lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N/NC(=O)c1ccc(Cl)s1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: NPHNUYYZULBYOO-MXAYSNPKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.36, ALogP 5.23, HBA 5, HBD 2, PSA 79.79, QED 0.37
Compound (SMILES): COc1ccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)cc1OC
InChIKey: ICOYLQPFQJJIFP-HYARGMPZSA-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 369.42, ALogP 1.9, HBA 5, HBD 2, PSA 89.02, QED 0.4
Compound (SMILES): BrC(/C=N/N1CCN(Cc2ccccc2)CC1)=C/c1ccccc1
InChIKey: DYNORDCFBLDDQF-RQRAPYSXSA-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 384.32, ALogP 4.23, HBA 3, HBD 0, PSA 18.84, QED 0.72
Compound (SMILES): CCOc1ccc(N(CC(=O)N/N=C/c2cc(Br)c(C)o2)S(C)(=O)=O)cc1
InChIKey: ZIRSSQQZJIAQOE-VXLYETTFSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.33, ALogP 2.67, HBA 6, HBD 1, PSA 101.21, QED 0.48
Compound (SMILES): CNC(=O)C(=O)N/N=C/c1ccc(Br)cc1
InChIKey: MCBQRJUVBCKHPA-AWNIVKPZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.11, ALogP 0.65, HBA 3, HBD 2, PSA 70.56, QED 0.48
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccc(Cl)cc1
InChIKey: CFNOJUJIMQDXCO-ZDLGFXPLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.82, ALogP 2.67, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CC(C)c1ccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1
InChIKey: DTMVLUNPNVWVIO-KEBDBYFISA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 335.23, ALogP 4.88, HBA 2, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): COC(=O)c1c(/N=C/N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2
InChIKey: LIPWCRFXAHYZJZ-PGGKNCGUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.88, ALogP 4.39, HBA 6, HBD 0, PSA 58.03, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(C)(C)C)c(OC)c1.Cl
InChIKey: OZGYHOATXXNKAK-KYIGKLDSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 236.31, ALogP 2.43, HBA 4, HBD 1, PSA 42.85, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(C)sc1/N=C/C1C(=O)CCCC1=O
InChIKey: MFUISDMSXAXTOX-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.37, ALogP 2.87, HBA 6, HBD 0, PSA 72.8, QED 0.49
Compound (SMILES): CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C(=O)OCC)C1c1cccnc1
InChIKey: DIHRXPQLPUBAEI-WJDWOHSUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 478.53, ALogP 0.73, HBA 10, HBD 1, PSA 126.4, QED 0.51
Compound (SMILES): CC1=CCC(C(C)(C)NC(=O)c2ccccc2)C/C1=N\O
InChIKey: MOJSZOCWUQBJQM-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.38, ALogP 3.38, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CC(=O)/C(=N\Nc1cccc(C)c1)C(=S)Nc1ccccc1
InChIKey: DLNVOOZGDOEQHZ-CAPFRKAQSA-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 311.41, ALogP 3.79, HBA 4, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)CNS(=O)(=O)c1c(F)cccc1F
InChIKey: GNSWSHKYFNJSBV-CMDGGOBGSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 373.34, ALogP 0.11, HBA 7, HBD 2, PSA 139.35, QED 0.39
Compound (SMILES): Cc1c(/N=C/c2ccc(Br)s2)cccc1[N+](=O)[O-]
InChIKey: BPWDRHYDVKYRHL-VGOFMYFVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.19, ALogP 4.48, HBA 4, HBD 0, PSA 55.5, QED 0.47
Compound (SMILES): COc1cccc(/C=N/N2CCN(c3ccc(Cl)cc3)CC2)c1OC
InChIKey: LAXLCTCMHRQYLM-KGENOOAVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 359.86, ALogP 3.51, HBA 5, HBD 0, PSA 37.3, QED 0.77
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3C)ccc21
