lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(/C=N/n2c(SC)nnc2-c2ccccc2)cc1OCC
InChIKey: JGHXOQLVCULWEO-KGENOOAVSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.49, ALogP 4.35, HBA 7, HBD 0, PSA 61.53, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1
InChIKey: LNYJWMDJVZBDGQ-VXLYETTFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.32, ALogP 3.21, HBA 5, HBD 2, PSA 91.9, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: ZBZFBHAQOYYOLJ-JLPGSUDCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.51, ALogP 4.16, HBA 5, HBD 1, PSA 76.35, QED 0.38
Compound (SMILES): CN(CCCCC(=O)/C=N/O)Cc1ccccc1.O=C(O)C(Cl)Cl
InChIKey: QXIXUNPIVOBFEG-KRWCAOSLSA-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 248.33, ALogP 2.32, HBA 4, HBD 1, PSA 52.9, QED 0.33
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1cc(Br)ccc1OCc1ccccc1
InChIKey: SXIAYJRRGUWZOS-MZJWZYIUSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 496.36, ALogP 3.67, HBA 5, HBD 2, PSA 89.02, QED 0.33
Compound (SMILES): COc1cccc(/C=N/CCNC(=O)c2nonc2N)c1O
InChIKey: VYCRRKSJDFUJPR-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.29, ALogP 0.21, HBA 8, HBD 3, PSA 135.86, QED 0.51
Compound (SMILES): COc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1OC
InChIKey: ZJTRTMFOBBAWRA-LFIBNONCSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.36, ALogP 2.51, HBA 4, HBD 0, PSA 64.96, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)N/N=C(\C)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: DKCCEZMUYMZCNY-YZSQISJMSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.47, ALogP 4.03, HBA 4, HBD 2, PSA 79.79, QED 0.46
Compound (SMILES): CCCCNC(=O)CCCCC(=O)N/N=C/c1cccc(Cl)c1
InChIKey: UVPZKEROGZIPEE-DEDYPNTBSA-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 337.85, ALogP 3.27, HBA 3, HBD 2, PSA 70.56, QED 0.39
Compound (SMILES): C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccncc1
InChIKey: ZJEKSQKTAQKQLZ-DJKKODMXSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 280.25, ALogP 3.33, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCc2ccc(OC)cc2)cc1
InChIKey: ILKZEHQQLJGUBO-RGVLZGJSSA-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 354.44, ALogP 3.47, HBA 7, HBD 0, PSA 61.53, QED 0.48
Compound (SMILES): N#Cc1ccc(OCC(=O)N/N=C/C2CC=CCC2)cc1
InChIKey: SWNZBEFPZYJBGZ-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 283.33, ALogP 2.4, HBA 4, HBD 1, PSA 74.48, QED 0.51
Compound (SMILES): Cc1c(/N=C2\SCC(=O)N2/N=C\c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: HLWQDYQJBNBPCJ-PZMRXFLMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.38, ALogP 3.84, HBA 7, HBD 0, PSA 71.96, QED 0.53
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(C)o2)n[nH]1
InChIKey: HUEJMSNIYKFAEE-AWNIVKPZSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.34, ALogP 2.05, HBA 7, HBD 2, PSA 84.89, QED 0.57
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccccc3C(F)(F)F)cc2n2ccccc12
InChIKey: CGEFEKBCYCSJGL-IPPBACCNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 483.45, ALogP 4.82, HBA 6, HBD 1, PSA 81.4, QED 0.23
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1
InChIKey: PHJGADOWCUPDAB-AFUMVMLFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.45, ALogP 4.58, HBA 6, HBD 1, PSA 85.95, QED 0.37
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C(\C)c3ccncc3)nnn2-c2nonc2N)c1
InChIKey: LADZMIJKHDNJPA-SSDVNMTOSA-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 419.41, ALogP 1.46, HBA 11, HBD 2, PSA 159.23, QED 0.35
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VKUHSTJHNDANEH-AUEPDCJTSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 452.68, ALogP 4.81, HBA 7, HBD 0, PSA 82.78, QED 0.24
