lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: IUUGJCFQBVTYNU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.41, ALogP 2.8, HBA 4, HBD 0, PSA 42.01, QED 0.82
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: ODKJNDZJSUHIOT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.52, ALogP 1.1, HBA 5, HBD 2, PSA 112.65, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)O)cc1-n1c(C)ccc1-c1ccccc1
InChIKey: OIGYXRNIUFONEU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.35, ALogP 4.46, HBA 2, HBD 1, PSA 42.23, QED 0.77
Compound (SMILES): CC1(C)OC2CC(=O)OC[C@@]23C1CC(=O)[C@]1(C)C3CC[C@@]2(C)C(c3ccoc3)OC(=O)C3O[C@@]321
InChIKey: KBDSLGBFQAGHBE-TZSWAVRISA-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 470.52, ALogP 3.14, HBA 8, HBD 0, PSA 104.57, QED 0.46
Compound (SMILES): CCOc1cc(CNC(=O)C2COc3ccccc3C2)cc(OCC)c1OCC
InChIKey: XONNTOUTIYFPJB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.49, ALogP 3.75, HBA 5, HBD 1, PSA 66.02, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIKey: IDAATCHIBBPWEW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 363.44, ALogP 2.45, HBA 4, HBD 2, PSA 91.5, QED 0.85
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccc(Cl)cc1)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JNIKIQUAUWKOGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 450.2, ALogP 3.32, HBA 5, HBD 2, PSA 97.39, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)CSc2nc(C3CC3)nc3ccccc23)c1
InChIKey: CGKGDAQHVNJJNE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.48, ALogP 4.2, HBA 5, HBD 2, PSA 83.98, QED 0.49
Compound (SMILES): Cc1cccc(NNC(=O)c2c(F)cccc2Cl)c1
InChIKey: DFCUPGZELSRPSK-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.71, ALogP 3.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(Cc1c(F)cccc1Cl)Nc1ncc([N+](=O)[O-])s1
InChIKey: NXKIMXJJWOXMMH-UHFFFAOYSA-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 315.71, ALogP 3.03, HBA 5, HBD 1, PSA 85.13, QED 0.69
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: TXRNKHZZSWTNJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 510.62, ALogP 3.5, HBA 8, HBD 2, PSA 97.82, QED 0.34
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)o1
InChIKey: AUKFHJUWASORBO-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.47, ALogP 2.89, HBA 7, HBD 1, PSA 92.45, QED 0.68
Compound (SMILES): CCOc1ccc(-n2cnnn2)cc1S(=O)(=O)Nc1c(C)cccc1C
InChIKey: GPUYYZSCJGIBPZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.44, ALogP 2.48, HBA 7, HBD 1, PSA 99, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIKey: ACXISMTZQYAZDW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 325.37, ALogP 2.32, HBA 6, HBD 1, PSA 81.41, QED 0.78
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
InChIKey: BFRIUDDJWSNAFI-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 3.19, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): O=C1c2cccnc2C(Nc2ccc(Cl)cc2)N1Cc1cccs1
InChIKey: QQIACMOUNKLFJC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.85, ALogP 4.56, HBA 4, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(CSc1nncs1)NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ZGUBPYSVACKTRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.4, ALogP 1.75, HBA 8, HBD 2, PSA 102.44, QED 0.81
Compound (SMILES): O=C(CSCc1c(F)cccc1Cl)NCc1cccnc1
InChIKey: RUGGAHNQRIJPDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.81, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)NCC2CCCO2)cc1
InChIKey: OOKFHUKSIOEQNQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.43, ALogP 2.68, HBA 5, HBD 1, PSA 81.7, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCc3ccccc32)ccc1F
InChIKey: PIPXELLYISJNMR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.42, ALogP 4.11, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CN(NC(=O)c1ccccc1)c1nc2ccccc2nc1C(F)(F)F
InChIKey: APBQDWKUBBNJPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 346.31, ALogP 3.43, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)cc1
InChIKey: UZKNCSXEPKVDML-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.43, ALogP 2.36, HBA 6, HBD 2, PSA 112.74, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S
InChIKey: RDJKMVNGMRPGAI-QPEQYQDCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 379.85, ALogP 3.89, HBA 5, HBD 1, PSA 70.75, QED 0.64
