InChIKey: VDKLVZLILONIGN-TURZUDJPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 545.63, ALogP 4.94, HBA 9, HBD 2, PSA 134.76, QED 0.17
Compound (SMILES): CC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1
InChIKey: YXRSTZXRGIBZBD-KNTRCKAVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.43, ALogP 4.1, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Oc1[nH]nc(-c2ccccc2)c1/C=N/c1cccc(Cl)c1
InChIKey: CQTUCAFQCSOJII-VCHYOVAHSA-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 297.75, ALogP 4.19, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: GTLZQVGIRQXKBP-PDDUZAPNSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.39, ALogP 3.69, HBA 7, HBD 1, PSA 86.21, QED 0.33
Compound (SMILES): CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1cccc2nc(C)oc12
InChIKey: KBLKVWYIYNRRIW-LTGZKZEYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.36, ALogP 3.76, HBA 6, HBD 0, PSA 81.76, QED 0.48
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccccn1
InChIKey: WDIILZOTCNLNBN-VCHYOVAHSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.29, ALogP 2.79, HBA 4, HBD 2, PSA 65.96, QED 0.56
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)c1O
InChIKey: JOYULQKGXNJTQA-YAXRCOADSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.3, ALogP 0.47, HBA 8, HBD 6, PSA 155.5, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc(-c3ccccc3Cl)o2)cc1
InChIKey: CYMUQTPZTOXBNG-RGVLZGJSSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.77, ALogP 4.74, HBA 4, HBD 2, PSA 74.83, QED 0.52
Compound (SMILES): CCN(/N=C/c1ccc(N(C)C)cc1)c1nc2ccccc2[nH]1
InChIKey: OPBVBRUMDWNZAN-CPNJWEJPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.4, ALogP 3.49, HBA 4, HBD 1, PSA 47.52, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)o1
InChIKey: PTTFBJMAXQDBBB-LFVJCYFKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.46, ALogP 4.31, HBA 4, HBD 0, PSA 31.98, QED 0.65
Compound (SMILES): Cc1cc(C)nc(SCC(=O)N/N=C/c2cc(C)n(-c3ccccc3C)c2C)n1
InChIKey: MNAJIAYILXZOGP-FSJBWODESA-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 407.54, ALogP 4.05, HBA 6, HBD 1, PSA 72.17, QED 0.29
Compound (SMILES): CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1
InChIKey: WULRHMSUMDVEQB-PEZBUJJGSA-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 389.52, ALogP 1.79, HBA 6, HBD 1, PSA 69.72, QED 0.46
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C\c4ccco4)c(=O)n32)c(OC)c1
InChIKey: VKBBWNTVKIRGEM-WQRHYEAKSA-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 424.48, ALogP 2.43, HBA 8, HBD 0, PSA 83.03, QED 0.63
Compound (SMILES): COc1cccc(/C=N/n2c(C)nc3ccccc3c2=O)c1O
InChIKey: JSCDLDXDDDPKAE-VCHYOVAHSA-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 309.33, ALogP 2.3, HBA 6, HBD 1, PSA 76.71, QED 0.75
Compound (SMILES): COc1cccc2c(N/N=C/c3ccccc3)cc(C)nc12
InChIKey: CDXPFLVWWITJKR-XDHOZWIPSA-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 291.35, ALogP 4, HBA 4, HBD 1, PSA 46.51, QED 0.58
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCF
InChIKey: MVCJODPOPMQGIU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.54, ALogP 3.84, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCF
InChIKey: BEMJANRMADTXFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 386.51, ALogP 3.79, HBA 4, HBD 0, PSA 24.94, QED 0.62
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OC/C=C/I
InChIKey: GRBFQAPQRCVWGI-AWNIVKPZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 16.91 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.46, ALogP 4.82, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OC/C=C\I
InChIKey: GRBFQAPQRCVWGI-MLPAPPSSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 10.67 nM (pChEMBL 7.96999979019165)
Descriptors: MW 520.46, ALogP 4.82, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CCCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: XPHITMMUIGFGET-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 396.58, ALogP 4.28, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCBr
InChIKey: AYNGVDKKMHDTMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 25.37 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.44, ALogP 4.26, HBA 4, HBD 0, PSA 24.94, QED 0.47
Compound (SMILES): C=CCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: YOUCZWNHBRIZLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 30.13 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.56, ALogP 4.05, HBA 4, HBD 0, PSA 24.94, QED 0.54
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCc1ccccc1
InChIKey: HQFTWCWZDHGHTE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 20.79 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.62, ALogP 5.07, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCc1ccccc1
InChIKey: UINSDLNPIOSQHT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 13.26 nM (pChEMBL 7.880000114440918)
Descriptors: MW 458.65, ALogP 5.11, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCCCc1ccccc1
InChIKey: SMCPHPRDLSXAGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 18.45 nM (pChEMBL 7.730000019073486)
Descriptors: MW 472.67, ALogP 5.5, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: WFAROYFSCXHRLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 352.48, ALogP 3.21, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: ZSHNTSHVTOYHHK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 366.51, ALogP 3.25, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCCCO4)CC2)cc1
InChIKey: KVAKDFUPWKKVLA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by scintillation counting analysis
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 380.53, ALogP 3.64, HBA 4, HBD 0, PSA 24.94, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)n1sc2ccccc2c1=O
InChIKey: MIRPJNSLZMOWQE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3 activity using Ac-DEVD-AMC as substrate preincubated for 10 mins by fluorescence assay
Measurement: IC50 = 292.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 269.32, ALogP 2.95, HBA 4, HBD 0, PSA 39.07, QED 0.72