lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(O)c(C)c(O)c1
InChIKey: YPIDZFLQKNEKRA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.16, ALogP 1.41, HBA 3, HBD 2, PSA 49.69, QED 0.64
Compound (SMILES): COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NCCCn4ccnc4)cc3N2)cc1OC
InChIKey: DMRAFMLFNLCGNI-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 478.48, ALogP 3.58, HBA 8, HBD 2, PSA 95.23, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(C)cc2C)c(C)c1C
InChIKey: SRVSDRHBEHLWIR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.38, ALogP 2.36, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=N[C@H]1c1cccc(F)c1
InChIKey: BXTITEMPRRRNBG-QFIPXVFZSA-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 409.51, ALogP 4.43, HBA 5, HBD 1, PSA 53.93, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIKey: BHAMCCHTKMXXMD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 452.3, ALogP 5.05, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2ccc(F)cc2)c1C
InChIKey: CSRFJVBJCWTRHM-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 305.37, ALogP 3.95, HBA 3, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): COc1ccc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc1OC
InChIKey: VRXVKNFEZVONPS-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 356.45, ALogP 3.15, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CCO[C@@H]1OC(C(N)=O)=C[C@H](C2CCCCC2)[C@H]1CCCO
InChIKey: BDHKBJOWVLQPMI-CKEIUWERSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.42, ALogP 2.33, HBA 4, HBD 2, PSA 81.78, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: DYNGLVQFFBSENM-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.73
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)NCc4ccco4)c(C)nc32)cc1
InChIKey: DXNHMFBZNWEGGK-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 402.5, ALogP 4.5, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): O=C(Cn1ncc2c3ccccc3nc-2c1O)Nc1ccc(F)cc1F
InChIKey: UIYLQKIOJMQJAC-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 354.32, ALogP 3.16, HBA 5, HBD 2, PSA 80.04, QED 0.59
Compound (SMILES): Cl.O=C(c1cccc(S(=O)(=O)NCc2ccccc2)c1)N1CCN(Cc2ccccc2)CC1
InChIKey: QRNVQNGJRPKIFI-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 449.58, ALogP 3.12, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): COc1ccc(C(C#N)c2nc3ccccc3nc2Cl)cc1
InChIKey: ZNRMOGLCIZDYNO-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 309.76, ALogP 3.95, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): CN=C(S)N(Cc1ccc2c(c1)OCO2)C1CC(=O)N(c2ccccc2)C1=O
InChIKey: PPUHJLJDXLWRCE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 397.46, ALogP 2.47, HBA 5, HBD 1, PSA 71.44, QED 0.37
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)F)nc(-c2ccccc2)n1
InChIKey: PXGAZZSLFJADRL-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 316.28, ALogP 4.54, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC1=C(C)C(=O)N(CCC(=O)O)C1=O
InChIKey: FBYUKWLOYLEBCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.19, ALogP 0.17, HBA 3, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)NCc2ccc(Cl)cc2)cc1OC
InChIKey: UXAWUPHQRVJVGZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 376.84, ALogP 2.33, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cccc2c(-c3nn[nH]n3)ccnc12
InChIKey: OIMWCUJPCKKPSJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7244 nM (pChEMBL 5.139999866485596)
Descriptors: MW 213.2, ALogP 1.12, HBA 5, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): COCCCN=C(S)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)OC)cc2)CC1
InChIKey: PWUPSODWEGXSGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.51, ALogP 0.88, HBA 6, HBD 2, PSA 100.54, QED 0.18
Compound (SMILES): O=C(COc1ccc2ccccc2c1)Nc1cccc2cccnc12
InChIKey: ADUYJLHRGZYFOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 4.41, HBA 3, HBD 1, PSA 51.22, QED 0.6
Compound (SMILES): COc1ccc(C2/C=C\CN(Cc3ccncc3)CC(=O)N2Cc2ccc(F)cc2)cc1
InChIKey: QOOLCJGHOYZJRW-IHWYPQMZSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 431.51, ALogP 4.37, HBA 4, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(CC(=O)NCCc2ccccc2)CC1
InChIKey: NOQSHLFWRBYFJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.49, ALogP 2.74, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CN2CCc3ccccc32)c1
InChIKey: VXLGVNPMTZGTDD-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 331.4, ALogP 1.34, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): CCC(C)c1ccccc1NC(=O)C(C)N(C)Cc1cccc(OC)c1.O=C(O)C(=O)O