Compound (SMILES): CCCCN(CCCC)C1=C(C(=O)c2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIKey: JSBJOAJMIVOQGN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 426.58, ALogP 4.77, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): COc1ccc2c(C)c(CCC(=O)NCc3ccc(C)cc3)c(=O)oc2c1
InChIKey: SIPDPVMUXHMZFL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.43, ALogP 3.67, HBA 4, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CCc1ccc(CNC(=O)COc2cc(=O)n(CC)c3ccccc23)cc1
InChIKey: FGJSLVFNVFWINB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.45, ALogP 3.28, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CCN(Cc1nc(O)c2cc(OC)c(OC)cc2n1)C(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: WVSAMNSJMLSCDW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.54, ALogP 2.27, HBA 8, HBD 1, PSA 122.16, QED 0.53
Compound (SMILES): CCNc1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: MMOZOKQVYJROPM-CQSZACIVSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.41, ALogP 2.46, HBA 7, HBD 1, PSA 81.93, QED 0.76
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(Cl)ccc1OC
InChIKey: ZBUXWFUXDPHRGA-UHFFFAOYSA-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 347.85, ALogP 4.46, HBA 3, HBD 1, PSA 46.5, QED 0.89
Compound (SMILES): COc1ccc(C2CC(c3ccc4ccccc4c3OC(C)=O)=NN2C(=O)/C=C/c2ccccc2)cc1
InChIKey: AHTBDFHCCSXSGJ-XDHOZWIPSA-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 490.56, ALogP 6.16, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): Cc1cc2c(N)cccc2nn1
InChIKey: HOJQDQQMHMVETF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 159.19, ALogP 1.52, HBA 3, HBD 1, PSA 51.8, QED 0.59
Compound (SMILES): CCOC(=O)c1cccnc1NC(=O)c1ccccc1
InChIKey: SJRCBWAFYROSPB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.29, ALogP 2.51, HBA 4, HBD 1, PSA 68.29, QED 0.87
Compound (SMILES): COc1ccc(C(=O)N2CC(=O)Nc3ccc(C)cc3C2c2ccccc2)cc1
InChIKey: FCKJKCCHURNIAY-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.45, ALogP 4.19, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: ZKJBAXKMFZMTHC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.43, ALogP 5.53, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(NCC1CCCO1)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)N3CCCCC3)cc12
InChIKey: QEODNRBKUXOGQS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.59, ALogP 3.11, HBA 7, HBD 2, PSA 95.91, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)CSCc2ccccc2)c1
InChIKey: UZVKWVQHDLIPHI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.39, ALogP 3.76, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COC(=O)Nc1n[nH]c(Sc2ncc(C(F)(F)F)cc2Cl)n1
InChIKey: JNLKVKXYHXPDLS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 353.71, ALogP 3.2, HBA 6, HBD 2, PSA 92.79, QED 0.88
Compound (SMILES): O=C(O)C1CCCCC1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: URCMCAGJCXKTIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.39, ALogP 2.72, HBA 2, HBD 3, PSA 82.19, QED 0.79
Compound (SMILES): CCCCNC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2
InChIKey: NPRYPYUTSMWYGE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 340.38, ALogP 3.2, HBA 4, HBD 2, PSA 76.66, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: QSCIQOASMGRKDL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.52, ALogP 2.77, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: HTKBDHQLFUZYIU-UHFFFAOYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 483.89, ALogP 4.24, HBA 7, HBD 2, PSA 144.19, QED 0.31
Compound (SMILES): O=C(CCn1c(=S)[nH]c2ccccc2c1=O)NCCCN1CCCC1=O
InChIKey: XSBNPJOARLGOQU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.47, ALogP 1.58, HBA 5, HBD 2, PSA 87.2, QED 0.57
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1
InChIKey: NRDAHWVAKMEMEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.35, ALogP 4.19, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCCCN1CCOCC1)C(=O)c1cccnc1O2
InChIKey: JQHYXOFIAVECGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 1.98, HBA 6, HBD 1, PSA 84, QED 0.73
Compound (SMILES): O=C1c2ccccc2NC2=NCCCN12
InChIKey: YBDKSPSOTVXJEP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 201.23, ALogP 1.31, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1nc(-c2ccccc2OCC)oc1C)CCCC3
