lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1ccccn1
InChIKey: SEAQZXSJRUUEAF-NTEUORMPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 228.25, ALogP 1.18, HBA 4, HBD 1, PSA 59.28, QED 0.63
Compound (SMILES): C/C(CC(=O)Nc1cccc(Cl)c1Cl)=N\NC(=O)c1ccccc1C
InChIKey: YGVPPZWKNMHULZ-WSDLNYQXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.26, ALogP 4.44, HBA 3, HBD 2, PSA 70.56, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=N/n2cc(-c3ccccc3)nc2S)cc1
InChIKey: NVEZQJOHJFDWDI-VCHYOVAHSA-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 323.38, ALogP 3.42, HBA 5, HBD 2, PSA 67.48, QED 0.57
Compound (SMILES): C(=N\Nc1nccs1)\c1cccnc1
InChIKey: CFXNYKMXCRGETH-GHXNOFRVSA-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 204.26, ALogP 1.98, HBA 5, HBD 1, PSA 50.17, QED 0.61
Compound (SMILES): COc1cc(C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)ccc1O
InChIKey: JBJQLFAMDJRZTD-DNTJNYDQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.76, ALogP 2.92, HBA 6, HBD 2, PSA 101.13, QED 0.54
Compound (SMILES): CCc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: BHSUYXJASJNFAC-HYARGMPZSA-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 412.45, ALogP 2.52, HBA 7, HBD 1, PSA 106.3, QED 0.41
Compound (SMILES): CCCOc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1
InChIKey: PENOKHTVSLJGCZ-CIAFOILYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 350.37, ALogP 3.35, HBA 5, HBD 1, PSA 80.9, QED 0.55
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)nnn1-c1nonc1N
InChIKey: WXARHKPSDBNQMV-WYMPLXKRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.47, ALogP 2.7, HBA 10, HBD 2, PSA 146.34, QED 0.31
Compound (SMILES): COc1ccc(Br)cc1/C=N/n1c(C)nc2ccccc2c1=O
InChIKey: ISIXYGOUDFEJLY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 372.22, ALogP 3.36, HBA 5, HBD 0, PSA 56.48, QED 0.66
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: BWXXJPVTNZOINI-CCVNUDIWSA-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 500.5, ALogP 5.06, HBA 4, HBD 3, PSA 103.42, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N/N=C/C2CC=CCC2)cc1OC
InChIKey: MJTJQLYBJSPXOF-GZTJUZNOSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.35, ALogP 2.78, HBA 4, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1
InChIKey: WXWDACIXWWGWCT-HOFJZWJUSA-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 366.43, ALogP 2.03, HBA 6, HBD 2, PSA 108.7, QED 0.55
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(N)=S)cc1
InChIKey: VSHYCEDNTUAAAQ-NTUHNPAUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.33, ALogP 1.64, HBA 3, HBD 2, PSA 59.64, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(=O)c1ccco1)c1ccc([N+](=O)[O-])cc1
InChIKey: UOLMQYGIGJDZTP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.33, ALogP 3.17, HBA 7, HBD 1, PSA 124.04, QED 0.23
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: XMGULROVIHQOQR-FYWRMAATSA-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 318.45, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1cc(Br)ccc1O
InChIKey: MMRPFTKVRMMKIU-MKMNVTDBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 309.12, ALogP 2.51, HBA 4, HBD 2, PSA 74.83, QED 0.68
Compound (SMILES): CC1(C)OC2OC(C(=O)N/N=C/c3cc(Br)ccc3O)C3OC(C)(C)OC3C2O1
InChIKey: HJVSJMBRFGITNA-ODCIPOBUSA-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 471.3, ALogP 2, HBA 8, HBD 2, PSA 107.84, QED 0.51
Compound (SMILES): Cc1c(/N=C/c2ccncc2)c(=O)n(-c2ccccc2)n1C
InChIKey: PYLDAHQOEFHNBK-XDHOZWIPSA-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 292.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.18, QED 0.7
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccs2)ccc1O
InChIKey: TZGRGDVIMXEUPA-UFWORHAWSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  19370 nM (pChEMBL 4.7129998207092285)
Descriptors: MW 426.42, ALogP 1.44, HBA 12, HBD 3, PSA 166.57, QED 0.31
Compound (SMILES): CCC(C)[C@@H](N)C(=O)N/N=C/c1ccc2ncccc2c1.Cl
