lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(-c2nnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)n2C)cs1
InChIKey: MRFACWMBCANFQQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.34, ALogP 4.28, HBA 7, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCOCC1
InChIKey: PEOJDOSJXWEPNF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 459.34, ALogP 2.89, HBA 4, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: WVLWGGWALYHEGG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.39, ALogP 4.56, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): Clc1ccc(CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: BNQFTHSENRSCHW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 313.81, ALogP 4.48, HBA 4, HBD 0, PSA 38.67, QED 0.67
Compound (SMILES): Cc1ccccc1Cn1ccc(-c2ccc(Cl)cc2)c(C#N)c1=O
InChIKey: UVEHOFRZQIMPHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.81, ALogP 4.4, HBA 3, HBD 0, PSA 45.79, QED 0.71
Compound (SMILES): COC(C(=O)NNC(=O)CCc1ccccc1)c1ccccc1
InChIKey: WBVUFHPXWDASGT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.37, ALogP 2.15, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCCCC4)ncn3n2)cc1
InChIKey: TVJQQLLOBNAYEV-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.41, ALogP 1.58, HBA 7, HBD 0, PSA 81.73, QED 0.7
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2ccc(Br)cc2c1=O)NCc1ccccn1
InChIKey: LJHPNNCELDRYBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.33, ALogP 3.31, HBA 5, HBD 2, PSA 79.78, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccco2)cc1
InChIKey: VXWHOZJPTAJJBJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.48, ALogP 3.87, HBA 8, HBD 2, PSA 115.19, QED 0.4
Compound (SMILES): CCOC(=O)COc1cnc2ccccc2n1
InChIKey: YPFVSBHRQLJLBC-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 232.24, ALogP 1.57, HBA 5, HBD 0, PSA 61.31, QED 0.75
Compound (SMILES): Cc1nc(N(CCO)C2CCCCC2)c2nnn(Cc3ccccc3)c2n1
InChIKey: YYFLBSBQMIOTAQ-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 366.47, ALogP 2.71, HBA 7, HBD 1, PSA 79.96, QED 0.72
Compound (SMILES): CN(c1ccc(C(=O)NCc2ccncc2)cc1)S(C)(=O)=O
InChIKey: ASEYBRXXAPRMGU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.39, ALogP 1.41, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): Cc1cccc2cc3c(N)c(C(=O)N4CCCc5ccccc54)sc3nc12
InChIKey: BKSXTLAKKAGZAN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.48, ALogP 4.93, HBA 4, HBD 1, PSA 59.22, QED 0.51
Compound (SMILES): O=C(NC(=S)N1CCN(C/C=C/c2ccccc2)CC1)c1ccc(Cl)nc1
InChIKey: BRDRJVRTIZIWFA-QPJJXVBHSA-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 400.94, ALogP 3.08, HBA 4, HBD 1, PSA 48.47, QED 0.63
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn3ccsc3n2)n1-c1ccccc1
InChIKey: FTDFADXWYPPYTB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.49, ALogP 4.39, HBA 7, HBD 0, PSA 52.19, QED 0.34
Compound (SMILES): Nc1cccc2c1=NC1(CCCCC1)[N+]=2[O-]
InChIKey: ZONRWCNYSIYWPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.27, ALogP 0.55, HBA 3, HBD 1, PSA 64.45, QED 0.39
Compound (SMILES): COc1cc(C=O)ccc1OC(=O)c1ccncc1
InChIKey: HVTQIGWNGJQCHD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 257.25, ALogP 2.12, HBA 5, HBD 0, PSA 65.49, QED 0.48
Compound (SMILES): O=C(Nc1cccc(F)c1)/C(=C\c1cccnc1)NC(=O)c1cccs1
InChIKey: GSQFYYVNRFVSDN-MHWRWJLKSA-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 367.4, ALogP 3.69, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CCc1cc2c(NC(Cc3ccccc3)C(=O)O)ncnc2s1
InChIKey: JKCVGZRZNDGRMG-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 327.41, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccc(Cl)cc1
InChIKey: UPKMMWQBGWXLHN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 323.79, ALogP 3.96, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1
InChIKey: MBSMDLKJGIFUQK-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 445.61, ALogP 3.9, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(CNC(=O)c2ccccc2F)o1
InChIKey: QUCZRGDIIDQMCT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.46, ALogP 3.27, HBA 7, HBD 2, PSA 106.35, QED 0.5
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCCO2
InChIKey: XCMFACYVJLVWJL-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 312.35, ALogP 2.82, HBA 5, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): COc1ccc(COC(=O)Nc2cc3c(C(F)(F)F)nn(C)c3s2)cc1