InChIKey: HXJXFGQZXAYWEI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 521.64, ALogP 6.13, HBA 8, HBD 1, PSA 95.59, QED 0.28
Compound (SMILES): Cc1cc(C)cc(NC(S)=Nc2cccc3ccccc23)c1
InChIKey: CCYJSXHMSHDUOZ-UHFFFAOYSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.43, ALogP 5.49, HBA 1, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc2cc(CN(CC3COCCO3)S(=O)(=O)c3ccc(Cl)cc3)c(O)nc2c1
InChIKey: DUZGEINFFUFFGA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.95, ALogP 3.21, HBA 7, HBD 1, PSA 98.19, QED 0.56
Compound (SMILES): O=C(O)CSc1nnc(-c2cccs2)n1-c1ccc(Cl)cc1
InChIKey: FYKCZPIJMWHZSS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.84, ALogP 3.83, HBA 6, HBD 1, PSA 68.01, QED 0.71
Compound (SMILES): Fc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIKey: BUSKJINUTRECTE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.8, ALogP 4.69, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: DIUBWUKCAZATLD-UHFFFAOYSA-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 380.38, ALogP -0.03, HBA 7, HBD 2, PSA 130.88, QED 0.32
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccccc3)c2)cc1
InChIKey: RXEMTEJGRQJYOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.43, ALogP 4.27, HBA 3, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc3ccccc3o2)c1
InChIKey: XZPYUJYIBAXLIJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.31, ALogP 3.7, HBA 4, HBD 1, PSA 60.7, QED 0.8
Compound (SMILES): Cn1cnnc1SC1c2cccc3cccc(c23)C1NS(=O)(=O)c1ccccc1
InChIKey: FGWXANCJYIKIKW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.54, ALogP 3.83, HBA 6, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccccc1F
InChIKey: SKSOSJCOZZSSJD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 420.51, ALogP 3.58, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CC(=O)NCCC(=O)Nc1nc(C)c(Cc2ccc3c(c2)OCO3)s1
InChIKey: MLIOPWNNAAGJAR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.42, ALogP 2.24, HBA 6, HBD 2, PSA 89.55, QED 0.82
Compound (SMILES): CN(C)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: DYYXJLQAQYUAFV-FNORWQNLSA-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 276.34, ALogP 1.5, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)CNS(=O)(=O)c2cccc(Cl)c2)c(=O)n(C)c1=O
InChIKey: MJUSUKVTGOPIHF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.85, ALogP -0.98, HBA 10, HBD 2, PSA 159.56, QED 0.41
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1
InChIKey: RXSUMAGPQLGHHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.6, ALogP 5.55, HBA 5, HBD 1, PSA 92.78, QED 0.3
Compound (SMILES): COc1ccc(CNC(=O)CCn2c(=O)c3cccn3c3ccc(F)cc32)cc1OC
InChIKey: NVABUICREIHKOU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.44, ALogP 3.12, HBA 6, HBD 1, PSA 73.97, QED 0.5
Compound (SMILES): Cc1cccc(-n2ncc3c(N4CCC(C)CC4)ncnc32)c1
InChIKey: UYGCPQAXLXDRDY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.4, ALogP 3.36, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1)c1nsc2ccccc12
InChIKey: BEENBWJMBKIXDE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 476.99, ALogP 5.16, HBA 5, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnc(Cl)c(Cl)c1
InChIKey: MDHVSJFVNXZDHJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.31, ALogP 3.9, HBA 6, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)N2CCc3cc(CNC(=O)CSc4ccccc4)ccc32)cc1
InChIKey: KLNYPGXBRGSOJN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 416.55, ALogP 4.61, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): COCC(O)CSc1[nH]c(C)nc1[N+](=O)[O-]
InChIKey: WKFNVEYGFFSVQG-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 247.28, ALogP 0.73, HBA 6, HBD 2, PSA 101.28, QED 0.44
Compound (SMILES): COc1ccc(N2CC(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)CC2=O)cc1OC
InChIKey: QVYWACRTUPRVBG-UHFFFAOYSA-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 487.58, ALogP 2.41, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)N2CC(C)CC(C)C2)o1
InChIKey: TXUAHRYSNNTKER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.47, ALogP 3.34, HBA 6, HBD 0, PSA 68.46, QED 0.76
Compound (SMILES): CN(C)c1ncc(S(=O)(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)n1