InChIKey: MZAURFNCRPDNAM-UWEHJTGKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.36, ALogP 2.06, HBA 4, HBD 2, PSA 80.37, QED 0.65
Compound (SMILES): O=C(O)CC1SC(N/N=C/C=C/c2ccccc2)=NC1=O
InChIKey: MDTSDNQPTIRIRQ-DUEVJXGLSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.34, ALogP 1.75, HBA 5, HBD 2, PSA 91.12, QED 0.64
Compound (SMILES): CC(C)COc1ccc(CNC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JNCKNSXNGDOGFE-CIAFOILYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.48, ALogP 3.63, HBA 5, HBD 2, PSA 88.79, QED 0.31
Compound (SMILES): O=C(N/N=C\c1cccs1)c1ccccc1-n1cccc1
InChIKey: NHCYTOCOOFBVJY-ATVHPVEESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.37, ALogP 3.3, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): CSc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)n(CC(=O)NCCC3=CCCCC3)c2=O)cc1
InChIKey: OEOXTDNGOLSDOU-NWXHSJKSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.71, ALogP 3.86, HBA 6, HBD 1, PSA 68.17, QED 0.44
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCOC)CC1
InChIKey: IPRPRNPVFVJIDU-HUPOLGGESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.39, ALogP 0.43, HBA 7, HBD 2, PSA 103.95, QED 0.73
Compound (SMILES): COCCCn1c(=O)/c(=C\c2ccccc2OC(F)F)s/c1=C(/C#N)C(=O)N1CCOCC1
InChIKey: AIVCFYHYYCCKDF-HIBZKQORSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.51, ALogP 0.91, HBA 8, HBD 0, PSA 93.79, QED 0.52
Compound (SMILES): CC/C(Cc1ccccc1)=N/NC(=O)CNC(=O)c1ccc(Cl)cc1Cl
InChIKey: YHONHGZEWSSARV-HAHDFKILSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.29, ALogP 3.85, HBA 3, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): C/C(=N\NC(N)=S)C1=CCC2C3CC[C@H]4CC(O)CC[C@]4(C)C3CC[C@]12C
InChIKey: AKPCCIPQFSCLFK-LUZQXTNPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.61, ALogP 4.14, HBA 3, HBD 3, PSA 70.64, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIKey: SHLKDTBOZOTQLN-VIZOYTHASA-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 331.24, ALogP 1.37, HBA 8, HBD 2, PSA 160.86, QED 0.47
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccccc1
InChIKey: AFWZHQSCLWPLKB-UNOMPAQXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 296.33, ALogP 1.35, HBA 4, HBD 2, PSA 83.45, QED 0.65
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccc(F)cc2)c1-c1ccc2c(c1)OCO2
InChIKey: MNXHJBKLZVSKQD-GZIVZEMBSA-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 436.36, ALogP 1.53, HBA 11, HBD 2, PSA 155.57, QED 0.35
Compound (SMILES): [O-][n+]1onc2c1CCC(=N/O)/C2=N\Nc1ccccc1
InChIKey: YFXLAGXFGCCWIV-FGMCQLMKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.25, ALogP 0.9, HBA 7, HBD 2, PSA 109.95, QED 0.48
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c(OC)c1
InChIKey: WHFLELXOWJDHAS-VAWYXSNFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 468.54, ALogP 3.72, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1c[nH]nn1
InChIKey: PPMOTFXNVORQKC-KGVSQERTSA-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 345.98, ALogP 2.79, HBA 4, HBD 2, PSA 74.16, QED 0.82
Compound (SMILES): Cn1/c(=N\C(=O)c2ccco2)sc2ccccc21
InChIKey: LMIMVAOOGHDALO-BUHFOSPRSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.3, ALogP 2.57, HBA 4, HBD 0, PSA 47.5, QED 0.67
Compound (SMILES): Cc1s/c(=N\C(=O)c2ccco2)n(C)c1-c1ccccc1
InChIKey: JHDMTNMLQQZZTI-MSUUIHNZSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.37, ALogP 3.4, HBA 4, HBD 0, PSA 47.5, QED 0.73
Compound (SMILES): O/N=C1\CCC\C1=C/c1ccco1
InChIKey: UGOKDRQCTOLNPS-ZDVGBALWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 177.2, ALogP 2.68, HBA 3, HBD 1, PSA 45.73, QED 0.53
Compound (SMILES): Cc1occc1C(=O)N/N=C/C=C\c1ccccc1[N+](=O)[O-]
InChIKey: SFYMFDYYDBPCPJ-MWPQJANJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.29, ALogP 2.93, HBA 5, HBD 1, PSA 97.74, QED 0.52
Compound (SMILES): O=C1C(Cc2cccc([N+](=O)[O-])c2)S/C(=N/N=C/c2ccco2)N1c1ccccc1
InChIKey: ZZZFFCFVIRGLEX-ROAQJCPQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.45, ALogP 4.27, HBA 7, HBD 0, PSA 101.31, QED 0.34