InChIKey: YSKRSHBYALGTMX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.37, ALogP 4.41, HBA 6, HBD 1, PSA 65.38, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PUDYGJOZRXWWGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.33, ALogP 2.97, HBA 4, HBD 2, PSA 93.5, QED 0.63
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCO2)Cc1nc(O)c2ccccc2n1
InChIKey: LKXUWZZXBNQMRT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.4, ALogP 2.52, HBA 7, HBD 2, PSA 96.81, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(OCCN2CCOCC2)cc1)C(=O)Nc1ccccc1F
InChIKey: ZBKCAMBXRWKIKG-OBGWFSINSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 395.43, ALogP 3.08, HBA 5, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): C=CCn1c(C)cc(C(=O)CSc2nnc(Cc3ccccc3)o2)c1C
InChIKey: KTUBBMAWJMTAIJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.47, ALogP 4.24, HBA 6, HBD 0, PSA 60.92, QED 0.34
Compound (SMILES): Cc1sc2nc(C3CC3)nc(N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)c2c1C
InChIKey: VRAXVVSKWLVQCV-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 446.57, ALogP 3.84, HBA 6, HBD 0, PSA 66.4, QED 0.61
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1cccc(Br)c1
InChIKey: AWGFHIUSEVIVOF-MDWZMJQESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.25, ALogP 3.26, HBA 6, HBD 1, PSA 105.21, QED 0.42
Compound (SMILES): Cc1cc(NCc2ccc(F)cc2Cl)n2nnnc2n1
InChIKey: WEJUXUFYLJZGLE-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 292.71, ALogP 2.23, HBA 6, HBD 1, PSA 68, QED 0.8
Compound (SMILES): CN(C)C(=O)c1snnc1-c1ccccc1
InChIKey: GCBZZUUQWDUVQZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 233.3, ALogP 1.91, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(=NNc2nc(C)cc(O)n2)CC1
InChIKey: TXQFMPMCUNJQBE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 293.33, ALogP 1.51, HBA 7, HBD 2, PSA 99.94, QED 0.82
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1cc(Br)ccc1Cl
InChIKey: QRIPZXPNVXLYLS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.64, ALogP 3.5, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=C1CC2(CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)Oc2ccccc21
InChIKey: PAMXRWNNLHDLFT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.42, ALogP 3.38, HBA 4, HBD 1, PSA 79.47, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3o2)c1
InChIKey: LASBZFCWCBPRBR-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 372.45, ALogP 3.72, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1csc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)n1
InChIKey: FQWJUDUODWURJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.32, ALogP 1.81, HBA 7, HBD 1, PSA 102.95, QED 0.68
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccccc1
InChIKey: SMRYVDGDSBICPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 547.63, ALogP 2.68, HBA 6, HBD 1, PSA 113.09, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2C)c1
InChIKey: UOSJYDWHBBYCAJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 544.75, ALogP 3.79, HBA 8, HBD 1, PSA 82.42, QED 0.45
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)Nc1ccc(N2CCOCC2)cc1
InChIKey: YWCVLYZGGQSJBJ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 459.57, ALogP 2.12, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): S=C(NCCc1ccccc1)NCc1ccccc1Cl
InChIKey: GIUCIXIKCLJEDM-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 304.85, ALogP 3.55, HBA 1, HBD 2, PSA 24.06, QED 0.83
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)NCC1CCCO1
InChIKey: KDUULBCCBTWWAL-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 401.41, ALogP 3.53, HBA 6, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): O=C(NNC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccc(F)cc1
InChIKey: GYBYESISOATIHE-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 341.34, ALogP 2.25, HBA 3, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3c(C)nn(-c4ccccc4)c3Cl)n2)cc1
InChIKey: BMQKHZVQKMADEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.91, ALogP 5.52, HBA 5, HBD 1, PSA 59.81, QED 0.48
Compound (SMILES): CN(C)CCC(O)(c1ccccc1)c1ccccc1.Cl
InChIKey: GZMOASZPKWHMEZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 255.36, ALogP 2.87, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.CS(=O)(=O)O
InChIKey: OYKXYDYQFGMEKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.43, ALogP 4.17, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): O=C(O)c1ccn(COc2ccc(Br)cc2)n1
InChIKey: WAFIUYIGAYJRJS-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 297.11, ALogP 2.38, HBA 4, HBD 1, PSA 64.35, QED 0.94
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)C(C)C)c([S+](C)[O-])s1
