lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(N)(=O)=O)cc1NC(=O)/C=C/c1cccs1
InChIKey: QCLDKACNLLRAEG-FNORWQNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.41, ALogP 2.36, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): C=CCOc1ccc(CN(C)CC(=O)Nc2ccc3c(c2)CCC3)cc1.O=C(O)C(=O)O
InChIKey: KOSFQWYHWPBQRU-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 350.46, ALogP 3.81, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(C(C)(C)C)C1
InChIKey: PFNBYRZAWYAGFJ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 332.4, ALogP 2.45, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCCCCC(=O)N(c1ccc(OCC)cc1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIKey: FZSVRAXXBZAPIZ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.57, ALogP 3.58, HBA 7, HBD 0, PSA 90.61, QED 0.46
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CC2)o1
InChIKey: SEJKNGFMJFIMBY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.38, ALogP 2.45, HBA 4, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(N2CCC(Br)CC2)c([N+](=O)[O-])c1
InChIKey: KOVLJSPCHMZMSK-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 539.43, ALogP 4.39, HBA 5, HBD 2, PSA 118.57, QED 0.25
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2cccs2)NC1=S
InChIKey: LNNGNZRVIUXLFO-POHAHGRESA-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 266.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)COc4ccccc4)C3SC2)s1
InChIKey: IYNQZPTYTYFUPZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.58, ALogP 1.76, HBA 9, HBD 2, PSA 121.72, QED 0.43
Compound (SMILES): C=C1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12.Cl
InChIKey: VZQARNDJLLWXGL-ONECEPMTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 442.42, ALogP -0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1
InChIKey: FQNGKRIXVKPZSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 4.39, HBA 5, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3ccccc3Cl)nc3[nH]nc(C)c3c2=N)c1
InChIKey: SDXZNSZNYYDSDW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.94, ALogP 4.23, HBA 6, HBD 3, PSA 99.45, QED 0.32
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)c1cc(O)nc(O)n1
InChIKey: PYAWPYSRJQZBNJ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 331.33, ALogP 1.81, HBA 7, HBD 3, PSA 121.64, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)C2COc3ccccc3C2)cc1
InChIKey: MHVLCFYVTLIJGG-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 281.36, ALogP 2.86, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(C(=O)O)c3n2CCC3)cc1
InChIKey: DMAQNDSWOZHGCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.3, ALogP 2.51, HBA 4, HBD 2, PSA 88.76, QED 0.91
Compound (SMILES): CC1CN(CC(O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC(C)O1.Cl
InChIKey: KTEHEGYQSPUAOW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 424.37, ALogP 4.57, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): C[C@@H](N)[C@@H](C)Cc1ccccc1
InChIKey: JQHIKBYBXHTBMP-VHSXEESVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 163.26, ALogP 2.21, HBA 1, HBD 1, PSA 26.02, QED 0.73
Compound (SMILES): Cc1ccc2cc(CCNS(=O)(=O)c3ccc(Br)cc3)c(O)nc2c1C
InChIKey: XZIANDZAOBFSFD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.34, ALogP 3.84, HBA 4, HBD 2, PSA 79.29, QED 0.64
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12
InChIKey: OGEKKZUVRQPMJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 470.55, ALogP 3.2, HBA 6, HBD 1, PSA 98.08, QED 0.62
Compound (SMILES): CCN(CCn1cccn1)C(=O)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
InChIKey: LCPSURPQLHIFMQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.51, ALogP 2.06, HBA 6, HBD 0, PSA 76.9, QED 0.63
Compound (SMILES): O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCCC(C(F)(F)F)C1
InChIKey: HUXXFETWBGHVHR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.31, ALogP 5.38, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): COc1ccccc1N=C(S)Nc1ccccc1F
InChIKey: MYFSVRYCVKHBJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 3.86, HBA 2, HBD 2, PSA 33.62, QED 0.51
Compound (SMILES): CCN(CC)CCN1C(=O)c2ccccc2NC1c1ccccc1F
InChIKey: DXZQQEGAZYMJPN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.43, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1
InChIKey: CFOYBMUYCBSDAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.04, ALogP 4.99, HBA 5, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): CCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CC2CCCO2)cc1
InChIKey: SDJGJWVJJIOCLC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.57, ALogP 4.09, HBA 4, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CC(=O)N/C(=C\c1ccc(C)o1)C(=O)NCc1ccccc1
InChIKey: GJTAJPVQYZSGDJ-YBEGLDIGSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.34, ALogP 2.38, HBA 3, HBD 2, PSA 71.34, QED 0.83
Compound (SMILES): CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(N)nc1O
InChIKey: MOSMCGFUJOWIOS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.32, ALogP 1.66, HBA 7, HBD 3, PSA 118.56, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)c1
InChIKey: INYXHLZBNCBGGJ-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 381.5, ALogP 4.41, HBA 5, HBD 2, PSA 75.11, QED 0.69
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: SRCCUAUFCFBBMK-REKHPNNJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 582.74, ALogP 6.17, HBA 8, HBD 1, PSA 96.84, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1Br)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIKey: GJFDHTDIBXTXAW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 467.37, ALogP 3.25, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): CC1CC(C)(C)N(C(=O)CSc2ccc(-c3ccc(F)cc3)nn2)c2ccccc21
InChIKey: CWSYWHROEIWHNI-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 421.54, ALogP 5.69, HBA 4, HBD 0, PSA 46.09, QED 0.51
Compound (SMILES): COc1cc(CNCCSc2nnnn2C)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KXDJVDYBKKOCNE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.38, ALogP 3.99, HBA 8, HBD 1, PSA 74.09, QED 0.37
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1
InChIKey: DUUPOKDWMKSCLL-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 376.41, ALogP 3.47, HBA 4, HBD 1, PSA 82.34, QED 0.42
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)Nc1ccc(F)cc1F)nn2C
InChIKey: KWKYFQMJGFPMTR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.35, ALogP 3.56, HBA 4, HBD 2, PSA 62.19, QED 0.76
Compound (SMILES): CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIKey: CQTRKDFIQFOAQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Cell-based Gene Reporter Secondary Assay to Characterize qHTS Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 328.42, ALogP 5.06, HBA 3, HBD 0, PSA 24.83, QED 0.58
Compound (SMILES): NC(=O)C1CCN(C(=O)CCc2nc(O)c3c4c(sc3n2)CCCC4)CC1
InChIKey: HOYQWEDYTRJMHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.49, ALogP 1.93, HBA 6, HBD 2, PSA 109.41, QED 0.83
Compound (SMILES): CCCCOC(=O)c1ccc(OC(=O)c2cccnc2)cc1
InChIKey: PZAAYVHEARDRPJ-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 299.33, ALogP 3.26, HBA 5, HBD 0, PSA 65.49, QED 0.47
Compound (SMILES): COc1cc2cc(CN(CCCN3CCOCC3)C(=O)Nc3ccccc3F)c(O)nc2cc1OC
InChIKey: DHGCREYINBVWTH-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.56, ALogP 3.85, HBA 7, HBD 2, PSA 96.39, QED 0.46
Compound (SMILES): N#CC(=C1CCCC1)c1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: QYROMSWMJQHODQ-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 334.4, ALogP 4.77, HBA 5, HBD 0, PSA 66.89, QED 0.5
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: KFIOYFNTVQOZBK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 4.57, HBA 6, HBD 1, PSA 92.62, QED 0.58
Compound (SMILES): Cc1ccccc1-n1nc(C(=O)O)cc1-c1ccccc1
InChIKey: HVMRXJIAQBCGKL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.31, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: PFFNWSFRXFGKRD-AWNIVKPZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.43, ALogP 3.05, HBA 5, HBD 2, PSA 121.65, QED 0.39
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIKey: XQEWERWJZLYWHB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.33, ALogP 1.73, HBA 6, HBD 1, PSA 99.29, QED 0.65
Compound (SMILES): CC1SC(NN=C2CCC(C(C)(C)C)CC2)=NC1=O
InChIKey: YJLMSRYZGDQCKW-WJDWOHSUSA-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 281.42, ALogP 3.19, HBA 4, HBD 1, PSA 53.82, QED 0.75
