lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1
InChIKey: LOASZADHDISCNM-UGKGYDQZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.61, ALogP 3.46, HBA 5, HBD 1, PSA 57.17, QED 0.66
Compound (SMILES): COc1cccc(CN2CCC(C(=O)N3CCN(c4ccccc4F)CC3)CC2)c1OC.O=C(O)C(=O)O
InChIKey: AYYUARVGRIJNTO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.55, ALogP 3.4, HBA 5, HBD 0, PSA 45.25, QED 0.69
Compound (SMILES): Cc1noc(C)c1CN(C(S)=NC1CC1)c1ccccc1
InChIKey: PVCFWKRNAXZNSD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.42, ALogP 3.75, HBA 3, HBD 1, PSA 41.63, QED 0.53
Compound (SMILES): Cl.Nc1c2ccccc2nc2ccccc12.O
InChIKey: OREJEGKBQBIJSJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: CCZOYPRFCYOLCC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.45, ALogP 3.56, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccsc2)c(C)c1
InChIKey: OKUJXVMEDWECEW-RIYZIHGNSA-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 282.37, ALogP 3.91, HBA 3, HBD 1, PSA 52.89, QED 0.69
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: FOHRIYWXIKTXKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 441.51, ALogP 1.62, HBA 5, HBD 2, PSA 112.65, QED 0.66
Compound (SMILES): CC(=O)c1cc(CN2CCC(n3nccc3NC(=O)c3ccccc3)CC2)cs1
InChIKey: GTGVLFMEVWFCLH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 408.53, ALogP 4.24, HBA 6, HBD 1, PSA 67.23, QED 0.62
Compound (SMILES): CCCC(=O)C1=C(Nc2cccc([N+](=O)[O-])c2)CC(C)(C)C(C(=O)OC)C1=O
InChIKey: FYTFJEFNDXTNGZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.42, ALogP 3.42, HBA 7, HBD 1, PSA 115.61, QED 0.25
Compound (SMILES): CCOC(=O)C(NC(=O)Cc1ccccc1)(Nc1cc(C)on1)C(F)(F)F
InChIKey: ZKKYPQKXZQTTLG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.34, ALogP 2.58, HBA 6, HBD 2, PSA 93.46, QED 0.56
Compound (SMILES): COc1cc(NS(C)(=O)=O)c(OC)cc1NC(=O)c1cccc(F)c1
InChIKey: FYWMAUDOUHYIDZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.39, ALogP 2.47, HBA 5, HBD 2, PSA 93.73, QED 0.82
Compound (SMILES): Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)N1CCc2ccccc21
InChIKey: UCPBHYJZEOLNPC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 462.6, ALogP 4.23, HBA 8, HBD 1, PSA 75.94, QED 0.41
Compound (SMILES): CCOC(=O)CNC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1
InChIKey: DNGAVZYCRRCEHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.4, ALogP 1.12, HBA 9, HBD 1, PSA 111.89, QED 0.36
Compound (SMILES): CC1=NN(C(=Nc2ccccc2)Nc2nnc(C)s2)[C@H](c2cccc3ccccc23)S1
InChIKey: XFVDJYLPGSKDJT-NRFANRHFSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.59, ALogP 6.18, HBA 6, HBD 1, PSA 65.77, QED 0.3
Compound (SMILES): O=C1CSC(=S)N1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIKey: RRKYQMSICRZRNO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 323.31, ALogP 0.97, HBA 7, HBD 0, PSA 100.83, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCCN(C)c1ccccc1)cn2C
InChIKey: OLGKFXONEIBPIB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 484.62, ALogP 2.83, HBA 6, HBD 1, PSA 91.72, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)CN(C)C(=O)c2ccc3ccccc3c2)c1
InChIKey: NUHKSNSDIWDVCR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.4, ALogP 3.56, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): Nc1nc(CSc2nc[nH]n2)nc(Nc2ccc(F)cc2)n1
InChIKey: MCXVVYZJZJYNDY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.34, ALogP 1.75, HBA 8, HBD 3, PSA 118.29, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Cl)cc1C1COC(=O)C1=N
InChIKey: SLQDTAAKPOUONN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.68, ALogP 1.96, HBA 4, HBD 2, PSA 79.25, QED 0.8
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(-c2ccccc2O)n1-c1ccccc1
InChIKey: KXLBYNUMPQWLCA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.52, ALogP 5.14, HBA 7, HBD 1, PSA 77.24, QED 0.32
Compound (SMILES): Cc1cc(NC(S)=Nc2cccnc2)ccc1Br
InChIKey: DTUJMBUAXAIRJY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.23, ALogP 4.18, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): C=CCCCCCCCCC(=O)Nc1ncccn1
InChIKey: UQSGIVHSLXUQGQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.37, ALogP 3.72, HBA 3, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: VRKGHLXNGWRSAN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.31, ALogP 3.17, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Fc1cccc(NCc2ccoc2)c1
