lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1CN=C2N(C[C@H](C)NC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21
InChIKey: OOZXTLWQSZUDRN-QUURXOELSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 454.66, ALogP 4.18, HBA 5, HBD 2, PSA 68.17, QED 0.59
Compound (SMILES): COCC(=O)Nc1cc(C)cn(Cc2ccccc2Cl)c1=O
InChIKey: NAXXUJLOWDMUON-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.78, ALogP 2.44, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIKey: SDTCKLROTYTSPK-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.39, ALogP 3.08, HBA 4, HBD 2, PSA 90.19, QED 0.82
Compound (SMILES): Br.CC(Oc1ccccc1)C(=O)NN1Cc2ccccc2C1=N
InChIKey: RZRKQXKVRYZPEI-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 295.34, ALogP 2.33, HBA 3, HBD 2, PSA 65.42, QED 0.91
Compound (SMILES): CN(C)Cc1cc(CCNC(=O)c2ccc(Cl)cc2)ccc1O
InChIKey: VFOIBQTXTFIORA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.83, ALogP 3.08, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): CCOc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2nsc(Cl)c2Cl)cc1
InChIKey: VCLONBYRGPOZAI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 532.49, ALogP 6.29, HBA 5, HBD 1, PSA 71.53, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VCQNQKOSBQOFMS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.49, ALogP 3.43, HBA 6, HBD 1, PSA 118.85, QED 0.39
Compound (SMILES): CCC(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccc(OC)cc1OC
InChIKey: CPZUYXAYTRWLPH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.46, ALogP 3.32, HBA 4, HBD 1, PSA 67.87, QED 0.8
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)no2)ccc1Cl
InChIKey: YIWOYEGEZZCVRX-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.86, ALogP 4.92, HBA 6, HBD 1, PSA 90.14, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)CS3)cc1OC
InChIKey: BPSALPITSPZGBE-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 464.57, ALogP 2.27, HBA 7, HBD 2, PSA 110.8, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)CCC(=O)c2ccc(C)cc2)cc1
InChIKey: BQPWLMYCWIZVAH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.16, HBA 2, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCCN1CCN(C2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IQXJVRJAURXOOR-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 399.99, ALogP 2.96, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): Cc1cc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc(C)c1OC(F)F
InChIKey: FBZPPHZBLBYRRW-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 462.53, ALogP 5.14, HBA 5, HBD 0, PSA 77.51, QED 0.57
Compound (SMILES): O=C(Cc1ccc(F)cc1)Oc1ccc(C(=S)N2CCCC2)cc1
InChIKey: YWUDJAQBGVXZBP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 343.42, ALogP 3.75, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1
InChIKey: XSWBFMBBLADHMS-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 265.31, ALogP 0.24, HBA 5, HBD 3, PSA 97.47, QED 0.73
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccco3)N(C)C2=S)cc1
InChIKey: GVQRVYCUSRAFGV-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.39, ALogP 3.28, HBA 4, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): O=C(Oc1ccccc1)N(c1ccccc1)c1ccccc1
InChIKey: XSJJNRDFIMCZRS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.33, ALogP 5.02, HBA 2, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCCOc1ccc(Cl)cc1CN1CCOCC1.Cl
InChIKey: IJRVKFOSOZGHLN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.77, ALogP 2.96, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(C)CNC(=O)c1cccc(NC(=O)CCc2ccccc2)c1
InChIKey: SWLRJJTZOMIQSO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 324.42, ALogP 3.64, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(N)c(C#N)c(-c3ccc(C(C)(C)C)cc3)c12
InChIKey: REHVFFROLQVHGZ-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 381.48, ALogP 5.15, HBA 5, HBD 1, PSA 80.52, QED 0.52
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12
InChIKey: HATGGZFNSXEADY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 266.35, ALogP 2.17, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): CCOC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: AARVTGUIEGZFIT-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 346.77, ALogP 2.36, HBA 7, HBD 0, PSA 79.01, QED 0.68
Compound (SMILES): COCCn1c(=S)[nH]c2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O
InChIKey: NZDQVNPKECPDSI-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 395.48, ALogP 2.9, HBA 5, HBD 1, PSA 67.33, QED 0.69