Compound (SMILES): Oc1ccc(Br)cc1/C=N/NC(=S)NCCc1ccccc1
InChIKey: JYCYRYJMCPZDOO-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.3, ALogP 3.2, HBA 3, HBD 3, PSA 56.65, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2COc3ccccc3O2)cc1OC
InChIKey: DTXXARIJCWPNGA-VXLYETTFSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.35, ALogP 1.99, HBA 6, HBD 1, PSA 78.38, QED 0.66
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc2c1
InChIKey: HAVBZEKWUQYREM-KEBDBYFISA-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 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): Oc1nc(N/N=C\c2ccc(F)cc2)nc2ccccc12
InChIKey: RHOGBDOTAYIYFJ-MFOYZWKCSA-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 282.28, ALogP 2.92, HBA 5, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccc2[N+](=O)[O-])c1
InChIKey: SCLSIWDYYARRJF-RIYZIHGNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.25, ALogP 2.65, HBA 7, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(/N=c2/c(-c3ccc(C)c(C)c3)c(O)c2=O)CC1
InChIKey: IAASHLFNTRUMTK-FXBPSFAMSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.42, ALogP 2.43, HBA 5, HBD 1, PSA 79.2, QED 0.92
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1ccc2[nH]cnc2c1
InChIKey: BEJNDDXCDCGQOG-DJIYKLJVSA-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 304.35, ALogP 3.38, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): O=C(CCCO)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LWCVSEXCZUTKMC-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.24, ALogP 0.82, HBA 5, HBD 2, PSA 104.83, QED 0.44
Compound (SMILES): Cn1cccc1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl
InChIKey: SWUVMJJLSIZZLF-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.74, ALogP 2.28, HBA 5, HBD 1, PSA 89.53, QED 0.52
Compound (SMILES): COCc1n[nH]c(O)c1/C=N/CC(=O)OC
InChIKey: VOVITLBOCXJHAA-XCVCLJGOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 227.22, ALogP -0.15, HBA 6, HBD 2, PSA 96.8, QED 0.54
Compound (SMILES): O=C(N/N=C/C1CC=CCC1)c1cc2ccccc2cc1O
InChIKey: HDEOQWBSDUWDHP-XDHOZWIPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.35, ALogP 3.62, HBA 3, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): CCNc1c(NS(=O)(=O)c2ccc(OC)c(Cl)c2)c(=O)oc2ccccc12
InChIKey: LTDXBPSRJVIODS-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.86, ALogP 3.69, HBA 6, HBD 2, PSA 97.64, QED 0.6
Compound (SMILES): COc1cc(/C=N/NC(=O)CNC(=O)c2cccs2)ccc1O
InChIKey: JYMQNQQGRVJNNO-CAOOACKPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.37, ALogP 1.34, HBA 6, HBD 3, PSA 100.02, QED 0.55
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1)Nc1ccccc1Cl
InChIKey: COTWMNLNAFRYNF-MFKUBSTISA-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 456.93, ALogP 3.21, HBA 5, HBD 2, PSA 100.1, QED 0.4
Compound (SMILES): Cn1nc(C(F)(F)F)c(/C=N/c2ccc(Cl)cc2)c1O
InChIKey: KIKLKOCAJSIZEK-UBKPWBPPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 303.67, ALogP 3.55, HBA 4, HBD 1, PSA 50.41, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc(Cl)c2)c2cccc3cccnc23)cc1
InChIKey: MCZIUYZVJFBHFL-LQKURTRISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492.99, ALogP 4.54, HBA 5, HBD 1, PSA 91.73, QED 0.3
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc[n+]([O-])cc2)ccc1O
InChIKey: SRCYXKWWTFBYCB-OQLLNIDSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  32690 nM (pChEMBL 4.486000061035156)
Descriptors: MW 287.28, ALogP 0.8, HBA 5, HBD 2, PSA 97.86, QED 0.38
Compound (SMILES): COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(F)cc2)ccc1O
InChIKey: GHNYZNHKSLDUON-YDZHTSKRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.38, ALogP 4.61, HBA 5, HBD 1, PSA 59.12, QED 0.54
Compound (SMILES): O=C1NCCN=C1/C=C(/O)c1ccccc1
InChIKey: VCZDZGOEFJPJFX-DHZHZOJOSA-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 216.24, ALogP 1.16, HBA 3, HBD 2, PSA 61.69, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Br