InChIKey: YYUIDFBYOZEEOO-UDWIEESQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 320.4, ALogP 3.44, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Fc1ccccc1/C=N/Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: ZZVCWFVEEJCMAK-YDZHTSKRSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIKey: XPKODWLCKZWZIO-WXMAUWIXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.42, ALogP 4.75, HBA 6, HBD 1, PSA 78.38, QED 0.15
Compound (SMILES): C/C(=N\N=C(N)N)c1cc(Cl)ccc1Cl.CC(=O)O
InChIKey: JEFOWZUJTFEZDC-OCSIRBNJSA-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 245.11, ALogP 1.99, HBA 2, HBD 2, PSA 76.76, QED 0.47
Compound (SMILES): Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1
InChIKey: RTZHPMFQRIGOIK-LZYBPNLTSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.17, ALogP 3.56, HBA 4, HBD 0, PSA 41.38, QED 0.64
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12
InChIKey: PCPVQKJINZHAPX-XDJHFCHBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.42, ALogP 3.69, HBA 6, HBD 1, PSA 106.07, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2O)c(C)c1
InChIKey: QZJODJMYPMHFBO-VULFUBBASA-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 490.59, ALogP 4.46, HBA 8, HBD 2, PSA 122.36, QED 0.38
Compound (SMILES): CCc1noc(C)c1C(=O)N1CCCS/C1=N\c1ccccc1
InChIKey: WRWRCKRNJCKNRG-ZCXUNETKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.42, ALogP 3.81, HBA 5, HBD 0, PSA 58.7, QED 0.86
Compound (SMILES): C/C(=N\NC(=O)c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: DDGFZUFDVFIHJQ-UDWIEESQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.4, ALogP 3.75, HBA 5, HBD 2, PSA 83.7, QED 0.54
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C1\CCOc2c(C)cccc21
InChIKey: MMXQYQPADDMCBB-CAPFRKAQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.38, ALogP 2.99, HBA 4, HBD 1, PSA 59.92, QED 0.88
Compound (SMILES): Cc1cccc(OCC(=O)NC(C)C(=O)N/N=C/c2c(OCc3ccccc3)ccc3ccccc23)c1
InChIKey: NSBANKOWHBCXIJ-FDAWAROLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.58, ALogP 4.76, HBA 5, HBD 2, PSA 89.02, QED 0.25
Compound (SMILES): N#C/C(C1=NCCC1)=C(/O)c1ccccc1
InChIKey: HSFKSTVQFMQOQJ-QBFSEMIESA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 212.25, ALogP 2.71, HBA 3, HBD 1, PSA 56.38, QED 0.6
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OC2CSC2)cc1
InChIKey: FIRBEVSFGMPLHQ-PJQLUOCWSA-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 260.32, ALogP 1.65, HBA 6, HBD 0, PSA 52.3, QED 0.78
Compound (SMILES): CC(=N)/C(C#N)=C(/O)CSc1nnc(Nc2cccc(C)c2C)s1
InChIKey: KCTQJNVXQHSSCM-XKPIDOGLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.48, ALogP 4.37, HBA 8, HBD 3, PSA 105.68, QED 0.31
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2ccncc2)cc1
InChIKey: FUCZYYIIIVBUML-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 2.24, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccnc3)c2Cl)cc1
InChIKey: NCEKLZDXTCNZPC-SRZZPIQSSA-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 353.81, ALogP 3.3, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cccs1
InChIKey: BWUDWSULOHFXOD-DEDYPNTBSA-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 336.42, ALogP 4.09, HBA 4, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccccc1
InChIKey: ORYFEWKXGZHWTQ-JVWAILMASA-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 431.49, ALogP 4.18, HBA 6, HBD 2, PSA 89.02, QED 0.23
Compound (SMILES): CCCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(CC)cc1
InChIKey: OSYCDDDZJMNXHL-ZCXUNETKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.51, ALogP 2.65, HBA 4, HBD 0, PSA 66.81, QED 0.82
