lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)cc1
InChIKey: LCERDRNIALASDL-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 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): CCOC(=O)C(CCCCOc1cccc(CC)c1)C(=O)OCC
InChIKey: ZXKPRBCXFTUOOJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.43, ALogP 3.54, HBA 5, HBD 0, PSA 61.83, QED 0.35
Compound (SMILES): Cc1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)c(-n2nc3ccccc3n2)c1
InChIKey: HOKJWIQVBZTBLY-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 374.36, ALogP 3.86, HBA 7, HBD 0, PSA 100.15, QED 0.23
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CCc2ccccc21
InChIKey: IHCZZRFPMAHSIS-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.66, ALogP 3.25, HBA 3, HBD 0, PSA 50.27, QED 0.76
Compound (SMILES): CCNC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIKey: PXKBKZAWZXPPFU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 250.25, ALogP 0.85, HBA 3, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)C1=C(C#N)CN(C3CCCCC3)CN1CC2
InChIKey: CDFXHDABQJDUAK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.47, ALogP 3.4, HBA 5, HBD 0, PSA 48.73, QED 0.83
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)C2=C1CCCC2=O
InChIKey: USTVDMYIPPUUHS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 2.09, HBA 6, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): COc1ccc(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NC2CCCC2)c2ccc(OC)c(OC)c2)cc1
InChIKey: PVUPOTZMTFPOCY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 553.64, ALogP 3.3, HBA 9, HBD 3, PSA 159.1, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)s1
InChIKey: YMANULAJQZDRPN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.48, ALogP 0.79, HBA 5, HBD 3, PSA 118.36, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)NCCN1CCOCC1)c1ccco1
InChIKey: HWLNLTSOZHSTOA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.83, ALogP 2.25, HBA 5, HBD 2, PSA 83.81, QED 0.81
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCCC(C)C4)ccc3n2)CC1
InChIKey: XXUIMDJNJTYWQD-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 411.62, ALogP 4.11, HBA 4, HBD 1, PSA 34.64, QED 0.77
Compound (SMILES): CCn1c(S)nnc1C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: UVOXSHKDDMJPJQ-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 382.51, ALogP 2.16, HBA 7, HBD 1, PSA 77.32, QED 0.8
Compound (SMILES): O=C(CSc1nncs1)Nc1ccc(Cl)cn1
InChIKey: ADACYICSWRXQFJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 286.77, ALogP 2.32, HBA 6, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CCN1CCN(C(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)CC1
InChIKey: BOKBXFKYXWFEAB-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.53, ALogP 2.25, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): CCOC(=O)C1C(=O)C=C(Nc2ccccc2F)CC1c1ccccc1
InChIKey: ZPJLFOUFRGXAEH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.39, ALogP 4.06, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O)c1ccccc1
InChIKey: HJEUUIBKBPXGFF-UNOMPAQXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of myeloid cell leukemia sequence 1 (MCL1) interactions with BIM-BH3 peptide. (Class of assay: confirmatory) [Related pubchem assays: 2090 (Summary AID.), 2057 (Screening assay (MCL1 inhibitors).), 2168 (Screening assay (MCL1 inhibitors).)]
Measurement: IC50 = 11682 nM (pChEMBL 4.929999828338623)
Descriptors: MW 343.34, ALogP 3.92, HBA 5, HBD 0, PSA 65.49, QED 0.41
Compound (SMILES): S=C(NCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: ANHZFWMMEHONEN-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 368.93, ALogP 1.67, HBA 4, HBD 1, PSA 30.98, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)CCCOc2cccc(C)c2C)cc1OC
InChIKey: ZQXFOYQOLVPEBI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.48, ALogP 3.84, HBA 4, HBD 1, PSA 56.79, QED 0.64
Compound (SMILES): CC(=O)Nc1sc2c(c1C(N)=O)CCN(Cc1ccccc1)C2.Cl
InChIKey: MBBMQWCPENHESY-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 329.42, ALogP 2.36, HBA 4, HBD 2, PSA 75.43, QED 0.9
Compound (SMILES): CCCCNCc1nc(O)c2ccccc2n1.Cl
InChIKey: QXDBSBFTBMDCJX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 231.3, ALogP 2.23, HBA 4, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): O=C(CSc1nnnn1C1CCCCC1)Nc1ccc(F)cc1
InChIKey: KQHRDLHFZCZXKA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.41, ALogP 3.05, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): COC(=O)C1=C(C)NC(=O)CC1c1cc(Br)ccc1F