InChIKey: JZJQELXYTPSLTE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.42, ALogP 1.45, HBA 6, HBD 0, PSA 83.5, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(Cl)c2)nc1
InChIKey: TYRNBNMNHGWMJA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccc(Cn2nc3c(cc2=O)CCc2ccccc2-3)cc1
InChIKey: QEWBVSKCARMUHW-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 302.38, ALogP 3.37, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCc2ccc3c(c2)OCO3)c1
InChIKey: PKGMYPWPEMLYOL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.33, ALogP 2.94, HBA 4, HBD 2, PSA 76.66, QED 0.85
Compound (SMILES): CCCNC(=O)/C(C#N)=C1\N=C(NC(=O)c2ccco2)c2ccccc21
InChIKey: SVALZXPCOHKGQG-PEZBUJJGSA-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 348.36, ALogP 2.23, HBA 5, HBD 2, PSA 107.49, QED 0.65
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)c1ccc([N+](=O)[O-])o1)c1ccccc1
InChIKey: PYFQZLLAZIAATP-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 410.38, ALogP 4.04, HBA 7, HBD 1, PSA 120.91, QED 0.35
Compound (SMILES): CC1(C)Cc2c(sc3ncn4nc(CCC(=O)O)c(=O)nc4c23)CO1
InChIKey: JYIQDPMEYZRNMH-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 360.4, ALogP 1.57, HBA 8, HBD 1, PSA 106.68, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cccc3c2C(=O)N(c2ccc(OC)cc2)C3)CC1
InChIKey: XINSMRKQRPCGCW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.5, ALogP 3.21, HBA 5, HBD 1, PSA 88.18, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3c(=O)n(C)c4ccccc4c3n2C)CC1
InChIKey: FPMHUELFCMTUJR-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 430.51, ALogP 3, HBA 6, HBD 0, PSA 59.71, QED 0.5
Compound (SMILES): Cc1cc(OC(C(=O)O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: PKNZZFJXWYSIPV-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 414.46, ALogP 5.21, HBA 4, HBD 1, PSA 76.74, QED 0.44
Compound (SMILES): CCc1nc2ccccc2n(CCOCCn2c(=O)c(CC)nc3ccccc32)c1=O
InChIKey: ZOXXXVIOKRHQFP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.5, ALogP 2.95, HBA 7, HBD 0, PSA 79.01, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)c(OC)c1
InChIKey: MJGQAKBWDRQIIR-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 471.56, ALogP 2.99, HBA 10, HBD 1, PSA 100.27, QED 0.39
Compound (SMILES): CCCOC1OC(=O)c2c1ccc(OC)c2OC
InChIKey: DYBVVSHEQOSTBT-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 252.27, ALogP 2.3, HBA 5, HBD 0, PSA 53.99, QED 0.75
Compound (SMILES): OC1/C(=C/c2ccccc2F)N2CCC1CC2
InChIKey: UKKVANDFEBKGCK-LCYFTJDESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.29, ALogP 2.25, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCNC(=S)NC(=O)c1ccccc1Br
InChIKey: XKGXJYULYOXNIA-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 315.24, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)n1
InChIKey: UPSLVUGVWKDTJR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.5, ALogP 3.18, HBA 8, HBD 2, PSA 110.52, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)CCC(=O)O)ccc1-2
InChIKey: OGEHRJGGAPTCDE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.4, ALogP 2.86, HBA 4, HBD 4, PSA 132.8, QED 0.46
Compound (SMILES): CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1
InChIKey: WKVHBNOJINAGIT-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 330.45, ALogP 4.35, HBA 4, HBD 2, PSA 54.27, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2ccccc21
InChIKey: PWMLTDZXAYBHCF-PFONDFGASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.44, ALogP 2.88, HBA 4, HBD 0, PSA 52.98, QED 0.74
Compound (SMILES): Cc1ccc(Nc2nc(C3CC3)cs2)cc1
InChIKey: JTILLJJRJYGQQA-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 230.34, ALogP 4.07, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1C(=O)N1N=C(c2ccccc2)CC1c1ccccc1O
InChIKey: ZHGXLDPTDDKQEI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 4.08, HBA 4, HBD 2, PSA 90.2, QED 0.71
Compound (SMILES): CN(C)c1nc(NCc2ccccc2)nc(Oc2ccc(O)nn2)n1
InChIKey: AHTZZBZOIURWJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.36, ALogP 1.84, HBA 9, HBD 2, PSA 109.18, QED 0.69
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: DIGPEQAGZSJXRL-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 412.47, ALogP 3.07, HBA 6, HBD 2, PSA 110.28, QED 0.59
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)c(Br)c1C
InChIKey: PIAPEILCXSUDKS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.27, ALogP 2.91, HBA 6, HBD 1, PSA 73.58, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccc(Cl)c(Cl)c1