InChIKey: ZWQNOZWJDMSJAH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 191.21, ALogP 3.03, HBA 2, HBD 1, PSA 25.17, QED 0.81
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2Cc2ccco2)c1
InChIKey: IMRUGNUOMGZGLZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.46, ALogP 3.64, HBA 8, HBD 0, PSA 79.38, QED 0.43
Compound (SMILES): c1cncc(CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1
InChIKey: URYCEUUOCZGBLL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.42, ALogP 3.67, HBA 7, HBD 0, PSA 69.63, QED 0.49
Compound (SMILES): Cc1ccc(C)n1-c1ccccc1N
InChIKey: ZCCGWYQXOIOJRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 186.26, ALogP 2.68, HBA 2, HBD 1, PSA 30.95, QED 0.68
Compound (SMILES): COc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1
InChIKey: ZHQRTDNWFWQSPA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.35, ALogP 2.19, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccc(C(=O)c2ccsc2N)cc1
InChIKey: RPZLQCNOOFNYNF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 233.29, ALogP 2.57, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): CCC(C(=O)Nc1nc(C)c(C)s1)c1ccccc1
InChIKey: YXNKPMQBSYSJPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.39, ALogP 3.89, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1ccc(NC(=O)CN(C)Cc2c(O)ccc3ccccc23)cc1
InChIKey: HUQXKVFFAAZKBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 334.42, ALogP 3.92, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)NCCc1ccccc1
InChIKey: OXEWSQRVAHSYQM-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.54, ALogP 3.71, HBA 6, HBD 2, PSA 85.35, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIKey: QUABCQYORDWCJX-LFYBBSHMSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 330.23, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(O)C1CCCCC1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: QWANGLOVFHFFIW-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.4, ALogP 3.19, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CSc1ncccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: NSDVENHAEMFISB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.49, ALogP 5.46, HBA 6, HBD 1, PSA 64.11, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N=C2N=C(Nc3ccc(C(C)=O)cc3)c3ccccc32)cc1
InChIKey: KCQOUJHIYKGHEN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.44, ALogP 5.04, HBA 4, HBD 1, PSA 70.89, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)c1
InChIKey: SXIDTKNMFJLQRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 448.52, ALogP 3.07, HBA 5, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(NCC1CCCC(CNC(=O)N2CCc3ccccc32)C1)N1CCc2ccccc21
InChIKey: ADQOQDWLPPQSFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.57, ALogP 4.34, HBA 2, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)C1c1ccco1
InChIKey: JWZLICQVNSESKC-OBGWFSINSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 343.38, ALogP 3.81, HBA 6, HBD 1, PSA 81.26, QED 0.46
Compound (SMILES): O=C(Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2)c1ccco1
InChIKey: PMCAXFXEDHWMKT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.36, ALogP 2.15, HBA 6, HBD 1, PSA 94.2, QED 0.79
Compound (SMILES): COc1ccccc1Oc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O
InChIKey: VTQBCUYUZXWSSX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.29, ALogP 2.17, HBA 5, HBD 1, PSA 93.14, QED 0.85
Compound (SMILES): Cc1ccc(SCCC(=O)Nc2cccnc2)cc1
InChIKey: QMBNONGIYCEIHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.37, ALogP 3.51, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: PFDZQAXAZFNQNH-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 461.36, ALogP 2.95, HBA 6, HBD 1, PSA 92.78, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1S(=O)(=O)NNc1ncccc1[N+](=O)[O-]
InChIKey: YRMVVNUKZQCGGG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 352.33, ALogP 1.08, HBA 8, HBD 2, PSA 140.53, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)cnc2SCC(=O)Nc2c(C)cccc2C)cc1
InChIKey: DRPADJNVZJHVKA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 545.64, ALogP 5.63, HBA 6, HBD 3, PSA 105.12, QED 0.24
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCCSc1nc2ccccc2s1
InChIKey: GYHULBHSEIWTON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.6, ALogP 3.21, HBA 9, HBD 1, PSA 88.81, QED 0.35
Compound (SMILES): Cc1nn2c(COc3ccc(NC(=O)c4ccccc4)cc3)nnc2c2ccccc12