Compound (SMILES): CC1CCCC/C1=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: BZRVYCIIDHUXRX-RVDMUPIBSA-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 326.38, ALogP 2.22, HBA 6, HBD 2, PSA 127.69, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\CN(C)C(=O)N2C)cc1
InChIKey: FKNFTEDZOUKTPR-ACCUITESSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.34, ALogP 1.08, HBA 3, HBD 0, PSA 70.05, QED 0.81
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1CN1CCOCC1
InChIKey: OARHEGYIRIJQOA-FYJGNVAPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.41, ALogP 1.69, HBA 6, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): COc1cccc(N/N=C(\C#N)S(=O)(=O)C(C)(C)C)c1
InChIKey: KTCKWWVRCJVFTE-FOWTUZBSSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 26720 nM (pChEMBL 4.570000171661377)
Descriptors: MW 295.36, ALogP 2.16, HBA 6, HBD 1, PSA 91.55, QED 0.52
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1n[nH]c(-c2ccccc2Br)n1
InChIKey: WKTOUULXANESKP-LQSIYPFOSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.26, ALogP 3.7, HBA 6, HBD 3, PSA 109.44, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2cccc(OC)c2O)CC1
InChIKey: GXHJDFKWUBEMIV-XSFVSMFZSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.41, ALogP 2.57, HBA 6, HBD 1, PSA 57.53, QED 0.85
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: OPEZYNMLGDVKNE-XIJDRQFSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.47, ALogP 2.53, HBA 6, HBD 1, PSA 91.08, QED 0.41
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: REJRUZRZEKNGGI-MFKUBSTISA-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 430.58, ALogP 5.22, HBA 7, HBD 1, PSA 60.89, QED 0.36
Compound (SMILES): Cc1c(C)c(C)c(CO/N=C/c2cccs2)c(C)c1C
InChIKey: RAAABKSMKFJUGA-GIJQJNRQSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.43, ALogP 4.84, HBA 3, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cccnc1
InChIKey: VBOUCVRUQHBLNO-RGVLZGJSSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 344.8, ALogP 2.91, HBA 4, HBD 2, PSA 83.45, QED 0.62
Compound (SMILES): COc1cc(/C=N\NC(=O)C2C(=O)NCC2c2ccccc2)cc(OC)c1O
InChIKey: GECYCAPXJDJIMY-YVNNLAQVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 1.39, HBA 6, HBD 3, PSA 109.25, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=c2\sc3ccccc3n2C)cc1
InChIKey: DBPQNNBERNJYOS-NXVVXOECSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.44, ALogP 2.34, HBA 5, HBD 1, PSA 63.46, QED 0.75
Compound (SMILES): C(=N/n1cnnc1)\c1cccn1-c1ccccc1
InChIKey: WPZGPTBFWCPEAW-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.27, ALogP 1.95, HBA 5, HBD 0, PSA 48, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc2nccnc2c1)c1ccc(Br)cc1
InChIKey: DKSSXGFTZNCTDE-KEBDBYFISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.2, ALogP 3.16, HBA 4, HBD 1, PSA 67.24, QED 0.58
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)C1CC1
InChIKey: HMOTYVUWCHRUBV-MSDVTEOZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.16, ALogP 2.93, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1ccc(O)cc1O
InChIKey: FQESQADCJXWSJK-OQLLNIDSSA-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 260.29, ALogP 2.17, HBA 4, HBD 3, PSA 81.92, QED 0.44
Compound (SMILES): O=C(O)c1cccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1-2
InChIKey: MMYAUGMNUBQGBT-ZBJSNUHESA-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 404.34, ALogP 4.05, HBA 7, HBD 2, PSA 147.97, QED 0.38
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2cccn2C)[nH]n1
InChIKey: QXDLTJZVPLCQFM-RGVLZGJSSA-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 383.41, ALogP 2.2, HBA 7, HBD 2, PSA 102.76, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCS/C2=N\c2ccccc2)cc1