InChIKey: SCUXHZNCDFYLLT-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 342.16, ALogP 2.64, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1C
InChIKey: MZBGNUFRAXDPAT-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 233.27, ALogP 2.66, HBA 3, HBD 1, PSA 51.32, QED 0.83
Compound (SMILES): Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2cc3cc4c(cc3nc2O)OCO4)c1
InChIKey: NNIDQVUFYPAEBG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.59, ALogP 3.51, HBA 7, HBD 2, PSA 79.32, QED 0.52
Compound (SMILES): CCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1
InChIKey: UHOYTUNXFDHPFQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 411.37, ALogP 2.73, HBA 8, HBD 0, PSA 135.57, QED 0.14
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3cc4ccccc4cc3OC)c2C(N)=O)C1.Cl
InChIKey: IYYVRFBXLKMHJX-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 409.51, ALogP 3.64, HBA 5, HBD 2, PSA 84.66, QED 0.67
Compound (SMILES): NC(=O)c1ccc(-n2nnnc2Oc2ccccc2)cc1
InChIKey: WDAVAVJXCWAEAN-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 281.28, ALogP 1.55, HBA 6, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): COc1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1OC(C)C
InChIKey: SOTGNDYVCQLEPX-UKTHLTGXSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 41118 nM (pChEMBL 4.389999866485596)
Descriptors: MW 343.4, ALogP 3.89, HBA 6, HBD 0, PSA 57.12, QED 0.61
Compound (SMILES): CC(C)c1nc2sc3c(SCC(=O)NCc4ccco4)ncnc3c2c2c1CCC2
InChIKey: MYNPUNRLVWAFAP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.58, ALogP 4.85, HBA 7, HBD 1, PSA 80.91, QED 0.34
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c(=O)[nH]c1=O
InChIKey: UMYBABQINCMBAS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 405.41, ALogP 1.04, HBA 8, HBD 2, PSA 153.56, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)CCc2nc(O)c3ccccc3n2)cc1
InChIKey: KSWUVKMUQNFYFY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.38, ALogP 2.89, HBA 4, HBD 2, PSA 75.11, QED 0.76
Compound (SMILES): NC(=O)CC(NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1
InChIKey: DDDDLQQWSLOQDT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.47, ALogP 3.74, HBA 5, HBD 3, PSA 127.36, QED 0.32
Compound (SMILES): O=C(O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: SZUXQXGZFDIHCJ-IERDGZPVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.41, ALogP 3.3, HBA 6, HBD 2, PSA 106.2, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2nccn2Cc2ccccc2)cc1
InChIKey: CBINBXQSHWRCHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.37, ALogP 3.99, HBA 5, HBD 0, PSA 60.96, QED 0.53
Compound (SMILES): Cn1c(SCC(=O)N(Cc2ccccc2)C(C)(C)C)nc2ccccc21
InChIKey: VGJHEGOXPQFCNE-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 367.52, ALogP 4.49, HBA 4, HBD 0, PSA 38.13, QED 0.62
Compound (SMILES): CC(=O)c1noc(C)c1C(=O)Nc1nccs1
InChIKey: DCCOBTUXCVVDMN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 6465 nM (pChEMBL 5.190000057220459)
Descriptors: MW 251.27, ALogP 1.89, HBA 6, HBD 1, PSA 85.09, QED 0.84
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1
InChIKey: VQGVDSJADNOPFI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.55, ALogP 3.76, HBA 3, HBD 0, PSA 57.69, QED 0.67
Compound (SMILES): CC1CCc2nn(CC(=O)NCCCN3CCCCC3)cc2C1
InChIKey: HXMLAJMYQIQMIU-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 318.47, ALogP 2, HBA 4, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): COc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3C)cc1
InChIKey: PDLXAZWHBDUHNE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.51, ALogP 3.87, HBA 6, HBD 0, PSA 96.88, QED 0.44
Compound (SMILES): COc1cc(/C=C2/CCC/C(=C\c3cc(O)c(OC)c(Cl)c3)C2=O)cc(Cl)c1O
InChIKey: TYDRJXNCYVKYQC-QSPLRUFESA-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 435.3, ALogP 5.64, HBA 5, HBD 2, PSA 75.99, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)NNC(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: PYUWBQPUQQMHOL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 354.37, ALogP 1.57, HBA 4, HBD 3, PSA 99.77, QED 0.73
Compound (SMILES): CCn1cc(C2=NC(C(C)C)CO2)c2ccccc21
InChIKey: BVRXMOFXDTXBLS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.35, ALogP 3.46, HBA 3, HBD 0, PSA 26.52, QED 0.83
Compound (SMILES): COCCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1ccccc1F
InChIKey: GONXTWCHQKNIGC-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 420.51, ALogP 2.96, HBA 6, HBD 1, PSA 84.42, QED 0.71