InChIKey: MLWSGSBUJXRPDK-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 354.49, ALogP 4.67, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3c2CCCC3)cc1
InChIKey: ZPQMSAHRWBOMHB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 285.34, ALogP 3.73, HBA 3, HBD 1, PSA 51.47, QED 0.93
Compound (SMILES): CC1(C)Cc2c(sc3nc(SCC(=O)N4CCOCC4)nc(N)c23)CO1
InChIKey: QCQRPFAXRRCOTL-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 394.52, ALogP 2.08, HBA 8, HBD 1, PSA 90.57, QED 0.63
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: SNKXUMLGRFCBME-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.31, ALogP 3.2, HBA 5, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2ccccc2N2CCCC2)c1
InChIKey: VMMMPEOZMRHMDE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)cc1
InChIKey: KOVGSOPWQJPRNF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.39, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1
InChIKey: IRKMOAWZRZMSCU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.11, ALogP 2.63, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3cccc(Cl)c3C(=O)OC21
InChIKey: HXPKVYAUWDJCRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 345.74, ALogP 3.19, HBA 5, HBD 0, PSA 65.07, QED 0.78
Compound (SMILES): Clc1ccc(COn2c(-c3ccc(Cl)cc3Cl)nc3ncccc32)cc1
InChIKey: YMZVLZHCYJIACQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.68, ALogP 5.69, HBA 4, HBD 0, PSA 39.94, QED 0.44
Compound (SMILES): COc1cccc(CNC(=O)CCc2c(C)c3ccc(O)c(C)c3oc2=O)c1
InChIKey: KBFHANQVNVZLEB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.43, ALogP 3.37, HBA 5, HBD 2, PSA 88.77, QED 0.64
Compound (SMILES): Cc1ccccc1OCC(=O)N(Cc1ccc(C(C)C)cc1)C1CCS(=O)(=O)C1
InChIKey: TXUZQTXLXAFQNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.56, ALogP 3.71, HBA 4, HBD 0, PSA 63.68, QED 0.69
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccccn1
InChIKey: JKLDPZUPFREDIE-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 214.23, ALogP 2.12, HBA 3, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SCC(N)=O)n2CC)cc1
InChIKey: IRWOOWBFQMJRCA-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 397.53, ALogP 1.57, HBA 7, HBD 1, PSA 111.18, QED 0.64
Compound (SMILES): CCOc1ccc(CCNC(=O)C(CC)n2nc(C)n3c(cc4sccc43)c2=O)cc1OCC
InChIKey: AFIAJHYZDKXGIX-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 482.61, ALogP 4.13, HBA 8, HBD 1, PSA 86.86, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2ccc(COc3ccc(C)cc3)o2)cc1
InChIKey: UASOBPWPVHFFDY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.38, ALogP 4.43, HBA 4, HBD 1, PSA 60.7, QED 0.72
Compound (SMILES): COCCCN=C(S)NNC(S)=NCCCOC
InChIKey: IZJORFUDFWSICZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 294.45, ALogP 0.73, HBA 4, HBD 4, PSA 67.24, QED 0.18
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc2ccccc2c1
InChIKey: XOJZKBQRFDQLMF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.44, ALogP 4.66, HBA 4, HBD 1, PSA 56.15, QED 0.56
Compound (SMILES): CCOc1ccc(CCNC(=O)c2sc3nc4n(c(=O)c3c2C)CCCC4)cc1
InChIKey: BZVLELNBYMWIFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.53, ALogP 3.47, HBA 6, HBD 1, PSA 73.22, QED 0.67
Compound (SMILES): CC(C)N(C(=O)COC(=O)CNC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: XVTQBHHEWQRNIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.3, ALogP 3.16, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): CCC(C(=O)Nc1ccccc1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIKey: JOPQHAKSDYGOQN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify STAT1 inhibitors: luminescence-based cell-based dose response assay for STAT1 inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1263 (Confirmation screen (STAT1, 3X%INH)), 920 (Primary screen (STAT1, 1X%INH)), 862 (Primary screen (STAT3, 1X%INH)), 1303 (Counterscreen (NF-kappaB, 3X%INH)), 1803 (Summary (STAT1 inhibitors)), 1411 (Dose Response counterscreen (STAT1, 3XIC50)), 1310 (Counterscreen (STAT3, 3X%INH)), 1396 (Counterscreen (STAT3, 3X%INH))]
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 427.57, ALogP 2.9, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCCCCCCC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O
InChIKey: HPINNGXHNFNVPU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.42, ALogP 2.59, HBA 5, HBD 2, PSA 104.54, QED 0.53
Compound (SMILES): C=CCNc1nc(-c2cc3ccccc3o2)cs1
