lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1cccc2c1ccc1ncccc12
InChIKey: VAXVWLQKOFVEEX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 12774 nM (pChEMBL 4.889999866485596)
Descriptors: MW 224.22, ALogP 3.3, HBA 3, HBD 0, PSA 56.03, QED 0.36
Compound (SMILES): CSc1ccc(/C=C/C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: KMHZOWMHIAAMLI-JXMROGBWSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 339.46, ALogP 3.17, HBA 4, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): Cc1nnc(NC(=O)c2cccn(Cc3cccc([N+](=O)[O-])c3)c2=O)s1
InChIKey: YDURXTPEXGDCLE-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 371.38, ALogP 2.22, HBA 8, HBD 1, PSA 120.02, QED 0.54
Compound (SMILES): CCn1c(CNC(=O)COc2ccc(C(C)C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C
InChIKey: OSVSKRIJVLINNA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.61, ALogP 4.29, HBA 7, HBD 2, PSA 98.14, QED 0.38
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccc(F)cc2)S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: ZUXITSULWUULGM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.51, ALogP 2.99, HBA 4, HBD 2, PSA 95.16, QED 0.6
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)Nc1cccc(F)c1
InChIKey: KZRRNOXXNYLZSA-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.33, ALogP 3.17, HBA 4, HBD 1, PSA 55.51, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=NN1C(=O)c3ccccc3C1=O)C(=O)N2
InChIKey: ZJPZYRZFXBVEHQ-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 321.29, ALogP 1.65, HBA 5, HBD 1, PSA 88.07, QED 0.85
Compound (SMILES): Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12
InChIKey: JXQJWJVSXBROGH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.32, ALogP 3.35, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(C)n2)cc1
InChIKey: VZSSVRAQYMTPHQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 327.39, ALogP 4.06, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CCOc1ccc(-c2ncncc2-c2ccc(OC)cc2)c(O)c1
InChIKey: LRLYXVMEGQFJRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.36, ALogP 3.92, HBA 5, HBD 1, PSA 64.47, QED 0.77
Compound (SMILES): O=C(c1cc(-c2ccccc2O)on1)N1CCCCCC1
InChIKey: SMOYOIOMAHKAGP-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 286.33, ALogP 3.06, HBA 4, HBD 1, PSA 66.57, QED 0.92
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCCc3ccccn3)c3ccccc3n2)c(C)c1
InChIKey: JOAVQBOPYAJLFW-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 381.48, ALogP 4.89, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CC2NCCN(Cc3ccccc3)C2=O)cc1
InChIKey: GQEVKWYRTPBUFV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.42, ALogP 2.32, HBA 3, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): Cc1cc(Cl)ccc1Oc1ncnc2oc(-c3ccccc3)cc12
InChIKey: OCVUXRPCFYJURB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.78, ALogP 5.64, HBA 4, HBD 0, PSA 48.15, QED 0.49
Compound (SMILES): Clc1ccc(Cn2ncc3c(NCc4cccnc4)ncnc32)cc1
InChIKey: PTDOGUKLBPGEGZ-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 350.81, ALogP 3.54, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CS(=O)(=O)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc21
InChIKey: LJSWWGGROVVFSW-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 410.47, ALogP 1.58, HBA 6, HBD 1, PSA 102.01, QED 0.82
Compound (SMILES): Oc1nc(Nc2nc3ccccc3o2)nc2c1CCCC2
InChIKey: OXMSLFZFCXGFLW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 282.3, ALogP 2.95, HBA 6, HBD 2, PSA 84.07, QED 0.75
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: OWFSYOWZTHMGPX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.54, ALogP 1.65, HBA 8, HBD 2, PSA 106.42, QED 0.52
Compound (SMILES): NC(=O)c1nn(-c2cccc(Cl)c2)c(=O)cc1O
InChIKey: MFGJQVGVVATWLJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.66, ALogP 0.69, HBA 5, HBD 2, PSA 98.21, QED 0.83
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(C)CCc2ccccc2)cc1OC
InChIKey: HRMRAISLQHPIGQ-WYMLVPIESA-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 339.44, ALogP 3.85, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1ccccc1COC(=O)c1nn(-c2ccccc2)nc1N
InChIKey: ANPGRBQAOVZIIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.34, ALogP 2.51, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): c1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCCO5)n23)cc1
InChIKey: OTZDFDJHVMDPTA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 4.52, HBA 7, HBD 0, PSA 48.65, QED 0.49