Compound (SMILES): COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccccc1
InChIKey: IPLFWVOFBNKJTJ-FYJGNVAPSA-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 465.58, ALogP 3.61, HBA 10, HBD 1, PSA 125.69, QED 0.21
Compound (SMILES): C/C(=N\Nc1ccc(C#N)cc1[N+](=O)[O-])c1ccc(C)o1
InChIKey: VXKGSYGUZGTEJK-MHWRWJLKSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.28, ALogP 3.2, HBA 6, HBD 1, PSA 104.46, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1C(=O)N/N=C/c1cccc(OC2CSC2)c1
InChIKey: NOYZIXIUVWUJPF-UBKPWBPPSA-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.28, ALogP 2.44, HBA 6, HBD 1, PSA 68.51, QED 0.62
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: DPLNAHOWXNOBPE-LFIBNONCSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 331.33, ALogP 1.65, HBA 7, HBD 1, PSA 111.65, QED 0.49
Compound (SMILES): C/C(=N\CCc1ccccc1)C1=C(O)OCC1=O
InChIKey: HIDLSJBFGPDOJC-XNTDXEJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.28, ALogP 2.06, HBA 4, HBD 1, PSA 58.89, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)/C(=N/Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)C(C)=O)cc1
InChIKey: NOQQSUQINFZGPU-ZZIIXHQDSA-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 526.57, ALogP 3.51, HBA 9, HBD 3, PSA 144.42, QED 0.2
Compound (SMILES): Oc1oc(/C=N/c2ccc(F)cc2F)c2ccccc12
InChIKey: SNIHNRNAEIXLEW-QGMBQPNBSA-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 273.24, ALogP 4.17, HBA 3, HBD 1, PSA 45.73, QED 0.71
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1cc(Br)ccc1O
InChIKey: CXUQOYKAJBBLPQ-UUILKARUSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.22, ALogP 2.35, HBA 5, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): COC(=O)c1ccc(/C=N/OCC(=O)NC2CCCCCCC2)cc1
InChIKey: MDSUBMUUUNOBIP-DEDYPNTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 3.05, HBA 5, HBD 1, PSA 76.99, QED 0.49
Compound (SMILES): CC12CC[C@H]3[C@@H](CCC4(O)C[C@H](O)CCC34/C=N/NC(=O)c3ccc(O)cc3)C1(O)CCC2C1=CC(=O)OC1
InChIKey: NJKACLJQQJZZGC-UNDJGPMFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.64, ALogP 2.82, HBA 8, HBD 5, PSA 148.68, QED 0.22
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: AOCPVONLUDYIEO-NKFKGCMQSA-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 509.05, ALogP 3.39, HBA 6, HBD 2, PSA 81.75, QED 0.32
Compound (SMILES): O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C\c1ccc2c(c1)OCO2
InChIKey: SBUMWQVBXLOBSJ-ZRGSRPPYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.39, ALogP 4.06, HBA 6, HBD 1, PSA 97.3, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: VNUJICSLNDISCF-OXUBWTJQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 479.72, ALogP 5.43, HBA 4, HBD 1, PSA 57.59, QED 0.47
Compound (SMILES): CCCCNC(=O)c1ccc(CNc2c(N3CCC(C(=O)OCC)CC3)c(=O)c2=O)cc1
InChIKey: AARZMLBHOCOCAT-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 441.53, ALogP 2.2, HBA 7, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): CCNc1c(NS(=O)(=O)c2ccc(OC)cc2)c(=O)oc2ccccc12
InChIKey: KKIZVDMZUQDITH-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 374.42, ALogP 3.03, HBA 6, HBD 2, PSA 97.64, QED 0.64
Compound (SMILES): Cc1ccc(/C=N\NC(=O)C2CN(S(=O)(=O)c3ccccc3)CCN2S(=O)(=O)c2ccccc2)cc1
InChIKey: YVCREXSZNAUUPX-ITYLOYPMSA-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 526.64, ALogP 2.21, HBA 6, HBD 1, PSA 116.22, QED 0.37
Compound (SMILES): O=C(COc1ccc(Br)cc1)N/N=C1\SCC(=O)N1c1ccc(F)cc1
InChIKey: YLSIPNSICZKTMT-FXBPSFAMSA-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 438.28, ALogP 3.13, HBA 5, HBD 1, PSA 71, QED 0.73