InChIKey: XJIILUDROTYKRH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.31, ALogP 4.35, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): Fc1ccc(Cn2nnc(-c3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: JYUWYMRQYDRUPM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.4, ALogP 2.36, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): CCOC(=O)COc1cc2c(C(=O)OCC)c(C)oc2cc1Br
InChIKey: UALQJXCAPFMCDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.21, ALogP 3.62, HBA 6, HBD 0, PSA 74.97, QED 0.71
Compound (SMILES): Cc1cccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)c1
InChIKey: UZTZGPAVBURFRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.38, ALogP 2.52, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CCn1nnc2cc(C(=O)NCCc3ccccc3F)ccc21
InChIKey: RIXDBEDBBRUQCH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.35, ALogP 2.56, HBA 4, HBD 1, PSA 59.81, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(CC)C(=O)N2)cc1
InChIKey: SRTNLWOMFUGTBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 377.42, ALogP 1.57, HBA 6, HBD 2, PSA 113.93, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(O)n3nc(-c4ccc(F)cc4)cc3n2)cc1
InChIKey: DUKUYCGQPVOCKR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.31, ALogP 3.82, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1cc(-c2cccs2)on1
InChIKey: WABWAHVYIZLHOP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 4.04, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CCC(C)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1
InChIKey: CAHDAIQLPLVTBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.42, ALogP 2.68, HBA 5, HBD 1, PSA 76.13, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3O)[nH]n2)cc1OC
InChIKey: OTKNUZGIYOGZFI-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 3.47, HBA 4, HBD 2, PSA 67.37, QED 0.77
Compound (SMILES): CC(=O)N(c1ccc(Cl)cc1)c1nc(C)cc(C)c1C#N
InChIKey: SUFKSCDLXROBJB-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.76, ALogP 3.91, HBA 3, HBD 0, PSA 56.99, QED 0.84
Compound (SMILES): O=C(Nc1nc2ccc(SC(F)F)cc2s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: NWWMRIPGYFOSSL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 502.55, ALogP 5.24, HBA 7, HBD 1, PSA 93.2, QED 0.34
Compound (SMILES): Cc1cccc2cc(-c3nc4c(C)cccn4c3NCc3ccco3)c(O)nc12
InChIKey: JWFXCQXVIOEJSF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.44, ALogP 5.08, HBA 6, HBD 2, PSA 75.59, QED 0.45
Compound (SMILES): CSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: UQZKCJPCZRJXRR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.92, ALogP 2.13, HBA 7, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): COc1ccc(C(c2c(O)ncnc2O)c2c(O)ncnc2O)cc1
InChIKey: WRWXLLYADZBQOB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.31, ALogP 1.28, HBA 9, HBD 4, PSA 141.71, QED 0.55
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCC(C)CC1
InChIKey: DLJVHIZTRQZMQR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.6, ALogP 2.23, HBA 7, HBD 2, PSA 110.41, QED 0.63
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCN1C(=O)c1cccs1
InChIKey: NXPZWDVKRYGVPS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.42, ALogP 1.12, HBA 5, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): COc1cccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1
InChIKey: PZEQQXWOZXGRGT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.46, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.32
Compound (SMILES): CC1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)CC(C)O1
InChIKey: RCUIPEGQWTXKNY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.34, ALogP 4.21, HBA 3, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2cc(N3C(=O)Nc4ccccc4N3O)[nH]n2)c1
InChIKey: VYKIUJPGAHCYBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.37, ALogP 3.26, HBA 6, HBD 3, PSA 102.95, QED 0.65
Compound (SMILES): CCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)CS2
InChIKey: AFKZDDSWLHBPMB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.48, ALogP 3.85, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): NNc1nncn1N
InChIKey: ZJJADRZINPLZGS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 114.11, ALogP -1.72, HBA 6, HBD 3, PSA 94.78, QED 0.3