Compound (SMILES): CC(C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: PCCABXLFRHGOQA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.92, ALogP 2.09, HBA 5, HBD 1, PSA 97.38, QED 0.75
Compound (SMILES): CC(=O)NCCc1cc2cc(C)c(C)cc2nc1O
InChIKey: MYYZFXSOMBJRBZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 2.24, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CC(C)CC(=O)n1sc(NC(=O)c2ccccc2)nc1=O
InChIKey: BBJHCWYVJLCXTK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.36, ALogP 2.24, HBA 6, HBD 1, PSA 81.06, QED 0.94
Compound (SMILES): COc1ccccc1CC(=O)NCc1csc(-c2cccs2)n1
InChIKey: HGDLUUABXYNYJN-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 344.46, ALogP 3.74, HBA 5, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1
InChIKey: NJUKUSJSWYRLAQ-JPAWQYAOSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 340.31, ALogP 2.64, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): COC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: ZHLXMOCANFFGJO-HMMYKYKNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.44, ALogP 4.28, HBA 4, HBD 1, PSA 60.33, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cccc2ccccc12)c1cccs1
InChIKey: QWMMZMCPCHWSCU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.38, ALogP 3.7, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): Cc1cc(N2C(=O)C3CC=CCC3C2=O)cc(C)c1Br
InChIKey: QABXOPSAHXPLOQ-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 334.21, ALogP 3.52, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): C=CCN1C(=O)CSc2ccc(C(=O)N3CCC4(CC3)OCCO4)cc21
InChIKey: VLJMIGNHEHFEQQ-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 374.46, ALogP 2.29, HBA 5, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): CCOP(=O)(Cc1ccc(C(C)(C)CC(C)=O)o1)OCC
InChIKey: WWUGOXUXPNRBQI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.33, ALogP 4.3, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(C(=O)NNS(=O)(=O)c3ccccc3[N+](=O)[O-])cs2)n1
InChIKey: XYSATTVUORZBJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.42, ALogP 2.19, HBA 9, HBD 2, PSA 149.12, QED 0.41
Compound (SMILES): COc1ccc(CC(=O)Nc2c(C(N)=O)oc3ccccc23)cc1OC
InChIKey: GTHDFKOUYVXQRZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.36, ALogP 2.73, HBA 5, HBD 2, PSA 103.79, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: FXFBLWNLPAPHJH-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 350.42, ALogP 2.35, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3n2)cc(OC)c1OC
InChIKey: RICFUAMDKSPOKF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 456.5, ALogP 5.38, HBA 6, HBD 1, PSA 86.75, QED 0.38
Compound (SMILES): CN1CCC(N(C)C(S)=Nc2ccc(SC(F)F)cc2)CC1
InChIKey: FYOQYIXESROLGZ-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 345.48, ALogP 3.94, HBA 3, HBD 1, PSA 18.84, QED 0.39
Compound (SMILES): CCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: OKBUXDLUHZTVFX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 343.39, ALogP 3.81, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc2ccccc2c1
InChIKey: ULIKPOUUZVBUAI-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 327.39, ALogP 5.33, HBA 5, HBD 1, PSA 68.56, QED 0.52
Compound (SMILES): CCCCN(CC)CCCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: UHQWWXMFPSGPEU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 470.73, ALogP 4.89, HBA 5, HBD 2, PSA 47, QED 0.21
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LVTUPRXONRVHRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.43, ALogP 2.84, HBA 6, HBD 3, PSA 122.6, QED 0.37
Compound (SMILES): O=C(NC1CCCCC1)C1CCCN(S(=O)(=O)c2ccc(Br)s2)C1
InChIKey: QFAMJSVUZOJZTH-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 435.41, ALogP 3.36, HBA 4, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)NCc2ccccc2F)cc1
InChIKey: GXFIVUPZTJVBSF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 307.35, ALogP 2.16, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C(C1CCC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: VTYYCXUKPKMBEI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.34, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1
InChIKey: WDKFNACFSWGEEZ-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 460.51, ALogP 2.69, HBA 7, HBD 1, PSA 111.24, QED 0.66
Compound (SMILES): C=C(C)Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: LOMDKRYLIQBPHG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.33, ALogP 3.49, HBA 4, HBD 1, PSA 61.32, QED 0.73
Compound (SMILES): [O-][S+](Cc1ccc(Br)cc1)Cc1nnc(SCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: HCTYWNLENRYFCB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 532.92, ALogP 6.42, HBA 5, HBD 0, PSA 53.77, QED 0.19