InChIKey: IIQDOZJHOPUFFT-MSUUIHNZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 332.45, ALogP 3.42, HBA 4, HBD 0, PSA 49.74, QED 0.87
Compound (SMILES): COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1
InChIKey: BKQJLAWKMNQSHT-JFDXAFBFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.53, ALogP 4.51, HBA 7, HBD 0, PSA 76.79, QED 0.44
Compound (SMILES): C=CCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2cc(S(C)(=O)=O)ccc21
InChIKey: AORNXHJPQYWGME-HNENSFHCSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.47, ALogP 2.94, HBA 7, HBD 0, PSA 111.64, QED 0.36
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC2)c(OC)c1OC
InChIKey: ORLGSFDCWLFKNQ-OVCLIPMQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 278.31, ALogP 1.57, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COc1cccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)c1
InChIKey: FJJFELUKXNWMNC-ZMOGYAJESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 463.54, ALogP 3.95, HBA 9, HBD 1, PSA 112.46, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1ccncc1
InChIKey: QWZNPXXZKFNQEG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.43, ALogP 3.42, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): O=C(Cn1cc(C(F)(F)F)ccc1=O)N/N=C/c1ccccc1
InChIKey: MASGFIUFWJSBKN-UFWORHAWSA-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 323.27, ALogP 2.02, HBA 4, HBD 1, PSA 63.46, QED 0.69
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N1CCOCC1
InChIKey: WBEWOQUVJMYNNL-XYOKQWHBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 219.25, ALogP 0.28, HBA 5, HBD 0, PSA 66.44, QED 0.53
Compound (SMILES): CC1=CC(C)[C@H](/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)C(C)C1
InChIKey: NYWPAKLNECOAEP-MCTNZJBGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.32, ALogP 4.01, HBA 4, HBD 2, PSA 83.01, QED 0.48
Compound (SMILES): C=CC/N=C1\SC(C)(C)C(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: YEOUTIPMTBJTHN-PEZBUJJGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 2.58, HBA 5, HBD 0, PSA 66.81, QED 0.79
Compound (SMILES): C/C(CCc1ccccc1)=N\NC(=O)COc1ccccc1C
InChIKey: BJVVFSIQHVKTMZ-CAPFRKAQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.4, ALogP 3.5, HBA 3, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC
InChIKey: SYMWOTCPDBUIJE-QPSGOUHRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.74, ALogP 4.22, HBA 5, HBD 1, PSA 55.74, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccco1)C1COc2ccccc2O1
InChIKey: OPFBQGORAOGBAG-OVCLIPMQSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 272.26, ALogP 1.57, HBA 5, HBD 1, PSA 73.06, QED 0.68
Compound (SMILES): C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C(F)(F)F)cc1
InChIKey: OOPSSEBRWAAECV-VOTSOKGWSA-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 297.2, ALogP 4.15, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O/N=C1\CCCc2c1nc(-c1ccccc1F)n2O
InChIKey: ORUSSCAZYPBUJH-MHWRWJLKSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.26, ALogP 2.44, HBA 5, HBD 2, PSA 70.64, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(O)=C2C1c1ccc(O)c(OCC)c1
InChIKey: YSHRQMHIUFOHJH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.49, ALogP 4.8, HBA 6, HBD 2, PSA 88.35, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)CN2CCS(=O)(=O)CC2)cc1
InChIKey: DYRMOJPDXABPMK-LDADJPATSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.47, ALogP 1.16, HBA 5, HBD 1, PSA 78.84, QED 0.65
Compound (SMILES): O=c1/c(=C/c2cccc3ccccc23)sc2ncnn12
InChIKey: KIZICLZWXALVBN-JYRVWZFOSA-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 279.32, ALogP 1.85, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): CC(/C=N/NC(=O)c1cc(-c2cccnc2)nc2c1c(C)nn2-c1ccccc1)=C\c1ccccc1