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1
InChIKey: YWBQLJPBFAEUSW-NTEUORMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.31, ALogP 1.95, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC(CN1CCN(C)CC1)OC(=O)c1ccccc1Cl
InChIKey: JDBVIAAKYJHKPC-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 296.8, ALogP 2.13, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1
InChIKey: MZIDXSFYUWDXIU-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 303.66, ALogP 2.44, HBA 5, HBD 0, PSA 93.41, QED 0.48
Compound (SMILES): Cc1ccc2c3c1C(=O)C(=O)N3C(C)(C)CC2C
InChIKey: WDCRHFDWGSWJCT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.31, ALogP 2.81, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): O=C(CC1(O)C(=O)Nc2ccccc21)c1cccc(-n2cccc2)c1
InChIKey: RCMXEOKHVBYRMO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 2.89, HBA 4, HBD 2, PSA 71.33, QED 0.72
Compound (SMILES): N#CCc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: FWYABNDIBQSDPB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 285.73, ALogP 4.05, HBA 2, HBD 2, PSA 64.92, QED 0.89
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: VWQXRTXWFPMFHU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 426.89, ALogP 4.99, HBA 7, HBD 1, PSA 90.14, QED 0.47
Compound (SMILES): COc1ccc(C2CC3(O)NC(=O)C(C#N)(C3C)C2(C#N)C#N)cc1
InChIKey: UOJQEHSZVBJXEH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 336.35, ALogP 1.18, HBA 6, HBD 2, PSA 129.93, QED 0.83
Compound (SMILES): CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: FASCBJORSNYGDP-LTGZKZEYSA-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 477.59, ALogP 2.79, HBA 8, HBD 0, PSA 98.78, QED 0.52
Compound (SMILES): O=C1C2C3C=CC(C3=C3CCCCC3)C2C(=O)N1Cc1ccccc1
InChIKey: XOSPGPNKDYEJGU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 333.43, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): Cc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1.Cl
InChIKey: DJTRQSJNROZKMH-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 311.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Nc5ccc(F)cc5)C4)nc32)cc1
InChIKey: JBZKMUABWHPCKB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.5, ALogP 3.83, HBA 7, HBD 2, PSA 109.06, QED 0.48
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1
InChIKey: BIFACVPLICYREH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.22, ALogP 5.04, HBA 4, HBD 1, PSA 68.02, QED 0.51
Compound (SMILES): Cc1ccc(SCC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: KEKHFZHRQBTUCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.41, ALogP 4.76, HBA 2, HBD 1, PSA 32.86, QED 0.56
Compound (SMILES): O=C(c1ccc(Cn2cc(Cl)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: GIVXLWYCBOZHTC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.88, ALogP 3.55, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1
InChIKey: VILSSXNTUJDBAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.43, ALogP 4.58, HBA 5, HBD 2, PSA 89.8, QED 0.58
Compound (SMILES): CCCC1C2CN(C(C)=O)CC=C2C(C#N)=C(N)C1(C#N)C#N
InChIKey: WYNSZOSOXLKGEO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.37, ALogP 1.59, HBA 5, HBD 1, PSA 117.7, QED 0.83
Compound (SMILES): COc1cc(C)nc(-n2nc(C)cc2OC)n1
InChIKey: RHAXSHUQNIEUEY-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 234.26, ALogP 1.3, HBA 6, HBD 0, PSA 62.06, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(O)n1
InChIKey: XRLNQPVPOBXXOY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.33, ALogP 1.63, HBA 7, HBD 3, PSA 104.57, QED 0.57
Compound (SMILES): COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC
InChIKey: HHGIZIQTSMFYJE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.49, ALogP 3.96, HBA 5, HBD 1, PSA 80.76, QED 0.66
Compound (SMILES): Cc1cnc(NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)s1
InChIKey: URDBYAMRXAYDQY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1nc[nH]c1CCN.Cl.Cl
InChIKey: BVJIXYJOFWYOBL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1cccc2cccnc12
InChIKey: RAEGRZPQCSGOGU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.18, ALogP 4.49, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CN(C)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: DPCLRKHMVWANLC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.79, ALogP 3.24, HBA 3, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c(C)oc2ncn(CC(C)C)c(=O)c12
InChIKey: LDICGVSBIQLTFG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.42, ALogP 3.52, HBA 6, HBD 1, PSA 86.36, QED 0.74