Compound (SMILES): Cl.Nc1scc(-c2ccncc2)c1Cl
InChIKey: VQOVULQESBAVJF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 210.69, ALogP 3.05, HBA 3, HBD 1, PSA 38.91, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(-c2sc(Nc3ccccc3)n[n+]2-c2ccc(F)cc2)cc1.[Cl-]
InChIKey: WILMGCRQMADDEA-UHFFFAOYSA-M
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 419.55, ALogP 5.82, HBA 4, HBD 1, PSA 32.04, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1
InChIKey: FRUSNVDKBLAUPO-DVECYGJZSA-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 449.5, ALogP 3.61, HBA 6, HBD 2, PSA 98, QED 0.48
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)c1
InChIKey: UWLQLFDMZYCJEY-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 436.46, ALogP 2.22, HBA 6, HBD 1, PSA 109.85, QED 0.48
Compound (SMILES): Cn1c(C(=O)NCc2cccs2)cc2oc3ccccc3c21
InChIKey: OXBONIFOUSLQLR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.38, ALogP 3.92, HBA 4, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc12
InChIKey: SHPHLUIFAHDPOV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.41, ALogP 1.18, HBA 6, HBD 0, PSA 80.98, QED 0.64
Compound (SMILES): O=c1c2ccccc2nnn1Cc1ccc(F)cc1
InChIKey: OKTKGIJIYNBNOE-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 255.25, ALogP 1.98, HBA 4, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): Cc1sc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C#N)c1C
InChIKey: YNJUGKHCEOIJOA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.37, ALogP 2.55, HBA 4, HBD 0, PSA 61.17, QED 0.59
Compound (SMILES): S=C(NCc1ccco1)Nc1ccc(N2CCOCC2)cc1
InChIKey: RBNWQPAPYMXHBT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.41, ALogP 2.6, HBA 4, HBD 2, PSA 49.67, QED 0.85
Compound (SMILES): O=C(CSc1cn(CCNC(=O)c2cccs2)c2ccccc12)NC1CCCC1
InChIKey: AJJHBISTGBMVTK-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 427.6, ALogP 4.28, HBA 5, HBD 2, PSA 63.13, QED 0.53
Compound (SMILES): CCOc1ccc(N2C(=O)CC(Sc3ncccn3)C2=O)cc1
InChIKey: JKRHYAAWAHXBDG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.38, ALogP 2.3, HBA 6, HBD 0, PSA 72.39, QED 0.62
Compound (SMILES): Cc1ccc(O)c(NC(=O)CSc2[nH]nc(C)c2[N+](=O)[O-])c1
InChIKey: JEEHKZYEWREUEN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.35, ALogP 2.37, HBA 6, HBD 3, PSA 121.15, QED 0.34
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: IBHOWEJCMULNCA-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 344.84, ALogP 4.56, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QCMGFWVZIVDQKD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 393.49, ALogP 2.27, HBA 5, HBD 2, PSA 109.57, QED 0.81
Compound (SMILES): NNc1ccc(Cl)nn1
InChIKey: FXYQRYGWWZKUFV-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 144.57, ALogP 0.42, HBA 4, HBD 2, PSA 63.83, QED 0.44
Compound (SMILES): CCc1nccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: ABZADKJVLLTSOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.29, ALogP 1.59, HBA 6, HBD 0, PSA 95.1, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2ccc(Cl)cn2)cc1
InChIKey: YBYLGTYUIGNZLK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 335.82, ALogP 3.94, HBA 4, HBD 2, PSA 63.58, QED 0.38
Compound (SMILES): Cc1sc2nc(CN(C(=O)NC3CCCCC3)C3CCCCC3)nc(O)c2c1C
InChIKey: DKUGQUZYVZAURK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.59, ALogP 5.19, HBA 5, HBD 2, PSA 78.35, QED 0.72
Compound (SMILES): Cc1cnc(NC(=O)CN2CCN(c3ccccn3)CC2)s1
InChIKey: NOYHQEFAVNSJFV-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 317.42, ALogP 1.61, HBA 6, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cccnc2)cc1OC
InChIKey: UFCXBLGDUQHMAZ-SOFGYWHQSA-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 284.32, ALogP 2.75, HBA 4, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(NC(S)=NCc2ccc3c(c2)OCO3)cc1
InChIKey: PNEJUAWZCCLRSJ-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 316.38, ALogP 3.32, HBA 4, HBD 2, PSA 52.08, QED 0.52
Compound (SMILES): CCc1ccc(Nc2nnc(SCc3cc(=O)n4ccsc4n3)s2)cc1
InChIKey: IELBCLFXWWPKBY-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 401.54, ALogP 4.21, HBA 9, HBD 1, PSA 72.18, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)C2CCCN32)cc1
InChIKey: WABYCFMTJHKMJD-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 379.42, ALogP 2.71, HBA 5, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2C)c([N+](=O)[O-])c1
InChIKey: LWAWJQANVCPXDU-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.8, ALogP 3.43, HBA 6, HBD 1, PSA 107.77, QED 0.44