InChIKey: KEEWMJWHAPWCAR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.45, ALogP 4.42, HBA 6, HBD 1, PSA 81.41, QED 0.46
Compound (SMILES): CC(CCc1ccccc1)NC(=O)CC(C)c1ccccc1
InChIKey: DBZJGQXPYGNZGH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.43, ALogP 4.32, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(CN(Cc2nc(O)c3ccccc3n2)C(=O)C(C)(C)C)cc1
InChIKey: JBXBRZCQGFGYKG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.92, HBA 5, HBD 1, PSA 75.55, QED 0.73
Compound (SMILES): COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCC(=O)O)cc1
InChIKey: CRNNKDRRLSENRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.8, ALogP 3.62, HBA 4, HBD 2, PSA 84.86, QED 0.75
Compound (SMILES): CN(NS(=O)(=O)c1ccc(Br)cc1)c1nc(C(F)(F)F)nc2ccccc12
InChIKey: GDTPYQIISIAIND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.26, ALogP 3.74, HBA 5, HBD 1, PSA 75.19, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(c2cc(N3CCCC3)nc(C)n2)CC1
InChIKey: GGHVDGSILJDMND-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.47, ALogP 2.72, HBA 6, HBD 0, PSA 44.73, QED 0.84
Compound (SMILES): Cc1ccc(N2C(=O)CSC2c2c(F)cccc2Cl)cc1
InChIKey: BAXVFRKYXMJMGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 321.8, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=S)c2ccccn2)c1
InChIKey: LVPFOOUKUCCKIN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 242.35, ALogP 3.49, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1
InChIKey: RZRPAYMPQRKYAV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.25, ALogP 5.17, HBA 4, HBD 2, PSA 84.23, QED 0.63
Compound (SMILES): CCc1cccc(NC(=O)C2CC2c2ccccc2)c1
InChIKey: CDNIWRNMHWCQAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.36, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(F)cc1
InChIKey: PPSILBHHHONORU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.34, ALogP 2.33, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCCC1CCC2(C)C3=C(CCC3)CC[N+]2(C)C1.[I-]
InChIKey: LVDYPSZRFCRNQX-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.43, ALogP 4.29, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CCC(CC)N1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccccc2F)CC1
InChIKey: FLBKCIODNUDDOO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.52, ALogP 3.74, HBA 7, HBD 0, PSA 84.51, QED 0.4
Compound (SMILES): COc1ccc(N=C(S)N2CCN(c3ncccn3)CC2)c(OC)c1
InChIKey: HYEXVCAFVORFQW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.46, ALogP 2.23, HBA 6, HBD 1, PSA 63.08, QED 0.51
Compound (SMILES): CN1CCN(C2=NC(=O)/C(=C/c3ccccc3OS(=O)(=O)c3ccccc3)S2)CC1
InChIKey: FEASKJVKZUJPBY-CYVLTUHYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.55, ALogP 2.67, HBA 7, HBD 0, PSA 79.28, QED 0.53
Compound (SMILES): CC1CCc2cc(F)ccc2N1C(=O)CSc1nnc(-c2cccs2)n1C
InChIKey: LOXCLALFGGZQSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 4.14, HBA 6, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Cl)cc2NC(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: JWDPJXGDDGSJJO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.83, ALogP 3.25, HBA 5, HBD 1, PSA 78.72, QED 0.66
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cccs1
InChIKey: PBSNHJKBAUTXDS-WJDWOHSUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.42, ALogP 3.63, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CN(C)CC(O)CN1C(=O)NC(C)(C)C1=O
InChIKey: QMTVFLPQQFBNTL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 229.28, ALogP -0.76, HBA 4, HBD 2, PSA 72.88, QED 0.62
Compound (SMILES): Cc1ccc(CNCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3nc2O)cc1
InChIKey: CRYYCJQWEBWGSV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.53, ALogP 5.02, HBA 5, HBD 2, PSA 62.97, QED 0.49
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC(C)c2ccccc2)c(O)c2ccccc21
InChIKey: VCWIDDGEGXGHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.45, ALogP 4, HBA 4, HBD 2, PSA 71.33, QED 0.69
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2nc(O)c3ccccc3n2)c2ccccc21
InChIKey: XDTYJOWCVORNRC-PTNGSMBKSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 331.38, ALogP 3.63, HBA 4, HBD 1, PSA 66.32, QED 0.73
Compound (SMILES): CC1Cc2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIKey: URTDNWZWNHPMCT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.32, ALogP 3.55, HBA 3, HBD 0, PSA 46.38, QED 0.63
Compound (SMILES): O=C1Nc2cc(C(F)(F)F)ccc2N2CCCCC12