Compound (SMILES): O=C(NCCc1ccccn1)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: RSPIRFIELJNCPK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/Nc3ccccc3)c3ccccc3C2=O)cc1
InChIKey: HFRRJVTXYKMIDJ-RCCKNPSSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.34, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc(N4CCOCC4)c4c(c3c2N)CCCC4)c1
InChIKey: BAFUKYGPMNXVRO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.55, ALogP 4.15, HBA 6, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cccnc2C(=O)O)c1C
InChIKey: USNCFHMCPPFNGU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.3, ALogP 2.13, HBA 5, HBD 2, PSA 105.59, QED 0.84
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3s2)CC1
InChIKey: IDDOAIPPHZAADB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.46, ALogP 2.13, HBA 7, HBD 0, PSA 84.22, QED 0.66
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(C)cc1
InChIKey: MNNPDOLZLNLHFC-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 329.35, ALogP 3.05, HBA 5, HBD 1, PSA 73.86, QED 0.85
Compound (SMILES): Cc1ccc(NC(S)=Nc2ccccn2)cc1C
InChIKey: SMDWBSIOSQLAMA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.36, ALogP 3.73, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: CLTYNXMLKDGQNL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.48, ALogP 3.2, HBA 7, HBD 1, PSA 97.03, QED 0.49
Compound (SMILES): O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccc(Cl)cc1
InChIKey: FXAGMNAQEGMZBL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 383.83, ALogP 4.24, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
InChIKey: LWRBVKNFOYUCNP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.41, ALogP 2.7, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Nc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: PWLMSCCFNGGPGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.64
Compound (SMILES): O=C(c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1)N1CCCCC1
InChIKey: ALWYYGCCXGNLKQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 376.42, ALogP 4.07, HBA 5, HBD 0, PSA 81.27, QED 0.51
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
InChIKey: JVUZXOHKBRAKFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.35, ALogP 3.61, HBA 7, HBD 1, PSA 90.25, QED 0.56
Compound (SMILES): Sc1nnc(Cc2noc3ccccc23)n1-c1ccc(Cl)cc1
InChIKey: QLOIXBFEJTXUNY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.81, ALogP 3.94, HBA 6, HBD 1, PSA 56.74, QED 0.57
Compound (SMILES): COc1cc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)ccc1OCC(C)C
InChIKey: XVUWKODEMDTSRK-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.51, ALogP 3.36, HBA 7, HBD 1, PSA 86.33, QED 0.6
Compound (SMILES): O=C(NNC(=S)NCCCN1CCOCC1)c1ccncc1
InChIKey: QVNQMZQYUISNCT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.42, ALogP -0.09, HBA 5, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): C=C(Br)Cn1c(CCCC)nc2ccccc21
InChIKey: SXFJKUCNGXQRJM-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 293.21, ALogP 4.29, HBA 2, HBD 0, PSA 17.82, QED 0.8
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CC(c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1
InChIKey: OFCPKYHSGXECAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.48, ALogP 4.73, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Br)cc1F
InChIKey: URVNQAKFEJMNHO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.14, ALogP 4.23, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(OC(F)(F)F)cc2)o1
InChIKey: JUSRMHCLVCCOMC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 465.39, ALogP 6.3, HBA 6, HBD 1, PSA 90.39, QED 0.33
Compound (SMILES): CC1CCN(c2ccc(-c3cccc(NC(=O)c4ccco4)c3)nn2)CC1
InChIKey: UXCWZUFMWPVYFA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 4.23, HBA 5, HBD 1, PSA 71.26, QED 0.75
Compound (SMILES): CN1CCN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1
InChIKey: NWHFPTVSFCZSAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.4, HBA 5, HBD 1, PSA 56.92, QED 0.58
Compound (SMILES): CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: RRFZYBOJKXIXGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.42, ALogP 1.5, HBA 7, HBD 1, PSA 73.85, QED 0.74
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21.Cl
InChIKey: PAZSYTCTHYSIAO-WVFSJLEKSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 481.53, ALogP 1.65, HBA 8, HBD 2, PSA 128.03, QED 0.49