InChIKey: KMFWGHZDMJGOEA-LINOLGOLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.55, ALogP 5.61, HBA 6, HBD 1, PSA 85.06, QED 0.26
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2ccc(C)s2)cc1
InChIKey: OJKHSBGVOPFOMW-CXUHLZMHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.44, ALogP 3.79, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NCCc1ccccc1
InChIKey: XKPQITZXDDWCKW-KOEQRZSOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 437.52, ALogP 2.74, HBA 5, HBD 2, PSA 96.86, QED 0.38
Compound (SMILES): O=C(O/N=C1/CCSc2ccccc21)c1ccccc1
InChIKey: SEOABUFODNEWOK-VKAVYKQESA-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 283.35, ALogP 3.74, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)o1
InChIKey: JOSQDEQCTOSDHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.37, ALogP 3.67, HBA 4, HBD 1, PSA 63.83, QED 0.68
Compound (SMILES): O=C(CC(=O)N/N=C/c1ccc(Cl)cc1Cl)NCc1ccccc1
InChIKey: DPSDKSWTOYYVTQ-SRZZPIQSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.23, ALogP 3.15, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): Cc1ccc(/C(COc2ccccc2O)=N\O)cc1
InChIKey: ZAJIEXWLBANJBI-SSZFMOIBSA-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.29, ALogP 2.96, HBA 4, HBD 2, PSA 62.05, QED 0.5
Compound (SMILES): COc1ccc(Br)cc1/C=N/NC(=O)C[n+]1ccccc1.[Cl-]
InChIKey: OWLMXQYOHQNDMM-LZMXEPDESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.21, ALogP 1.9, HBA 3, HBD 1, PSA 54.57, QED 0.51
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c(N3CCCC3)nc12
InChIKey: LHRFIBAAVYYMBM-WGOQTCKBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.52, ALogP 3.15, HBA 8, HBD 0, PSA 76.9, QED 0.46
Compound (SMILES): CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccccc1
InChIKey: CKGAYKFDVPKFRO-MHWRWJLKSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 302.4, ALogP 2.54, HBA 6, HBD 0, PSA 60.14, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1ccc(N/N=C(\C)c2ccncc2)cc1)c1ccncc1.O=S(=O)(O)O
InChIKey: ZPLSBTXVCXVMEV-VKCXLMSBSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.43, ALogP 3.47, HBA 6, HBD 2, PSA 91.63, QED 0.51
Compound (SMILES): COCc1n[nH]c(O)c1/C=N/c1ccc(C(F)(F)F)cc1
InChIKey: LSHUIYNOMVPRMS-UBKPWBPPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.25, ALogP 3.03, HBA 4, HBD 2, PSA 70.5, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2ccc(N(C)C)cc2)cc1
InChIKey: CKGPAOLBXWGICA-LDADJPATSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.36, ALogP 3.34, HBA 5, HBD 1, PSA 63.16, QED 0.52
Compound (SMILES): O=C(CO/N=C1\CCCc2nonc21)Nc1ccccc1Cl
InChIKey: AYBHIRUBOFPJNO-GZTJUZNOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.74, ALogP 2.42, HBA 6, HBD 1, PSA 89.61, QED 0.87
Compound (SMILES): O=C(Oc1ccc(/C=N/Nc2ccccc2)cc1)c1ccccc1
InChIKey: PGOKKUHAILSTRB-RCCKNPSSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.36, ALogP 4.35, HBA 4, HBD 1, PSA 50.69, QED 0.33
Compound (SMILES): CN1CCCCC/C1=N\c1ccccc1C#N.O=C(O)C(=O)O
InChIKey: LSPOCGPMNUWETM-BACBYAOASA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 227.31, ALogP 3.09, HBA 2, HBD 0, PSA 39.39, QED 0.74
Compound (SMILES): COC(C(=O)N/N=C(\C)c1ccc(C)cc1)c1ccccc1
InChIKey: ZJZAIRNMLJYIPQ-XMHGGMMESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.22, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccncc1
InChIKey: IAYVUPZZWNTHNS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.49, ALogP 3.1, HBA 6, HBD 2, PSA 100.52, QED 0.49
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N/NS(=O)(=O)c1ccccc1)CCC2
InChIKey: NMIJDWGTSNPCJX-VHEBQXMUSA-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 328.44, ALogP 3.32, HBA 3, HBD 1, PSA 58.53, QED 0.88
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)N/N=C/c2ccco2)cc1