Compound (SMILES): O=C(COC(=O)c1cc(O)nc(O)n1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: IJEUDOWCEYAJBJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.42, ALogP -0.3, HBA 10, HBD 3, PSA 168.25, QED 0.51
Compound (SMILES): Cc1cc(C)c2nncn2n1
InChIKey: ONNPSHRCILKBMB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 148.17, ALogP 0.74, HBA 4, HBD 0, PSA 43.08, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(C2=NCCS2)c1
InChIKey: ODDGNCOLWASLCW-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 208.24, ALogP 2.09, HBA 4, HBD 0, PSA 55.5, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OCc1cn(-c2ccccc2)nn1
InChIKey: FLWUGPJTSMWQPM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.76, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): COC(=O)c1oc2ccc(Br)cc2c1-n1cccc1
InChIKey: NFGRNADOIZUJGR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.14, ALogP 3.77, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2nn(-c3ccc(OC)cc3OC)c(=O)c3ccccc23)c(OC)c1
InChIKey: ICIYQFNVVXCXOK-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 518.53, ALogP 2.79, HBA 9, HBD 2, PSA 130.01, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCC(C(N)=O)CC2)cc1
InChIKey: YQOFZWDSOXVCFV-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 369.44, ALogP 0.04, HBA 5, HBD 1, PSA 110.01, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2oc(C(O)c3cccc(Cl)c3)cc2c1
InChIKey: LZUJVVSSNKDVHT-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 303.7, ALogP 4.08, HBA 4, HBD 1, PSA 76.51, QED 0.58
Compound (SMILES): COC(=O)[C@@H](C)NC(=O)c1ccc2oc(CCc3ccccc3)nc2c1
InChIKey: OBCJZVOHGUNFFH-CYBMUJFWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.39, ALogP 2.9, HBA 5, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3)c21
InChIKey: FWHLVHFWWWVAPQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 493.42, ALogP 3.88, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(O)nc2O)cc1
InChIKey: SDRIIZLTFYUBST-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.3, ALogP 1.27, HBA 8, HBD 2, PSA 105.43, QED 0.63
Compound (SMILES): COc1ccc(-c2nnn3c2nc(N2CCCC(C)C2)c2ccccc23)cc1
InChIKey: IGEJAOXEHDULJM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.46, ALogP 4.19, HBA 6, HBD 0, PSA 55.55, QED 0.54
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)n1ccc2cccnc21
InChIKey: XGWGMCQQIFZABU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.75, ALogP 2.93, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2c(O)nc3c(c2O)CCCC3)cc1
InChIKey: BFRZHIONYCPRSG-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 = 100 nM (pChEMBL 7)
Descriptors: MW 342.4, ALogP 2.35, HBA 5, HBD 3, PSA 91.68, QED 0.78
Compound (SMILES): CC#CC#Cc1cccc(=O)o1
InChIKey: UWYAPVRBARIIOV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 158.16, ALogP 1.01, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): COc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc1
InChIKey: WKXOPQGHAXBUEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.5, ALogP 4.62, HBA 6, HBD 1, PSA 86.85, QED 0.53
Compound (SMILES): CCOc1ccc(C2=Nc3cc(Cl)ccc3NC(c3ccc(OC)cc3)=N2)cc1
InChIKey: BXPOGANIZRWKLC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 405.89, ALogP 5.7, HBA 5, HBD 1, PSA 55.21, QED 0.59
Compound (SMILES): CCCSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(Cl)c1)CCN(C(C)=O)C3
InChIKey: HBXJKBFXVUKEHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.01, ALogP 4.82, HBA 6, HBD 0, PSA 55.2, QED 0.42
Compound (SMILES): O=C(Cc1cccs1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1
InChIKey: HHFFXMSUGKOOFR-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 351.39, ALogP 4.24, HBA 6, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): COCCCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc2c1=O
InChIKey: LPQSRZPFTZIMRS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.5, ALogP 3.47, HBA 6, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: XJIPBORERCFIIP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 284.23, ALogP 3.05, HBA 5, HBD 1, PSA 114.96, QED 0.59
Compound (SMILES): Cn1c(CNC(=O)c2ccc(Cl)c(Cl)c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: MLLSKVWMJJYEMC-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 535.48, ALogP 4.59, HBA 8, HBD 2, PSA 112.7, QED 0.43