InChIKey: RFLPYUZJKWECKD-YDZHTSKRSA-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 451.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.28, QED 0.34
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1/N=C/c1c[nH]c2ccccc12
InChIKey: AKFHCKXNAMBAKX-UFFVCSGVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.36, ALogP 2.7, HBA 3, HBD 1, PSA 65.53, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(C)o1
InChIKey: PLXIHRLPOBYJTH-XDHOZWIPSA-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 308.34, ALogP 3.6, HBA 4, HBD 2, PSA 74.83, QED 0.57
Compound (SMILES): CC1CCCC(C)N1/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: AGDMTVLVWTVRJX-MKILNOHCSA-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 287.36, ALogP 3.86, HBA 4, HBD 0, PSA 58.74, QED 0.48
Compound (SMILES): COc1ccc(/N=C/C2=C(O)c3ccccc3C2=O)c(OC)c1
InChIKey: GBVUDJINELPCMA-VXLYETTFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.32, ALogP 3.57, HBA 5, HBD 1, PSA 68.12, QED 0.88
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C\c1ccco1
InChIKey: NLHVCVYAVGNEMV-WQRHYEAKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.36, ALogP 2.18, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): C=CCN1CC(C)/C(=N\O)CC1C
InChIKey: VTPHNNZBUNFVAD-KHPPLWFESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 182.27, ALogP 1.73, HBA 3, HBD 1, PSA 35.83, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N/N=C\c1ccc(OC(=O)c2ccco2)cc1
InChIKey: SHBIXMBNSNZCFJ-WQRHYEAKSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 330.34, ALogP 3.36, HBA 6, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: UHPDBDJDMSQTHE-YBFXNURJSA-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 368.37, ALogP 3.5, HBA 7, HBD 1, PSA 110.63, QED 0.4
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1
InChIKey: MKJSGMZFEBQWPQ-JLHYYAGUSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.46, ALogP 3.09, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): CSc1ccc(/C=N/S(=O)(=O)c2ccccc2)cc1
InChIKey: YDWZMVNXUDIORF-RVDMUPIBSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 291.4, ALogP 3.22, HBA 3, HBD 0, PSA 46.5, QED 0.64
Compound (SMILES): C(=N\N1CCN(c2ccccc2)CC1)\c1ccncc1
InChIKey: TWUPBEURXSAWHI-JXAWBTAJSA-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 266.35, ALogP 2.24, HBA 4, HBD 0, PSA 31.73, QED 0.8
Compound (SMILES): O=C(O)CC1SC(N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)=NC1=O
InChIKey: MFOZQRIVAZORBG-CAOOACKPSA-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 388.36, ALogP 2.25, HBA 8, HBD 2, PSA 147.4, QED 0.43
Compound (SMILES): C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1ccccc1C
InChIKey: SCZAUSOJCRIPRC-XSFVSMFZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.42, ALogP 2.94, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): Cc1cc(C)n(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIKey: XLOZVDLJRZBCFP-OVCLIPMQSA-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 301.31, ALogP 1.56, HBA 6, HBD 1, PSA 102.42, QED 0.51
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)NCc1ccccc1
InChIKey: PKMNJWVIVYVFMR-OEAKJJBVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 362.43, ALogP 3.02, HBA 3, HBD 3, PSA 86.35, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC
InChIKey: TWCWIYMRHQSTDM-RGVLZGJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.46, ALogP 4.23, HBA 6, HBD 0, PSA 40.68, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(/C=N/n2cnc3ccccc3c2=O)=C(O)C1
InChIKey: MJVTYYBXVIFQLG-DJKKODMXSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 311.34, ALogP 2.43, HBA 6, HBD 1, PSA 84.55, QED 0.86
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)C2COc3ccccc3O2)cc1
InChIKey: XYKZQQXPDOQYLC-DEDYPNTBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.38, ALogP 2.57, HBA 5, HBD 1, PSA 69.15, QED 0.67