InChIKey: DJGNJJWNPCCCDA-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 505.2, ALogP 4.95, HBA 4, HBD 2, PSA 76.66, QED 0.43
Compound (SMILES): COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NC2=NCCS2)c1
InChIKey: QTKBESLEIXTVSR-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 439.95, ALogP 3.01, HBA 6, HBD 1, PSA 88.07, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)Nc2ccc(C(N)=O)cc2)CC1
InChIKey: AHACIFRSOWZBTH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 0.4, HBA 4, HBD 2, PSA 109.57, QED 0.83
Compound (SMILES): CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: CVVXOVVAPZYCEX-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 416.91, ALogP 1.26, HBA 7, HBD 1, PSA 79.16, QED 0.68
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccn3)n2)s1
InChIKey: ROAQTVUIVUPRIF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.45, ALogP 4.06, HBA 7, HBD 2, PSA 79.8, QED 0.73
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)OCC(=O)c1ccccc1
InChIKey: DCRDJZODWRGRCU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 293.32, ALogP 3.14, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)NC(=O)NCc1ccccc1
InChIKey: GGMUDYUNPUYRHK-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 397.66, ALogP 3.51, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: CRHQHLMRJUQWJD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.54, ALogP 3.96, HBA 6, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCCC(c2ccccc2)C1
InChIKey: HGOXDUCHIOIWFR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.35, ALogP 3.85, HBA 1, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)N2CCCC(c3nc(-c4ccc(C(C)C)cc4)no3)C2)cc1
InChIKey: FKEBCBMNYHEOPL-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 420.51, ALogP 5.28, HBA 5, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): COC(=O)c1cn(NC(=O)Cc2ccccc2Br)c(=O)c2ccccc12
InChIKey: PPIUBQPLKGACRN-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 415.24, ALogP 2.86, HBA 5, HBD 1, PSA 77.4, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2ccc(OC)c(OC)c2c(=O)s1
InChIKey: SCZXIWDQCBCCOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.33, ALogP 2.46, HBA 6, HBD 0, PSA 61.83, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(C(=O)OCC(=O)Nc2ccc3[nH]c(O)nc3c2)cc1
InChIKey: IYBZPCHRLAHELB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.42, ALogP 2.91, HBA 6, HBD 3, PSA 107.55, QED 0.54
Compound (SMILES): COc1ccc(Oc2coc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)cc1
InChIKey: LRHJPTNXIFJAJC-VGOFMYFVSA-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 414.41, ALogP 5.21, HBA 6, HBD 0, PSA 74.97, QED 0.24
Compound (SMILES): COc1cc(-c2cc(N)n(S(=O)(=O)c3ccc(F)cc3)n2)cc(OC)c1OC
InChIKey: HWYLJLDCSWUBEV-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 407.42, ALogP 2.53, HBA 8, HBD 1, PSA 105.67, QED 0.67
Compound (SMILES): Cc1cc(N(C)C)nc(SC(C)C)n1
InChIKey: SVGPWEJFRMEERM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 211.33, ALogP 2.35, HBA 4, HBD 0, PSA 29.02, QED 0.57
Compound (SMILES): CCOC(=O)Cn1cnc2c(nnn2-c2ccc(C)cc2)c1=O
InChIKey: JCGRWWOCFOBNFM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.32, ALogP 0.85, HBA 8, HBD 0, PSA 91.9, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1OC
InChIKey: JDDYDHMHACWSBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.47, ALogP 3.58, HBA 4, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): CCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21
InChIKey: KOKHLEWUYKYSKR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 260.29, ALogP 1.71, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)cc3)c3ccccc23)cc1C(=O)N1CCCCC1
InChIKey: SCXVLXCGVBVLJG-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 452.56, ALogP 5.98, HBA 5, HBD 1, PSA 67.35, QED 0.4
Compound (SMILES): O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1
InChIKey: KCLIGQCMXXPFJQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 314.41, ALogP 2.64, HBA 5, HBD 0, PSA 58.98, QED 0.81
Compound (SMILES): c1ccc2c(CNCCN3CCOCC3)cccc2c1
InChIKey: ZCSGULJDACWCQP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.38, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): CN(C)c1cc(NC(=O)CNC(C)(C)C)c2ccccc2n1.O=C(O)C(=O)O
InChIKey: FROQLGRRJFAPET-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 300.41, ALogP 2.63, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GPAJRVJSKFCBGU-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 290.75, ALogP 3.78, HBA 3, HBD 1, PSA 51.22, QED 0.91