InChIKey: JROLPDGYLSNQBI-VCHYOVAHSA-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 378.41, ALogP 0.41, HBA 6, HBD 2, PSA 121.08, QED 0.53
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(Cl)c2Cl)c1CN1CCCC1
InChIKey: MBZUIMOUMJHRMD-ODCIPOBUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 450.29, ALogP 1.9, HBA 10, HBD 2, PSA 140.35, QED 0.43
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccccc1)=C\c1ccco1
InChIKey: MIRPWNWHWCCNDA-SVSXJNCISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.38, ALogP 3.76, HBA 6, HBD 1, PSA 56.21, QED 0.59
Compound (SMILES): CC1CCc2sc(C(=O)N/N=C/C3CCCCC3)cc2C1
InChIKey: XFBSNBWSOLCPID-WOJGMQOQSA-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 304.46, ALogP 4.17, HBA 3, HBD 1, PSA 41.46, QED 0.66
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1
InChIKey: SXEAGHTZLNHEBA-AUEPDCJTSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.33, ALogP 3.02, HBA 5, HBD 2, PSA 89.02, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(/C=C2\CCC(/C=N/Nc3ccc4ccccc4n3)=C2N2CCOCC2)c1
InChIKey: WOQSTGXPGFUMOW-RYVDBQJRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 455.52, ALogP 5, HBA 7, HBD 1, PSA 92.89, QED 0.32
Compound (SMILES): Cc1c(/N=C/c2ccc(O)c(Br)c2)cccc1[N+](=O)[O-]
InChIKey: PDQKXFPWLJRQCN-LZYBPNLTSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 335.16, ALogP 4.12, HBA 4, HBD 1, PSA 75.73, QED 0.52
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(Br)s1
InChIKey: WZZIIJUCNTZIMQ-XNTDXEJSSA-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 373.3, ALogP 3.52, HBA 4, HBD 1, PSA 58.53, QED 0.66
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccc(O)c(C(=O)O)c2)C1
InChIKey: TURHQPZCTBDNOI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.3, ALogP 2.78, HBA 4, HBD 3, PSA 86.63, QED 0.74
Compound (SMILES): CCOC(=O)c1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1C
InChIKey: ZNJKCROIWKCSPS-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.38, ALogP 2.22, HBA 8, HBD 0, PSA 86.44, QED 0.54
Compound (SMILES): S=C(NCCc1ccccc1)N/N=C/c1ccccc1Cl
InChIKey: QUKYFVRLDWWACA-XDHOZWIPSA-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 317.85, ALogP 3.38, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIKey: UNZIMTSFEOSRMH-XMHGGMMESA-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 309.37, ALogP 2.54, HBA 4, HBD 1, PSA 56.14, QED 0.88
Compound (SMILES): COc1cc(OC)c(/C=N/NC(=O)c2ccncc2)cc1Br
InChIKey: XPLFMSGWQREPSS-GIJQJNRQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.2, ALogP 2.63, HBA 5, HBD 1, PSA 72.81, QED 0.65
Compound (SMILES): CN1CCN(/C=N/c2c(C#N)cnn2Cc2ccccc2)CC1
InChIKey: HVYCYQYGTWVDRW-XMHGGMMESA-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 308.39, ALogP 1.71, HBA 5, HBD 0, PSA 60.45, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: YCEQLGTZFRUJGT-WGOQTCKBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 476.56, ALogP 4.75, HBA 7, HBD 2, PSA 105.81, QED 0.37
Compound (SMILES): CN(C)/C=N/C(=O)c1cn(-c2ccc(F)cc2)c(=O)c2ccccc12
InChIKey: GSALHSUHEYDJOU-CIAFOILYSA-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 337.35, ALogP 2.86, HBA 3, HBD 0, PSA 54.67, QED 0.55
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=c1/sc2nc3ccccc3n2c1=O
InChIKey: BTVKCRHHJDNWTJ-UDWIEESQSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 407.5, ALogP 3.07, HBA 7, HBD 0, PSA 56.07, QED 0.52
Compound (SMILES): C=CC/N=C1\SCC(=O)N1S(=O)(=O)c1ccccc1
InChIKey: KLGULDDWXYYMFR-SEYXRHQNSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.37, ALogP 1.49, HBA 5, HBD 0, PSA 66.81, QED 0.79
Compound (SMILES): COc1cccc2c1OCC/C2=N\NC(=O)COc1ccc(C)cc1
InChIKey: OWLWYEQYQPEBIX-CAPFRKAQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.38, ALogP 2.69, HBA 5, HBD 1, PSA 69.15, QED 0.85