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCCC(CO)C2)c1C#N
InChIKey: XPMFPHBVDSPPTL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 0.68, HBA 7, HBD 2, PSA 133.75, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: PPLZYUFXKXIMSK-VMPITWQZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 335.45, ALogP 3.86, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): c1cnc2c(OCc3cn4cccnc4n3)cccc2c1
InChIKey: AJNDLLUAKCUAJR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: GUIWKJPLRVPTPU-LCYFTJDESA-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 296.28, ALogP 1.94, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: DJVDHCPOUXJFCP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.54, ALogP 2.88, HBA 6, HBD 1, PSA 88.48, QED 0.67
Compound (SMILES): CC(C)c1ccc(N(C(=O)c2ccco2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: NJGXLQREENWGGR-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 5926 nM (pChEMBL 5.230000019073486)
Descriptors: MW 431.54, ALogP 5.24, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): O=C(COc1ccccc1)Nc1c2c(nn1-c1ccccc1)C[S+]([O-])C2
InChIKey: CDRFPNHCJFDHTR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.43, ALogP 2.65, HBA 5, HBD 1, PSA 79.21, QED 0.7
Compound (SMILES): Cl.N=c1n(CCN2CCCC2)c2ccccc2n1CC(O)c1ccco1
InChIKey: CEZGAWNRKHUBDT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.43, ALogP 2.34, HBA 6, HBD 2, PSA 70.32, QED 0.72
Compound (SMILES): O=P(CCl)(Nc1ccccc1)C(Cl)(Cl)Cl
InChIKey: JJDFPQDQZUKICR-UHFFFAOYSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.94, ALogP 4.9, HBA 1, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCN3CCOCC3)sc2c2ccccc21
InChIKey: MXJJVVIFUYGGII-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.49, ALogP 2.3, HBA 6, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YYKXXMKEOWTYJK-HJWRWDBZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.31, ALogP 3.23, HBA 5, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): COCC(=O)Nc1nnc(Cc2ccc(OC)c(OC)c2)s1
InChIKey: FYRLDGZKWMHXOC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 323.37, ALogP 1.73, HBA 7, HBD 1, PSA 82.57, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCO)CC(O)CON=C2c3ccccc3-c3ccccc32)cc1
InChIKey: YAIYZBXJEQCEIX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 3.18, HBA 6, HBD 2, PSA 99.43, QED 0.34
Compound (SMILES): Cc1ccc(NC2=NCCCCC2)cc1.Cl
InChIKey: PDVMCFVZTZDFSY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 202.3, ALogP 3.38, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): C#CCOC(=O)c1ccccc1C(=O)OCC#C
InChIKey: NQXDCRARZBUWHX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 242.23, ALogP 1.27, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RWBRUCCWZPSBFC-RXRZZTMXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: PVIJATJBOZEYAB-VMPITWQZSA-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 400.53, ALogP 2.71, HBA 6, HBD 0, PSA 66.4, QED 0.66
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1cccs1
InChIKey: DVZVARLKXRHJHB-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 388.5, ALogP 4.37, HBA 5, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(C)C2
InChIKey: IVFLOMBMZSYNAC-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 417.53, ALogP 3.9, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccs1
InChIKey: CQQDLKUKLDQNJB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.85, ALogP 4.19, HBA 3, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=C(Cc1cccc2ccccc12)NN1C(=O)/C(=C\c2cccnc2)SC1=S
InChIKey: SEQRGEPIKUAELY-WOJGMQOQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.5, ALogP 3.71, HBA 5, HBD 1, PSA 62.3, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NN)cc1
InChIKey: LCIGOIAKGQKWHM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 380.45, ALogP 2.29, HBA 4, HBD 4, PSA 109.24, QED 0.29
Compound (SMILES): CCC(C)N1C(=O)c2ccccc2C1C(=O)NC1CCCCCC1
InChIKey: GVMCRXKWXABDIJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.46, ALogP 3.82, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCC(CC)C(=O)N1CCN(c2cccc(C)c2C)CC1
InChIKey: XMCUBFUPOUYDBX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 288.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCOC(=O)C(C(=O)NCc1ccc(F)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIKey: KQBQNFJKTCSLPX-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 418.77, ALogP 3.86, HBA 4, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): O=C1NCCN1C(=O)c1ccccc1F
InChIKey: PKGFNSYNKPGEGZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 208.19, ALogP 0.99, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnnn2C2CCCC2)cc1
InChIKey: UQGNOLXRTZGVSX-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 345.43, ALogP 2.72, HBA 7, HBD 1, PSA 89.77, QED 0.64
Compound (SMILES): O=C(CSc1nc(-c2ccccc2)nc2c1Cc1ccccc1O2)Nc1ccccc1
InChIKey: UTDRXYVQZWPOOA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.51, ALogP 5.57, HBA 5, HBD 1, PSA 64.11, QED 0.29
Compound (SMILES): CN1C(=S)N2CCCN2C1c1ccccc1
InChIKey: SAFCXZRPYXDXJO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.34, ALogP 1.84, HBA 2, HBD 0, PSA 9.72, QED 0.68
Compound (SMILES): O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccccc1
InChIKey: YBGCBNRKNJUBBH-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 367.4, ALogP 4.44, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): CCCc1ccc(C(=O)NNc2cc(Cl)ccc2Cl)cc1
InChIKey: AHUIXIWFTLAAOH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.22, ALogP 4.7, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): Cc1sc2nc3c(C(=O)N4CCCC4)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C
InChIKey: JEKWSVXAVSBYDR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.52, ALogP 3.7, HBA 7, HBD 1, PSA 91.98, QED 0.48
Compound (SMILES): CC(C)CNC(=O)COc1ccc(Sc2ccc(OCC(=O)NCC(C)C)cc2)cc1
InChIKey: HFNUQPLVHZCUEU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.6, ALogP 4.14, HBA 5, HBD 2, PSA 76.66, QED 0.51
Compound (SMILES): CS(=O)(=O)N(CC(N)=O)c1cccc(Br)c1
InChIKey: AVMRLZUOWLIZPW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.17, ALogP 0.7, HBA 3, HBD 1, PSA 80.47, QED 0.89
Compound (SMILES): Cc1ccc2occ(CN3CCN(Cc4ccccc4)CC3)c(=O)c2c1
InChIKey: CYVDIPIBMANUKY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.45, ALogP 3.42, HBA 4, HBD 0, PSA 36.69, QED 0.72
Compound (SMILES): CCn1nnc(-c2ccc(N)cc2)n1
InChIKey: XHJVWDBSIBURKF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 189.22, ALogP 0.94, HBA 5, HBD 1, PSA 69.62, QED 0.71
Compound (SMILES): CC(C)c1nc2cc(Cl)ccc2n(Cc2ccccc2)c1=O
InChIKey: MMMIJGKZYXXNTB-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 312.8, ALogP 4.22, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cnc3cc([N+](=O)[O-])ccc32)c(C)c1
InChIKey: WREMSRKQFIHZJT-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 331.35, ALogP 2.8, HBA 6, HBD 0, PSA 95.1, QED 0.54
Compound (SMILES): COc1ccc2sc(NC(=O)NC(=O)c3c(Cl)cccc3Cl)nc2c1
InChIKey: BHFHKLQXNGXXPN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.26, ALogP 4.57, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: VMHPBOHRGZRLKR-DHZHZOJOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 446.93, ALogP 3.54, HBA 5, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4ccc(Cl)cc4)nc(C)n3n2)cc1
InChIKey: JBGYQJPGHHEISZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.86, ALogP 3.17, HBA 7, HBD 1, PSA 90.52, QED 0.53
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: VTQGVLJZPVITEX-ZBWWXOROSA-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 579.7, ALogP 5.07, HBA 7, HBD 1, PSA 84.24, QED 0.31
Compound (SMILES): CC1=CC(C)=Nc2cc(C)ccc2N1.Cl
InChIKey: UCATVWSHVYMABF-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 186.26, ALogP 3.42, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): CC(C)c1cc(CN2CCN(C3CCCC3)C(CCO)C2)[nH]n1
InChIKey: RTJUEJCQVODECS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.48, ALogP 2.34, HBA 4, HBD 2, PSA 55.39, QED 0.84
Compound (SMILES): CCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: PRGRIIINWRKQGU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.49, ALogP 3.64, HBA 6, HBD 1, PSA 81.54, QED 0.51
Compound (SMILES): CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1nc(O)c2ccccc2n1
InChIKey: CBOCZVNGIAJALA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.53, ALogP 3.61, HBA 7, HBD 2, PSA 102.14, QED 0.61
Compound (SMILES): COC(=O)c1sccc1NC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: HVYKIPKWEJVBIE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 2356 nM (pChEMBL 5.630000114440918)
Descriptors: MW 336.37, ALogP 3.2, HBA 6, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GUFDSIDFMZNZRO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.7, ALogP 4.81, HBA 4, HBD 2, PSA 92.47, QED 0.4