InChIKey: GUIVINMKNHTJJH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 256.33, ALogP 4.15, HBA 4, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](CO)NC(=O)c2cc([N+](=O)[O-])cc(I)c2NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: UENYKYZCJXUOIE-MLCQCVOFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 796.58, ALogP -0.96, HBA 11, HBD 9, PSA 298.21, QED 0.09
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccccc2Cl)C(C(=O)OC)=C1
InChIKey: YNFAAYXYBIPRAI-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 365.81, ALogP 2.5, HBA 6, HBD 0, PSA 65.07, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C1CCCCC1
InChIKey: XLUWLALVFQUZHQ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.43, ALogP 3.88, HBA 5, HBD 1, PSA 85.34, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1
InChIKey: AZXVHGLYSPMUHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 37360 nM (pChEMBL 4.429999828338623)
Descriptors: MW 449.51, ALogP 4.24, HBA 7, HBD 1, PSA 97.8, QED 0.49
Compound (SMILES): CCc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
InChIKey: DONFASZEPYXVMK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 5.01, HBA 5, HBD 0, PSA 59.23, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)NC1=NCN(CCO)CN1
InChIKey: HJEZOROETXMPNW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 264.35, ALogP -1.13, HBA 6, HBD 3, PSA 94.03, QED 0.56
Compound (SMILES): CCOC(=O)CNc1ccc(OC(F)(F)F)cc1
InChIKey: FNHJUHOZXLJSJE-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 263.21, ALogP 2.56, HBA 4, HBD 1, PSA 47.56, QED 0.83
Compound (SMILES): CCOC(=O)c1cc(NC(=O)c2cnccn2)cc(C(=O)OCC)c1
InChIKey: OKPXXHIILXDGLS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.34, ALogP 2.08, HBA 7, HBD 1, PSA 107.48, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)CC1
InChIKey: APWUESDEUKQBMU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.61, ALogP 3.45, HBA 8, HBD 0, PSA 93.45, QED 0.51
Compound (SMILES): COc1cccc(OCCOCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.Cl
InChIKey: IHOARFRRPLKGOV-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 434.96, ALogP 2.92, HBA 6, HBD 1, PSA 54.4, QED 0.55
Compound (SMILES): C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIKey: BKIRLRRJQGLMNR-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 460.53, ALogP 3.63, HBA 6, HBD 0, PSA 72.22, QED 0.48
Compound (SMILES): CCCCCCn1c(C(C)NC(=O)c2ccco2)nc2ccccc21
InChIKey: KZLPAAATSBKGPW-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 339.44, ALogP 4.7, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): NC(=O)C1CCN(CC(=O)Nc2ccccn2)CC1
InChIKey: SILFSEQHJIZSFK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 262.31, ALogP 0.22, HBA 4, HBD 2, PSA 88.32, QED 0.81
Compound (SMILES): CP(=O)(Nc1ccccn1)Oc1ccc(Cl)cc1
InChIKey: ODBGAQZFFZSUIA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.67, ALogP 4.05, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): OC1CCCN(Cc2cccc3ccccc23)C1
InChIKey: YEZFYEJRKPRXID-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.33, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: QWJMXURFUSFTNV-AUEPDCJTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 501.61, ALogP 7.92, HBA 2, HBD 1, PSA 46.17, QED 0.29
Compound (SMILES): CC(C)CC(=O)Nc1ccc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1
InChIKey: GYQMOOXTWFLNHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.43, ALogP 2.96, HBA 6, HBD 2, PSA 118.36, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccco1
InChIKey: XBNRXPLHQAHKKY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.27, ALogP 1.06, HBA 5, HBD 2, PSA 97.64, QED 0.8
Compound (SMILES): CCOc1ccc(CC(=O)N2CCN=C2SC)cc1
InChIKey: CMUDQQOGZGDLPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.38, ALogP 2.19, HBA 4, HBD 0, PSA 41.9, QED 0.85
Compound (SMILES): Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCCN(C)C)cc12
InChIKey: JJCRZGZRPJNFEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.49, ALogP 4.41, HBA 4, HBD 0, PSA 34.47, QED 0.46
Compound (SMILES): O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIKey: SNOBYYPKMVMRFW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.35, ALogP 2.14, HBA 7, HBD 1, PSA 111.68, QED 0.34
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCCCCC3)c(C#N)c1C
InChIKey: FJGFNKXGFDFUNI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 468.6, ALogP 4.76, HBA 8, HBD 1, PSA 115.87, QED 0.48
Compound (SMILES): O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)NCc2ccco2)s1