InChIKey: ALVHALYHZSSJEM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.25, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCC1CCCCC1.O=C(O)C(=O)O
InChIKey: XYQFLXCEGDRXLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.55, ALogP 2.12, HBA 5, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): CCCCNc1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: QXTFPADPHONNDK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 254.33, ALogP 0.99, HBA 5, HBD 3, PSA 92.91, QED 0.66
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O
InChIKey: DEFLGEHUZICESO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 374.49, ALogP 1.95, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): CCCCN1CCN=C1S
InChIKey: CUKQFZDGLCFERQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 158.27, ALogP 1.39, HBA 2, HBD 1, PSA 15.6, QED 0.61
Compound (SMILES): CCC(=O)N1NC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1c1ccccc1
InChIKey: MKEGIIYXUZMRHO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.38, ALogP 1.18, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): COc1ccccc1-c1c(C)nn2c(-c3ccccc3)cc(C)nc12
InChIKey: GPYIQCMONZPSNS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.4, ALogP 4.69, HBA 4, HBD 0, PSA 39.42, QED 0.55
Compound (SMILES): O=C(NCCN1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1
InChIKey: KOHWNGMMGLSWMT-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.55, ALogP 2.65, HBA 7, HBD 1, PSA 70.59, QED 0.65
Compound (SMILES): Cc1nnc(SCCn2c(N3CC(C)CC(C)C3)nc3c2c(=O)n(C)c(=O)n3C)s1
InChIKey: WOUXDIFUJDHOAK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.61, ALogP 1.87, HBA 11, HBD 0, PSA 90.84, QED 0.55
Compound (SMILES): O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIKey: LTYDUGMEVNJKON-IZZDOVSWSA-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 471.62, ALogP 2.46, HBA 4, HBD 1, PSA 86.79, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)cc1
InChIKey: JGCHABGRPVVSIH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.37, ALogP 1.81, HBA 6, HBD 1, PSA 98.23, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ncnc3sccc23)cc1
InChIKey: GUNWDSJRUUOCKM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.43, ALogP 1.99, HBA 6, HBD 2, PSA 97.97, QED 0.74
Compound (SMILES): COc1ccccc1NC(=O)c1sc2nc(Cc3ccccc3)cc(C(F)(F)F)c2c1N
InChIKey: OECNNJDZPNGGFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.48, ALogP 5.75, HBA 5, HBD 2, PSA 77.24, QED 0.4
Compound (SMILES): Cc1ccc(SCc2nc3ccccc3[nH]2)cc1
InChIKey: SDRFZJATLRBKSA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.36, ALogP 4.16, HBA 2, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)cc1
InChIKey: OCCSXCWPCFAXKI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.51, ALogP 2.7, HBA 6, HBD 1, PSA 98.08, QED 0.63
Compound (SMILES): O=C(Nc1ccc(C2CCCCC2)cc1)C1CCCN(c2ncccn2)C1
InChIKey: NSCYFSAHCNNRRU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.49, ALogP 4.38, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1ccccc1CN(C)C(=O)c1ccc2ccccc2n1
InChIKey: BKGGRKBRNNCRDF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.37, ALogP 3.82, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)c3ccccc3C(=O)O)ccc12
InChIKey: JNTKEAMBUQPWJO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.3, ALogP 3.05, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): O=c1c2ccc(Cl)cc2[nH]c(=S)n1CCCN1CCOCC1
InChIKey: YGXFWZQOIBYSSJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.85, ALogP 2.43, HBA 5, HBD 1, PSA 50.26, QED 0.87
Compound (SMILES): O=C(O)CCCCN1C(=O)/C(=C\c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)SC1=S
InChIKey: ZPWORYYJRHISSQ-NLRVBDNBSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 533.67, ALogP 6.3, HBA 6, HBD 1, PSA 76.07, QED 0.17
Compound (SMILES): CCCc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2
InChIKey: HQXKEYSITRFAGY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.41, ALogP 3.96, HBA 5, HBD 1, PSA 71.08, QED 0.9
Compound (SMILES): O=C(c1ccoc1)N1CCCC(Nc2ccc(F)c(F)c2)C1
InChIKey: OBTQDODKZPWEOH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.31, ALogP 3.27, HBA 3, HBD 1, PSA 45.48, QED 0.95
Compound (SMILES): COc1cccc(CNC(=O)c2nnn(CC(=O)Nc3ccc(Br)cc3)c2N)c1
InChIKey: QQVOUOCWZHYYQY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 459.3, ALogP 2.2, HBA 7, HBD 3, PSA 124.16, QED 0.5