Compound (SMILES): COc1ccc(-c2sc(Nc3ccc(F)c(F)c3F)nc2CCC(=O)NN)cc1
InChIKey: IDJBQPNEJOVELL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.43, ALogP 3.9, HBA 6, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: GBZVSHWDVFKSFZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 321.38, ALogP 3.05, HBA 4, HBD 1, PSA 56.03, QED 0.81
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccco1
InChIKey: IMUMCVJFVZECHQ-SDNWHVSQSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.3, ALogP 2.7, HBA 6, HBD 1, PSA 81.26, QED 0.68
Compound (SMILES): CN(C)C/C=C(\c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
InChIKey: WFUAVXYXJOQWAZ-FCVRRRHYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): Cc1ccccc1CNC(=O)C(=O)NCC(c1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UFNFOIPMNBDDRU-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 477.01, ALogP 3.66, HBA 5, HBD 2, PSA 92.34, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)nc1
InChIKey: VEQAAHSTFNHWPL-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 336.37, ALogP 0.28, HBA 6, HBD 1, PSA 109.74, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(C(c3nnnn3CCc3ccccc3)C(C)C)CC2)cc1
InChIKey: OYLYCFUSDUNROE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.56, ALogP 3.44, HBA 7, HBD 0, PSA 59.31, QED 0.56
Compound (SMILES): C=COCCNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: JJSXSFVLJZHRET-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 275.13, ALogP 3.28, HBA 2, HBD 2, PSA 50.36, QED 0.64
Compound (SMILES): Cc1cccnc1NC(=O)CCNS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: XAKSQJIEARNRFD-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 431.47, ALogP 0.25, HBA 8, HBD 2, PSA 132.16, QED 0.57
Compound (SMILES): COCCCNC(=O)c1ccccc1Sc1ccc(NC(C)=O)nc1
InChIKey: SEDXMCOGODDGDU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.45, ALogP 2.96, HBA 5, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3ccsc3c2=O)cc1
InChIKey: ACGSDORDPFKNJN-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 429.57, ALogP 3.2, HBA 7, HBD 1, PSA 73.22, QED 0.46
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C)c(F)c4F)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: HVCOQKVPBHAGIB-BTKUGFOPSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 655.72, ALogP 6.06, HBA 5, HBD 0, PSA 71.85, QED 0.23
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: OQVPLKYUMQVLCS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 2.35, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCOc1ccc(NC2=NCCC(=O)N2Cc2cccs2)cc1.Cl
InChIKey: LNHZNWZFEDGAJR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 329.43, ALogP 3.35, HBA 5, HBD 1, PSA 53.93, QED 0.92
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIKey: FUFOOIIBUUVZRR-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 330.84, ALogP 2.26, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3F)c3c(nc2n(C)c1=O)-c1ccccc1C3O
InChIKey: SELLBKADZAKJMX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.39, ALogP 2.5, HBA 6, HBD 1, PSA 77.12, QED 0.54
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(=O)n(Cc2ccccc2)c1=O
InChIKey: AGDYZDHPQZAPQW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.55, ALogP 3.43, HBA 9, HBD 1, PSA 126.28, QED 0.26
Compound (SMILES): COc1ccc(C(=O)NCC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: BASQNKYIHLNNAM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.39, ALogP 1, HBA 5, HBD 1, PSA 92.09, QED 0.85
Compound (SMILES): CCOC(=O)c1nnn(-c2nonc2N)c1CN(CC)c1ccccc1
InChIKey: YJTZGWYVYHDESV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 357.37, ALogP 1.44, HBA 10, HBD 1, PSA 125.19, QED 0.62
Compound (SMILES): CCOc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1C
InChIKey: AMURJGJOPDSDPT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.4, ALogP 2.95, HBA 5, HBD 0, PSA 61.19, QED 0.85
Compound (SMILES): CC12CCCCC1(O)[N+]([O-])=C1CCCCC1=[N+]2[O-]
InChIKey: RSURCJPOXVTFIU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 10931.02 nM (pChEMBL 4.960000038146973)
Descriptors: MW 252.31, ALogP 1.5, HBA 3, HBD 1, PSA 72.37, QED 0.52
Compound (SMILES): O=C(COc1ccccc1)N1CCN(CC2CC=CCC2)CC1.O=C(O)C(=O)O
InChIKey: YQLXEQZJJTUABQ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.43, ALogP 2.57, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIKey: YWIOUPMFCNIXTP-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 376.34, ALogP 4.54, HBA 4, HBD 2, PSA 68.18, QED 0.7