InChIKey: UIOPYIOWKZSCRW-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 403.44, ALogP 2.01, HBA 7, HBD 1, PSA 109.58, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: OTJABGLNFNSTKM-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 = 38528 nM (pChEMBL 4.409999847412109)
Descriptors: MW 491.57, ALogP 5.08, HBA 6, HBD 2, PSA 101.93, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: GSHAQNLOTQWYDL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 405.48, ALogP 1.64, HBA 7, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: QHMGJVQGUNNSPA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.38, ALogP 2.83, HBA 8, HBD 2, PSA 108.47, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)n(S(=O)(=O)c2ccc(C)cc2)c2ccc(O)c(C(=O)O)c12
InChIKey: JSYMYFBITWCTGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.44, ALogP 3.08, HBA 7, HBD 2, PSA 122.9, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(O)cc(NNC(=O)CC#N)nc2n(C)c1=O
InChIKey: YTJGYTOVJIZDRK-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 304.27, ALogP -1.31, HBA 9, HBD 3, PSA 142.04, QED 0.6
Compound (SMILES): CCOc1nc(NCCO)nc(NCCC2=CCCCC2)n1
InChIKey: PQZUAEJOVNQYGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.4, ALogP 1.98, HBA 7, HBD 3, PSA 92.19, QED 0.6
Compound (SMILES): O=C(CCc1nc(-c2cccs2)no1)NCc1ccc(F)cc1Cl
InChIKey: AKQCIYSEXRDIJY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 365.82, ALogP 3.84, HBA 5, HBD 1, PSA 68.02, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: NOSADEAMGGURNG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.97, ALogP 2.35, HBA 5, HBD 1, PSA 72.96, QED 0.75
Compound (SMILES): CCc1nn(-c2ccccc2)c(=S)c2ccccc12
InChIKey: BIRIAQCSWBTPJZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.37, ALogP 4.32, HBA 3, HBD 0, PSA 17.82, QED 0.64
Compound (SMILES): Cc1ccc(C2OC(=O)c3ccccc32)cc1
InChIKey: FCWFNXMQIVEVLU-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 224.26, ALogP 3.25, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)c2ccc(C)c(C)c2)c1
InChIKey: ZCJXXJDCBAIUTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 3.88, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(C)c1ccc(NC(=O)CN2C(=O)CN=C(c3ccccc3)c3cc(Cl)ccc32)cc1
InChIKey: ITHTVAOJVIPHQM-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 446.94, ALogP 4.23, HBA 4, HBD 1, PSA 65.01, QED 0.64
Compound (SMILES): O=C(NCCCO)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GYDSTQXJLLEDBS-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 378.39, ALogP 3.65, HBA 6, HBD 3, PSA 113.42, QED 0.44
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(Cc3ccccc3)n2-c2ccccc2)s1
InChIKey: GRDLXSABAGQUBD-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 436.57, ALogP 4, HBA 8, HBD 1, PSA 85.59, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(S)=NNC(=O)c2cccnc2)cc1
InChIKey: PLTDUXXHYQOSGF-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 314.41, ALogP 3.25, HBA 3, HBD 3, PSA 66.38, QED 0.35
Compound (SMILES): CN1CCN(c2cc(-c3cc(O)c4ncccc4c3)ccn2)CC1
InChIKey: INYHMKFEIYIEMI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15566 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.4, ALogP 2.75, HBA 5, HBD 1, PSA 52.49, QED 0.79
Compound (SMILES): CCN=C(S)NNc1ccccc1
InChIKey: DPELBGAJWVGUJS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 195.29, ALogP 1.91, HBA 2, HBD 3, PSA 36.42, QED 0.3
Compound (SMILES): Cc1cc(NCCCCO)n2c(nc3ccccc32)c1C#N
InChIKey: GNABGVZGNPIOIL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.36, ALogP 2.85, HBA 5, HBD 2, PSA 73.35, QED 0.71
Compound (SMILES): CCOC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1
InChIKey: QAKAROOQGMZEQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.35, ALogP 1.07, HBA 5, HBD 1, PSA 81.7, QED 0.76
Compound (SMILES): CCCN(CCC)c1nc2ccccc2n2c(C)nnc12
InChIKey: WIOYPCJBJJRBFS-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 3.21, HBA 5, HBD 0, PSA 46.32, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)c1
InChIKey: HHAZCSMPBQWFJO-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 420.47, ALogP 3.93, HBA 6, HBD 1, PSA 86.75, QED 0.61
Compound (SMILES): CC(C)CCNC(=O)CSc1nc2ccccc2s1
InChIKey: CCPNDSGKYPSRIK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.44, ALogP 3.55, HBA 4, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2cccc3ccccc23)cc1
InChIKey: INBKIMKOZNZUMS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.55, ALogP 3.92, HBA 4, HBD 2, PSA 78.51, QED 0.56