Compound (SMILES): Cc1cc(NC(=O)c2cccnc2)cc(-c2nc3cc(Cl)ccc3o2)c1O
InChIKey: ZGMUDXMBAYBPQF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 379.8, ALogP 4.81, HBA 5, HBD 2, PSA 88.25, QED 0.5
Compound (SMILES): c1ccn2cc(CSc3nnc4ccccn34)nc2c1
InChIKey: HFJGPBPOOBVBBJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 281.34, ALogP 2.67, HBA 6, HBD 0, PSA 47.49, QED 0.54
Compound (SMILES): CCNS(=O)(=O)c1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1
InChIKey: ULBDHOSWHVAMCE-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 376.36, ALogP 1.99, HBA 5, HBD 2, PSA 93.09, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1C
InChIKey: GKMOLWLDSYCZBV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 315.46, ALogP 3.47, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): Cn1c2ccccc2c2cnn(CC(=O)Nc3cccc(F)c3)c(=O)c21
InChIKey: SQYBJTVBTGFCFF-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 350.35, ALogP 2.67, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)NCc1cccs1
InChIKey: HVCIORGTBOEWQU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 211.33, ALogP 2.8, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncnc4ccc(-c5c(C)noc5C)cc34)c2c1
InChIKey: KJYBPECHSKYADV-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 413.48, ALogP 5.05, HBA 6, HBD 2, PSA 88.86, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2
InChIKey: KIWKBEUXGWEULU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 457.43, ALogP 2.73, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)c1cccs1
InChIKey: UFDPWGXDFVZEIZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.38, ALogP 3.44, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): Cc1ccccc1CNC(=O)Cn1cnc(S(=O)(=O)N2CCCC2)c1
InChIKey: LVRNMSLERZQFMN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.46, ALogP 1.29, HBA 5, HBD 1, PSA 84.3, QED 0.84
Compound (SMILES): CCN(CCCNC(=O)COc1cc(=O)n(C)c2ccccc12)c1cccc(C)c1
InChIKey: VFIZUXWCLDZLDI-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 407.51, ALogP 3.26, HBA 5, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): CC(C)CNC(=O)c1cc2nc3c(c(C(F)(F)F)n2n1)CCc1ccccc1-3
InChIKey: WFGPASXWTWEUJM-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 388.39, ALogP 3.9, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): O=C(c1ccccc1-c1nc2ccccc2[nH]1)N1CCOCC1
InChIKey: JDEJCWAWJWGCAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 2.7, HBA 3, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): CC1(C)C(O)CC[C@]2(C)C1CC[C@@]1(C)C2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@@]3(C)CCC21C
InChIKey: MPDGHEJMBKOTSU-HJKJLEMASA-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 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccccc2OCC)c1
InChIKey: AQAXAEXNFBBDDD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.45, ALogP 5.18, HBA 2, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3csc4c3CCCC4)C2=O)cc1
InChIKey: HUBOXCPFYXWBJS-YVLHZVERSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 430.58, ALogP 4.18, HBA 6, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccc(N(C)C)cc2)n1
InChIKey: VUZHOJLSFXANKT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.45, ALogP 4.24, HBA 6, HBD 1, PSA 58.87, QED 0.59
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2ccccc2Sc2ccccc2C#N)CC1
InChIKey: NBCPIOWHSJPEJQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.5, ALogP 3.15, HBA 4, HBD 0, PSA 67.65, QED 0.8
Compound (SMILES): O=C(NC1CCCC1)C1CCC(=O)N1C1CCCC1
InChIKey: GZYUDHXKSRDTIM-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 264.37, ALogP 1.98, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIKey: XSILANFSEVEIRA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 289.25, ALogP 2.08, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2ccccc2)C1(C#N)C#N
InChIKey: VPVNUZANVWHEPW-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 311.35, ALogP 2.98, HBA 5, HBD 1, PSA 100.63, QED 0.92
Compound (SMILES): O=C(COc1ccc(NC(=O)c2cccs2)cc1)c1ccc(F)cc1
InChIKey: ZXUZNXPOKFFPED-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 4.4, HBA 4, HBD 1, PSA 55.4, QED 0.67