Compound (SMILES): CCC(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: DBTWITIEVQBLEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.24, ALogP 1.31, HBA 5, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): O=C(CNC(=O)/C(=C\c1ccc(F)cc1)NC(=O)c1ccccc1)OCc1ccccc1
InChIKey: OIIGUBIRPLLJPL-PXLXIMEGSA-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 432.45, ALogP 3.46, HBA 4, HBD 2, PSA 84.5, QED 0.42
Compound (SMILES): COc1ccccc1CN(C)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: YZXSRKLIKSGENT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.46, ALogP 4.43, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1cccc(OC)c1C1=NC(C)(C)CO1
InChIKey: ROAVQVZZFABISD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 235.28, ALogP 2.26, HBA 4, HBD 0, PSA 40.05, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NCc1ccco1
InChIKey: HLIJKXVZJWEDPZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 353.47, ALogP 2.74, HBA 4, HBD 2, PSA 74.91, QED 0.49
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1
InChIKey: BXKWITAKLZCLFR-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 331.38, ALogP 4.41, HBA 5, HBD 0, PSA 53.08, QED 0.54
Compound (SMILES): COc1cccc(C2CC(c3ccccc3Cl)n3nnnc3N2)c1
InChIKey: WVORCEUKIZMATP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.8, ALogP 3.48, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): COc1ccc(C2(CNC(=O)c3cccc([N+](=O)[O-])c3)CCOCC2)cc1OC
InChIKey: PHFPIKQIKVSKGR-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.43, ALogP 3.09, HBA 6, HBD 1, PSA 99.93, QED 0.57
Compound (SMILES): Cc1cccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: SGFPEIVTATYWCH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.39, ALogP 0.19, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIKey: PONOHZQTZBEKML-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 505.64, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIKey: XJUGRFVWBCQOFL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.7, ALogP 2.24, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1
InChIKey: SUPJZLDXQBQZKM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 307.31, ALogP 0, HBA 10, HBD 1, PSA 125.19, QED 0.76
Compound (SMILES): COCCOC(=O)C1=C(C)NC(=O)NC1c1ccco1
InChIKey: CHKOFEIEKKWCRJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.28, ALogP 1.1, HBA 5, HBD 2, PSA 89.8, QED 0.62
Compound (SMILES): CCN1CCN(C(=O)CCc2nnc(CCCCc3ccccc3)o2)[C@@H](C)C1=O
InChIKey: XBNNCTULZNYHKU-KRWDZBQOSA-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 398.51, ALogP 2.65, HBA 5, HBD 0, PSA 79.54, QED 0.61
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1C
InChIKey: UJCIPDXIDCSKPT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.56, ALogP 5.21, HBA 5, HBD 1, PSA 58.97, QED 0.4
Compound (SMILES): Cc1c2c(nc3c(C)cccc13)OC(C)C2
InChIKey: GHSCUKABNMKFNW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 213.28, ALogP 3.18, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N1CCN(C(=O)c2ccco2)CC1.Cl
InChIKey: UOKBEKIYWOTGOP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.48, ALogP 2.42, HBA 7, HBD 0, PSA 80.29, QED 0.61
Compound (SMILES): CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OC
InChIKey: QEFKKXACUZZJHN-GXDHUFHOSA-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 369.44, ALogP 4.72, HBA 5, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): CN(NC(=O)c1ccccc1F)c1ncccc1[N+](=O)[O-]
InChIKey: NLGHRWMESSVOQS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 290.25, ALogP 1.91, HBA 5, HBD 1, PSA 88.37, QED 0.69
Compound (SMILES): O=C(CSc1ccccc1C(=O)O)NCc1ccc(Cl)cc1
InChIKey: UCBWPJDQXPJJKU-UHFFFAOYSA-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 = 17370 nM (pChEMBL 4.760000228881836)
Descriptors: MW 335.81, ALogP 3.45, HBA 3, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCc1nn(CC(=O)NCCCN2CCCC2=O)c(=O)c2cc3sccc3n12
InChIKey: CVOCYULDCOVZFK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 401.49, ALogP 1.4, HBA 7, HBD 1, PSA 88.71, QED 0.61
Compound (SMILES): O=C(CN(C(=O)CCC(=O)Nc1ccccn1)c1ccc(F)cc1)NCc1ccco1
InChIKey: GVLHPLNNXOPCQE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.43, ALogP 2.88, HBA 5, HBD 2, PSA 104.54, QED 0.55
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2cc4ccccc4oc2=O)CS(=O)(=O)C3)cc1
InChIKey: NWWQNYMIZHUQHX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.46, ALogP 2.67, HBA 8, HBD 1, PSA 120.5, QED 0.47
Compound (SMILES): COCCN(C(S)=Nc1c(C)cccc1C)C(C)c1cccs1
InChIKey: MEUGQKQALBAUOQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.54, ALogP 4.99, HBA 3, HBD 1, PSA 24.83, QED 0.45