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1
InChIKey: VPTOOOICYVDCKK-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.41, ALogP 3.79, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): COc1ccc(C(=O)N/N=C(\CCC(=O)O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: YATNUPFYTOVWGB-HKOYGPOVSA-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 412.49, ALogP 4, HBA 5, HBD 2, PSA 97.22, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)O)S/C2=N\N=C\c2cccs2)cc1
InChIKey: KKSQPCCNAGLCAC-MNVAPZAZSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.46, ALogP 3.07, HBA 7, HBD 1, PSA 91.56, QED 0.61
Compound (SMILES): CC1(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)OCCO1
InChIKey: GBCYTWZXFFACMC-YBFXNURJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.79, ALogP 3.2, HBA 5, HBD 1, PSA 73.06, QED 0.66
Compound (SMILES): Cc1ccccc1N(CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C)S(C)(=O)=O
InChIKey: NHPWGXJJKNBOMM-MFKUBSTISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.58, ALogP 3.63, HBA 5, HBD 1, PSA 83.77, QED 0.44
Compound (SMILES): CCCc1c(C(=O)N/N=C/c2sccc2C)nnn1-c1nonc1N
InChIKey: IJTXAURZOOPNMO-FRKPEAEDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.4, ALogP 1.32, HBA 10, HBD 2, PSA 137.11, QED 0.5
Compound (SMILES): COc1cccc(NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1
InChIKey: GBORKTDHYOITRN-GIJQJNRQSA-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 341.32, ALogP 1.51, HBA 6, HBD 2, PSA 98.25, QED 0.5
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1cccn1C
InChIKey: ABIBSSVAVJEWGM-MHWRWJLKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.32, ALogP 1.86, HBA 4, HBD 1, PSA 55.62, QED 0.67
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2cccn2Cc2ccc(F)cc2)c1
InChIKey: BPWPAZAGAWGBJA-LPYMAVHISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.47, ALogP 4.3, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccc(-n3cnnn3)cc2)ccc1OCC(N)=O
InChIKey: UBLZNOAAZYQILL-ZVBGSRNCSA-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 425.41, ALogP 0.06, HBA 10, HBD 2, PSA 155.84, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)c1ccncc1)c1ccc(C)cc1
InChIKey: SKUBLFKNXUSORP-DEDYPNTBSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.36, ALogP 1.66, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): COc1cc(C)nc(Oc2ccc(/C=N/O)cc2)n1
InChIKey: WPQNKFTYUFCPOA-RIYZIHGNSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 259.27, ALogP 2.39, HBA 6, HBD 1, PSA 76.83, QED 0.52
Compound (SMILES): CC(C(=O)/N=c1\sc2ccccc2n1C)N1C(=O)C2CC=CCC2C1=O
InChIKey: CCKDKMSKFQFKFL-VXPUYCOJSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.45, ALogP 2.01, HBA 5, HBD 0, PSA 71.74, QED 0.6
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccn1CCOc1ccccc1
InChIKey: FOVGWFNVVHGIEI-RCCKNPSSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.46, ALogP 4.62, HBA 6, HBD 1, PSA 51.44, QED 0.39
Compound (SMILES): Cn1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c2ccccc21
InChIKey: JDAHHJSINQSHNT-LSHDLFTRSA-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 362.46, ALogP 3.71, HBA 6, HBD 0, PSA 52.18, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)CC(=O)NC3CCCCC3)c2C)cc1
InChIKey: LFLXUTZUIHTJAW-XYGWBWBKSA-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 424.55, ALogP 3.78, HBA 5, HBD 2, PSA 84.72, QED 0.38
Compound (SMILES): COc1cc(/C=N/N2CCOCC2)ccc1OC(=O)c1ccco1
