lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cc2ccc(OC)cc2nc1SCC(=O)Nc1cc(C)on1
InChIKey: HPILOPASTLEWIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 3.83, HBA 6, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): NC1=CC(=O)c2cccc3cccc1c23
InChIKey: GWTHLYJSIHTVPG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 195.22, ALogP 2.34, HBA 2, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): CC(=O)c1ccc(-c2ccc(Cn3c(C)nc4cc(N)c(C)nc43)cc2)cc1
InChIKey: OCEBEYZKSLTKGZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify epi-absorbance assay artifacts. (Class of assay: confirmatory) 
Measurement: IC50 = 6285 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.46, ALogP 4.55, HBA 5, HBD 1, PSA 73.8, QED 0.53
Compound (SMILES): Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(C)CC3)c(O)nc12
InChIKey: RMYLYRWYGPEVCL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92517 nM (pChEMBL 4.033999919891357)
Descriptors: MW 429.53, ALogP 2.62, HBA 8, HBD 1, PSA 83.2, QED 0.52
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(=O)O)c2)ccc1OCc1ccc(Cl)cc1
InChIKey: LRGZDVZRQLEOKY-YBFXNURJSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 462.89, ALogP 5.17, HBA 5, HBD 2, PSA 108.65, QED 0.35
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: PVKTUPSPVOCINT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.53, ALogP 3.61, HBA 7, HBD 1, PSA 105.4, QED 0.66
Compound (SMILES): Cc1oc2cc(O)ccc2c(=O)c1Oc1ccc2ccccc2c1
InChIKey: QIIZNHXDDPRFQN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.33, ALogP 4.75, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(Sc2ccc(Cl)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: JIWCDSDZLKNGDM-ACCUITESSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 377.86, ALogP 6.02, HBA 4, HBD 1, PSA 65.61, QED 0.44
Compound (SMILES): Cc1ccc(-c2csc(N)n2)s1
InChIKey: UXNSNCTVNSWUGZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 196.3, ALogP 2.76, HBA 4, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: BJFPPILHFRTJTD-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 321.33, ALogP 3.08, HBA 5, HBD 1, PSA 72.47, QED 0.69
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCC2)c1cccs1
InChIKey: ZFDKMZPINGTQSH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 3.25, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)c1
InChIKey: TUVFQDXDUQYEJA-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 282.37, ALogP 2.52, HBA 5, HBD 2, PSA 99.62, QED 0.82
Compound (SMILES): Cc1ccc(-c2nnc3n2N=C(c2ccccc2Br)CS3)cc1
InChIKey: OPAGGJQWNIEXLG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.29, ALogP 4.37, HBA 5, HBD 0, PSA 43.07, QED 0.66
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCc1ccccc1
InChIKey: ZFDSPMWGSWVSQU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.35, ALogP 3.68, HBA 2, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)o2)c1
InChIKey: BHZUADXFFCJVJD-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 30155 nM (pChEMBL 4.519999980926514)
Descriptors: MW 486.59, ALogP 4.3, HBA 7, HBD 1, PSA 114.63, QED 0.45
Compound (SMILES): COc1cccc(NC2=Nc3cccc4cccc2c34)c1
InChIKey: FHSZDGCXOARJMU-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)o1
InChIKey: YBPHTKMACUYNBI-RIYZIHGNSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.29, ALogP 2.82, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc(C)[n+](CCO)c(-c3ccc(OCC)cc3)c2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZKYYMPZOVWWFGZ-UHFFFAOYSA-M
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 378.49, ALogP 4.41, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): COc1ccccc1-c1nnc2sc(COc3ccc(Cl)cc3Cl)nn12
InChIKey: KDEIWIGENYCHKU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 407.28, ALogP 4.75, HBA 7, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(=O)NNC(=S)NC(=O)c3c(-c4ccccc4)noc3C)[nH]n2)cc1
InChIKey: ITHPJRLXRMOBAQ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  6510 nM (pChEMBL 5.185999870300293)
Descriptors: MW 476.52, ALogP 3, HBA 7, HBD 4, PSA 134.17, QED 0.26
Compound (SMILES): N#CC1=C(c2ccccc2)/C(=C/c2ccccc2)OC1=O
InChIKey: PEODVUVNVGIRIB-WJDWOHSUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.29, ALogP 3.56, HBA 3, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12
InChIKey: XDAMEQLIEISCQF-BDWMUDNWSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.41, ALogP 2.69, HBA 6, HBD 1, PSA 68.88, QED 0.64
Compound (SMILES): c1cncc(-c2nnc(-c3cccnc3)nn2)c1
InChIKey: OLXAHCQKLVGQOG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 236.24, ALogP 1.39, HBA 6, HBD 0, PSA 77.34, QED 0.67