Compound (SMILES): CCOc1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: GNJIGZWHWWFBGY-XDHOZWIPSA-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 354.44, ALogP 3.43, HBA 7, HBD 1, PSA 61.53, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1csc(N)n1.CC(C)O
InChIKey: YQKPJMNRDFTKOF-DOELHFPHSA-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 345.43, ALogP 2.1, HBA 6, HBD 3, PSA 109.47, QED 0.55
Compound (SMILES): Oc1[nH]nc(C(F)(F)F)c1/C=N/Cc1cccc(C(F)(F)F)c1
InChIKey: CRHLEJDSXIJYAE-CGOBSMCZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.22, ALogP 3.77, HBA 3, HBD 2, PSA 61.27, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N/N=C2/CC(C)CC(C)(C)C2)c(C)o1
InChIKey: DLRNJGJKZWBVGE-LGMDPLHJSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 276.38, ALogP 3.83, HBA 3, HBD 1, PSA 54.6, QED 0.83
Compound (SMILES): COc1ccc(/C(=N\Nc2ccccc2C(=O)O)c2ccccc2)cc1
InChIKey: HLPFFWXALSZHTD-ATJXCDBQSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.39, ALogP 4.26, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccc(-n2cccc2)cc1
InChIKey: PEBMLKPGDHBHBX-CPNJWEJPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.33, ALogP 2.64, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CCn1c(/N=C/c2ccc(OC)cc2O)nc2ccccc21
InChIKey: VBDFNNRBVXDYIT-WOJGMQOQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 3.52, HBA 5, HBD 1, PSA 59.64, QED 0.75
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1ccccn1
InChIKey: BJWSTHRRVYHEGR-HIOLSYOPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 281.32, ALogP 2.52, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): COc1cc(/C=N/S(=O)(=O)CCc2ccccc2)ccc1O
InChIKey: TZXMBEHHIXJLIX-SFQUDFHCSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.38, ALogP 2.39, HBA 4, HBD 1, PSA 75.96, QED 0.83
Compound (SMILES): CC(C)c1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N
InChIKey: NSEJZDGYXVAWTM-GIDUJCDVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.31, ALogP 0.71, HBA 10, HBD 2, PSA 150.25, QED 0.51
Compound (SMILES): CN1C(=O)/C(=C/c2ccco2)S/C1=N/c1cccc(C(=O)O)c1
InChIKey: KACKSKKMNBHRSR-WBCCSYDZSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  7934 nM (pChEMBL 5.10099983215332)
Descriptors: MW 328.35, ALogP 3.21, HBA 5, HBD 1, PSA 83.11, QED 0.87
Compound (SMILES): CC(=C/c1ccccc1)/C=N/n1c(S)nnc1-c1ccncc1
InChIKey: UOWIBMOFVIKGGB-MDWFKHSNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 321.41, ALogP 3.57, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): NC(=S)N/N=C/c1coc2ccc(Br)cc2c1=O
InChIKey: BJZUIHCGSKFWLR-LNKIKWGQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.18, ALogP 1.72, HBA 4, HBD 2, PSA 80.62, QED 0.5
Compound (SMILES): Cc1cccc(/C=N/NC(=O)NC2CCCCC2)c1
InChIKey: NAUWYQRZERZFJE-LFIBNONCSA-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 259.35, ALogP 2.96, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): c1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1
InChIKey: GPJXKSUKJQPNSS-LKUDQCMESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.4, ALogP 4.62, HBA 3, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=CC(=O)c3ccccc32)cc1
InChIKey: TXFWTMBJLZVFHP-HTXNQAPBSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 3.18, HBA 3, HBD 0, PSA 63.57, QED 0.87
Compound (SMILES): Cc1cc(C)c2c(c1)/C(=N\N=c1\sc3ccccc3n1C)C(=O)N2
InChIKey: PBBUFRWYHOVFPJ-DYTRJAOYSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.42, ALogP 3.11, HBA 5, HBD 1, PSA 58.75, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: CLZKHENNWBLHOH-UFWORHAWSA-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 360.3, ALogP 1.32, HBA 6, HBD 3, PSA 133.93, QED 0.41
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1c(F)cccc1Cl
InChIKey: FVNBKSIMSIHINK-UFFVCSGVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.77, ALogP 4.21, HBA 4, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2ccccc2)n1O
InChIKey: DWIXADKDJHSOFY-MHWRWJLKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.29, ALogP 2.08, HBA 6, HBD 2, PSA 79.51, QED 0.44