InChIKey: OURZSLXZBHSLGV-LDADJPATSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.34, ALogP 2.17, HBA 7, HBD 0, PSA 73.5, QED 0.48
Compound (SMILES): CN(C)C(C/C=N/OCc1cccc(Cl)c1Cl)=C(C#N)C#N
InChIKey: YTSPAQPOHCVDME-IFRROFPPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.21, ALogP 3.75, HBA 5, HBD 0, PSA 72.41, QED 0.45
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(O)cc1
InChIKey: OKWNRLVXIVHVLV-DHZHZOJOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 260.25, ALogP 0.87, HBA 6, HBD 2, PSA 113.41, QED 0.47
Compound (SMILES): C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Br
InChIKey: OKNSWOQWXKFWTI-FYJGNVAPSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 388.27, ALogP 2.91, HBA 3, HBD 2, PSA 70.56, QED 0.59
Compound (SMILES): CC1C/C(=N/NC(=O)c2cccs2)CC(C)(C)C1
InChIKey: QLWRQWMJVNVGOM-PTNGSMBKSA-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 264.39, ALogP 3.68, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): COC(=O)c1sccc1N/N=C/c1ccc(OC)c(OC)c1OC
InChIKey: HLZCVWKSAAAGTN-RQZCQDPDSA-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 350.4, ALogP 3.01, HBA 8, HBD 1, PSA 78.38, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(/C=N/n3c(C)nnc3C)cc2OC)cc1
InChIKey: NVXKBRVYTXTXOC-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.45, ALogP 2.81, HBA 8, HBD 1, PSA 99.86, QED 0.57
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(C)cc1
InChIKey: WMMDEQRHMRDZQI-WSDLNYQXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 4.17, HBA 6, HBD 0, PSA 65.71, QED 0.36
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)C2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: AFHIIKYWYKINML-WSDLNYQXSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.92, ALogP 2.11, HBA 6, HBD 2, PSA 125.37, QED 0.45
Compound (SMILES): CCc1ccccc1NC(=O)CC1S/C(=N\c2nccs2)N(CC)C1=O
InChIKey: JQORUSSEOMDZBX-UZYVYHOESA-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 388.52, ALogP 3.69, HBA 6, HBD 1, PSA 74.66, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1cccnc1)c1ccc(Br)cc1
InChIKey: VVKINSAQHIQASB-LICLKQGHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.17, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)COc1ccccc1)c1ccc(Cl)cc1
InChIKey: BUXRAEYOMCYEHY-BKUYFWCQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.81, ALogP 2.38, HBA 4, HBD 2, PSA 79.79, QED 0.59
Compound (SMILES): Cc1nc(N)sc1C(=O)N/N=C/c1ccco1
InChIKey: PBCJAIHHKWJEBC-LFYBBSHMSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 250.28, ALogP 1.39, HBA 6, HBD 2, PSA 93.51, QED 0.64
Compound (SMILES): COc1ccc(CCCC(=O)N/N=C\c2cccs2)cc1
InChIKey: NTGPPPZDXSZYGV-ATVHPVEESA-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 302.4, ALogP 3.23, HBA 4, HBD 1, PSA 50.69, QED 0.63
Compound (SMILES): C=CCO/N=C(\C)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: BLAWSDSRGLMSEA-JJIBRWJFSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 4.45, HBA 5, HBD 1, PSA 63.82, QED 0.3
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: PGQMQDSZESCWBO-PCLIKHOPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.47, ALogP 4.11, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): CC/C(=N/Nc1ccccc1Cl)c1cnnc(-c2ccccc2)n1
InChIKey: UBZYWMUEMJAFOX-JCMHNJIXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.81, ALogP 4.42, HBA 5, HBD 1, PSA 63.06, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)N/N=C/c2ccc(C)o2)nnc1-c1ccc(C)cc1
InChIKey: WYRSQQRHUBAZSG-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.48, ALogP 3.42, HBA 7, HBD 1, PSA 85.31, QED 0.38