Compound (SMILES): Cl.O=C(Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIKey: GPQGVTLBJKGBFE-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.32, ALogP 3.28, HBA 5, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COC(=O)c1ccccc1NC1c2ccccc2C(=O)N1c1cccnc1
InChIKey: UNHSODANZBMGKD-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 359.39, ALogP 3.64, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCCCCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: DHYINZKOECIVEY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3857 nM (pChEMBL 5.409999847412109)
Descriptors: MW 307.39, ALogP 4.29, HBA 3, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): Cc1ccccc1C1=NCC(=O)N(CC(=O)NCc2ccco2)c2sc3c(c21)CCCC3
InChIKey: OGNMIHJERRUPCO-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 447.56, ALogP 4.03, HBA 5, HBD 1, PSA 74.91, QED 0.64
Compound (SMILES): CC(=O)O.COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: RVDNVOIMMVZFMF-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 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): CC(C)C1C(C#N)=C(N)SC(N)=C1C#N
InChIKey: JXNJFLYVHJFAPM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.3, ALogP 1.39, HBA 5, HBD 2, PSA 99.62, QED 0.7
Compound (SMILES): Cc1ccc(Nc2nc(-c3cccs3)cs2)nc1
InChIKey: LBFZDXJHGLLUAA-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 273.39, ALogP 4.32, HBA 5, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1NCc1ccco1)c1ccc(Cl)cc1
InChIKey: YYMKVZDPEVQRDY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.87, ALogP 4.29, HBA 6, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)CSc2nc[nH]n2)cc1
InChIKey: DVMQPRYXQFNDLM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.38, ALogP 3.08, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): O=C(/C(=C/c1cccc(Cl)c1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: DFXBECUFRBOWLA-JXAWBTAJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.83, ALogP 5.64, HBA 2, HBD 1, PSA 45.75, QED 0.38
Compound (SMILES): O=C(NCc1ccco1)Nc1ccc2nsnc2c1
InChIKey: IMRMESCFQPEPOQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.31, ALogP 2.61, HBA 5, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): Cc1ccsc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: WWOQNJVDQYBSQU-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.33, ALogP 3.08, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CCNCC1
InChIKey: JLVLNPGKFHWCCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.3, ALogP 2.85, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): CCOC(=O)C1(S(=O)(=O)c2ccccc2)CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: RDQPGXJOUZSIHR-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 421.95, ALogP 3.71, HBA 5, HBD 0, PSA 63.68, QED 0.67
Compound (SMILES): Cc1ccc(C(CC(=O)c2ccco2)SCCO)cc1
InChIKey: PIRIGGVEFQHHDW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.38, ALogP 3.63, HBA 4, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): COc1cccc(-c2nc(NC(C)(C)C)c3ccccc3n2)c1O
InChIKey: UUWPJRYWDZWHQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 4.22, HBA 5, HBD 2, PSA 67.27, QED 0.76
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)ccc1O
InChIKey: SZESRDLHBLPEJF-LDADJPATSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.55, ALogP 3.6, HBA 8, HBD 1, PSA 76.7, QED 0.48
Compound (SMILES): O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1ccccc1Cl
InChIKey: RCXVWLCVTINCAH-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 375.82, ALogP 5.25, HBA 5, HBD 1, PSA 64.11, QED 0.39
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: UMGISNJCVZPSLJ-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 449.39, ALogP 6.42, HBA 5, HBD 1, PSA 81.16, QED 0.34
Compound (SMILES): O=C(O)C(=O)O.OC(COCc1ccc(Cl)cc1)CN1CC=C(c2ccccc2)CC1
InChIKey: HZXCXOJSCJTXBN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.88, ALogP 4.01, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COC(=O)/C(C(C)=O)=C(\C=C\C=C\C=C\N(C)C)N(C)C
InChIKey: MZZYBAIUIOHQLA-USJRQALFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.38, ALogP 1.75, HBA 5, HBD 0, PSA 49.85, QED 0.24
Compound (SMILES): O=C(COC(=O)c1ccccc1Oc1ccccc1)NCc1ccco1
InChIKey: JTMCJWXNGFPQOW-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 351.36, ALogP 3.55, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1
InChIKey: UWIDUEGOKCNMDL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.35, ALogP 4.73, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(C)CC2)cc1
InChIKey: ICDTVEJVZZSAAH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 463.65, ALogP 5.35, HBA 5, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: MMYGCHWXDWRDHW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.2, ALogP 1.2, HBA 8, HBD 2, PSA 132.42, QED 0.62
Compound (SMILES): CCn1c(S)nnc1-c1cc(-c2ccc(OC(C)C)cc2)nc2ccccc12
InChIKey: FRGZPNLNFMKQRR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.47
Compound (SMILES): COc1ccc(/C=C\C(=O)c2c(O)ccc3c(C)cc(=O)oc23)cc1OC
InChIKey: UJNOJIPDRNVLCM-DAXSKMNVSA-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 366.37, ALogP 3.72, HBA 6, HBD 1, PSA 85.97, QED 0.42
Compound (SMILES): COc1ccc(Cc2nc(-c3ccc(Br)o3)no2)cc1OC
InChIKey: XLQYXDKPOKZZLO-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 365.18, ALogP 3.7, HBA 6, HBD 0, PSA 70.52, QED 0.69
Compound (SMILES): c1csc(Cn2c(-c3cccs3)nc3ccccc32)c1
InChIKey: MGYSLLZLRSVTRM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.42, ALogP 4.87, HBA 4, HBD 0, PSA 17.82, QED 0.53
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1ccco1)Cc1cc2cc3c(cc2nc1O)OCO3
InChIKey: CVVQRUZSFXKRTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.5, ALogP 3.6, HBA 10, HBD 1, PSA 111.56, QED 0.43
Compound (SMILES): COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1
InChIKey: MZSOJYOJJGGDCM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.34, ALogP 4.03, HBA 6, HBD 1, PSA 71.08, QED 0.79
Compound (SMILES): c1cc2c(cc1NC1CCCCCC1)OCO2
InChIKey: JTWBZEVIQUKEPD-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  48420 nM (pChEMBL 4.315000057220459)
Descriptors: MW 233.31, ALogP 3.55, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccco1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BRXBLSBUFVLEOM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.62, ALogP 4.69, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
InChIKey: NCEMGFAMKXNCHB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.48, ALogP 3.95, HBA 7, HBD 1, PSA 104.01, QED 0.47
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)c1C
InChIKey: VHTCWLXZAXZTTO-KTKRTIGZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.47, ALogP 3.63, HBA 8, HBD 2, PSA 119.76, QED 0.42
Compound (SMILES): N#Cc1c(-c2cccs2)cc(-c2ccccn2)nc1N
InChIKey: FFEJFANQEWTRBW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.34, ALogP 3.33, HBA 5, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): O=c1c2oc3ccccc3c2[nH]c(=S)n1-c1ccccc1
InChIKey: QBIYLKSPXQONML-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  28574 nM (pChEMBL 4.544000148773193)
Descriptors: MW 294.34, ALogP 3.79, HBA 4, HBD 1, PSA 50.93, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1ccc(Cl)cc1
InChIKey: MXXIRNYHESNMPI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.78, ALogP 4.83, HBA 5, HBD 1, PSA 68.56, QED 0.7
Compound (SMILES): CC(=O)[C@@H]1[C@@H](C(=O)c2ccc(C)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N12
InChIKey: GFCNEFJUJNWCDF-GFQWBHFJSA-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 466.51, ALogP 4.7, HBA 4, HBD 1, PSA 66.48, QED 0.57
Compound (SMILES): NN1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: CKJIJKBWEPBBIS-GQCTYLIASA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.28, ALogP 1.35, HBA 5, HBD 1, PSA 59.47, QED 0.34
Compound (SMILES): Cc1ccc(/C=[N+](\[O-])c2ccc(N(C)C)cc2)c2nsnc12
InChIKey: IDCZJPWZYLBBCY-JMIUGGIZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.4, ALogP 3.33, HBA 5, HBD 0, PSA 55.09, QED 0.32
Compound (SMILES): COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc([N+](=O)[O-])s3)C2=O)c1
InChIKey: UMWKECNWLQGLGP-WQLSENKSSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  47300 nM (pChEMBL 4.324999809265137)
Descriptors: MW 373.35, ALogP 2.33, HBA 7, HBD 1, PSA 118.85, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c1nnc(S(=O)(=O)Cc2cccc(F)c2)o1
InChIKey: VCSNQZGUMMNBJW-SFHVURJKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 461.52, ALogP 3.99, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): Cn1c(C(=O)NCCN2CCCCCC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: LGNCXAFZGQXOJZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 2.64, HBA 5, HBD 1, PSA 59.27, QED 0.76
Compound (SMILES): COC(=O)Cn1c(CN2CCN(c3ccc(F)cc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VARFPAFYNBDAST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 11175 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.47, ALogP 0.07, HBA 10, HBD 0, PSA 94.6, QED 0.51
Compound (SMILES): Cc1ccnc(NC(c2ccsc2)c2ccc3ccc(C)nc3c2O)c1
InChIKey: YTLGWADVUKISIA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.47, ALogP 5.22, HBA 5, HBD 2, PSA 58.04, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: CDGMJSSKRJFZOY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.94, ALogP 5.05, HBA 6, HBD 1, PSA 60.04, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3c(cc2N)OCO3)cc1
InChIKey: GFHWGLZCBJSBAL-QPJJXVBHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.31, ALogP 2.9, HBA 5, HBD 1, PSA 70.78, QED 0.53
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C2=NN(C(S)=Nc3ccccc3)C(c3ccco3)C2)cc1
InChIKey: XVUOUBIWNGBDMX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 454.58, ALogP 4.81, HBA 5, HBD 2, PSA 87.27, QED 0.32
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(Br)cc3)o2)N1O
InChIKey: SJQDMMADURQZHI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.22, ALogP 4.66, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): CCN(CC)c1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIKey: VBNCQXWZJXPJHC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.39, ALogP 1.74, HBA 4, HBD 0, PSA 60.93, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: JQGUZYIYLIDVLZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 451.36, ALogP 6.47, HBA 7, HBD 2, PSA 80.05, QED 0.36
Compound (SMILES): COc1cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: VXGNRVYHFRKGLR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 389.76, ALogP 4.64, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): CCCCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCCCC)ccc3o2)cc1
InChIKey: IKSJWIBLHRKRQE-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 451.57, ALogP 4.15, HBA 6, HBD 4, PSA 108.29, QED 0.29
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: LFXGGWQGSIEWLR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 2.8, HBA 5, HBD 1, PSA 56.51, QED 0.81
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N
InChIKey: XVFXCHDTXGLVPB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.4, ALogP 3.69, HBA 4, HBD 0, PSA 70.82, QED 0.73
Compound (SMILES): Clc1cccc(-c2nnc(-c3ccccc3)o2)c1
InChIKey: HFKZYMPEMMAFOG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 256.69, ALogP 4.06, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COCCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
InChIKey: GMHZGZYEWXUFCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.29, ALogP 1.64, HBA 7, HBD 2, PSA 109.82, QED 0.47
Compound (SMILES): Nc1c(C(=O)N2CCCCC2)sc(=S)n1-c1ccccc1
InChIKey: FFZVWPDQPLTXDJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.46, ALogP 3.48, HBA 5, HBD 1, PSA 51.26, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3ccc(C)o3)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LBPCDLCIQRHHJQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 456.52, ALogP 3.54, HBA 6, HBD 1, PSA 98.08, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: ARDXTNYXOIAXHF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.41, ALogP 4.13, HBA 5, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): COc1ccc2[nH]c3c(NCCN(C(C)C)C(C)C)ncnc3c2c1
InChIKey: HAXQGRRCZBGYMO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.46, ALogP 3.65, HBA 5, HBD 2, PSA 66.07, QED 0.69
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)C5C6C=CC(C6)C5C4=O)cc3s2)cc1
InChIKey: XLIZSNQPHLLULU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.6, ALogP 4.13, HBA 8, HBD 1, PSA 105.67, QED 0.23
Compound (SMILES): Cc1ccc(N2CSC3=C(C#N)C(c4cccs4)CC(=O)N3C2)cc1
InChIKey: AEYMVOFHFPTTBG-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 367.5, ALogP 4.28, HBA 5, HBD 0, PSA 47.34, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1C
InChIKey: GCUHHXWCQLSDQO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.55, ALogP 2.76, HBA 8, HBD 1, PSA 106.52, QED 0.47
Compound (SMILES): CCOc1cc(/C=C2\C(=O)N(c3ccc(C(N)=O)cc3)N=C2C)ccc1OC(=O)c1cccs1
InChIKey: RVHLEPMIMLZTGK-UYRXBGFRSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 475.53, ALogP 4.27, HBA 7, HBD 1, PSA 111.29, QED 0.31
Compound (SMILES): O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1
InChIKey: STUMPUWOJMTVDV-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5436 nM (pChEMBL 5.260000228881836)
Descriptors: MW 294.76, ALogP 3.26, HBA 4, HBD 0, PSA 45.81, QED 0.82
Compound (SMILES): CC(C)CSC1=NSC2=NC(=O)/C(=C\c3ccccc3)C(=N)N12
InChIKey: BXZRGRLVENRJCI-XWFJYDPRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  51760 nM (pChEMBL 4.285999774932861)
Descriptors: MW 344.47, ALogP 3.65, HBA 5, HBD 1, PSA 68.88, QED 0.67
Compound (SMILES): CC(=O)c1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12
InChIKey: VWTBIWVLNCOIGD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.57, ALogP 5.25, HBA 8, HBD 0, PSA 64.55, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccco2)Oc2c1ccc(O)c2CN1CCCCC1
InChIKey: LGVPGNXEZJDHJJ-BOPFTXTBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.36, ALogP 3.59, HBA 5, HBD 1, PSA 62.91, QED 0.87