lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Cc1cccc(OC(=O)/C=C/c2ccco2)c1
InChIKey: YPZQOGXDABJTKM-VOTSOKGWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.23, ALogP 2.71, HBA 4, HBD 0, PSA 56.51, QED 0.36
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2nc1O
InChIKey: SEEZKTOCLICXGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.31, ALogP 0.85, HBA 5, HBD 3, PSA 91.32, QED 0.41
Compound (SMILES): C#CCN1C(=O)S/C(=C/C=C/c2ccc(N(C)C)cc2)C1=O
InChIKey: FGWNHVLONQUFRS-CSNJMMPQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.39, ALogP 2.98, HBA 4, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): Cc1ccc2c(CC(=O)Nc3nc(C)cs3)coc2c1
InChIKey: XSMCRPNYYFYXOV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.36, ALogP 3.69, HBA 4, HBD 1, PSA 55.13, QED 0.8
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NCc1ccccc1.O=C(O)C(=O)O
InChIKey: FTEJKIRJKXXRMF-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 258.28, ALogP 3.22, HBA 4, HBD 1, PSA 64.4, QED 0.66
Compound (SMILES): CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MFBJIOCCILCQCM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.37, ALogP 2.04, HBA 8, HBD 0, PSA 111.23, QED 0.61
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1cc2c(s1)CCCC2
InChIKey: GQYWYKDHLVSFBI-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  13370 nM (pChEMBL 4.874000072479248)
Descriptors: MW 387.56, ALogP 5.02, HBA 6, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CCN1C(=O)/C(=C/Nc2ccccc2)OC1=S
InChIKey: NLLWAHKMYYCRHF-NTMALXAHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.31, ALogP 2.1, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)NN=C2CCCCC2)cc1)N1CCOCC1
InChIKey: MBWMMYMGDAUIAU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.54, ALogP 2.31, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1cccs1
InChIKey: PSACGRDUMBMCOY-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 272.28, ALogP 3.07, HBA 5, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIKey: CBNMPJYAQVKNPP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 3.68, HBA 4, HBD 2, PSA 74.79, QED 0.55
Compound (SMILES): CCOCC(=O)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: YYHQPNJALWCXMP-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 327.79, ALogP 2.75, HBA 6, HBD 1, PSA 73.34, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C2CCCCC2)c2cccnc2)CC1
InChIKey: KYFMZTOOXJOANK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.57, ALogP 3.65, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(NC3=NCCCS3)cc2)cc1
InChIKey: NPOWANFXRLTQMC-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.54, ALogP 5.79, HBA 4, HBD 1, PSA 41.46, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NCC2CCCO2)c2ccc(C)o2)cc1
InChIKey: RNUBDSGECKQKHD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 527.62, ALogP 5.27, HBA 5, HBD 2, PSA 96.8, QED 0.29
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: SFSDWADAZQOLIY-LDADJPATSA-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 403.39, ALogP 4.67, HBA 6, HBD 1, PSA 109.18, QED 0.39
Compound (SMILES): CC(Cc1cccs1)NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: SUTXKQMQDNIBSV-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 329.25, ALogP 4.81, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COc1ccc(Nc2cc(C(=O)N3CCc4ccccc4C3)c3ccccc3n2)c(OC)c1
InChIKey: PKFKKQNWBBTXKW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.52, ALogP 5.19, HBA 5, HBD 1, PSA 63.69, QED 0.46
Compound (SMILES): Cc1csc(NC(=O)c2cc3c(s2)CCCCC3)n1
InChIKey: ARESBEWQNPJCFW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.43, ALogP 4.03, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): N#CC(C#N)=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIKey: OMBAOAULKBEWOE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 263.26, ALogP 2.61, HBA 4, HBD 1, PSA 89.81, QED 0.86
Compound (SMILES): CC(C)C(=O)Nc1ccc(NC(=O)c2ccccn2)cn1
InChIKey: SSTQCQAGVYKASL-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 284.32, ALogP 2.32, HBA 4, HBD 2, PSA 83.98, QED 0.9
Compound (SMILES): CCn1c(NCc2cc(Br)ccc2NS(=O)(=O)c2ccc(C)cc2)nc2ccccc21
InChIKey: NJESQUAZKGQFAY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 499.43, ALogP 5.54, HBA 5, HBD 2, PSA 76.02, QED 0.35
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccc(Br)o3)nc2c1)c1ccccc1
InChIKey: QWMWFJCNXBNLIF-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 418.27, ALogP 4.39, HBA 4, HBD 2, PSA 87.99, QED 0.51
Compound (SMILES): CC1(C(=O)N(CC(=O)NC2CCCC2)Cc2ccco2)CC(=O)N=C2C=CC=CN21
InChIKey: VWBPMAZMFVSINO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 410.47, ALogP 2.14, HBA 5, HBD 1, PSA 95.22, QED 0.78
Compound (SMILES): CCOc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIKey: ZSFCIOPKIDRNDI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.79, ALogP 4.49, HBA 5, HBD 0, PSA 70.83, QED 0.38
Compound (SMILES): Cc1ccc2nc(NC(=S)NC(=O)c3ccco3)sc2c1
InChIKey: LDFBYQBDNNGRLN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.4, ALogP 3.32, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc3c(c(=O)n(Cc4ccc(F)cc4)c(=O)n3C)n2C)cc1
InChIKey: SROIQGBGEBJMOX-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 423.45, ALogP 2.24, HBA 8, HBD 1, PSA 83.08, QED 0.51
Compound (SMILES): Cc1cc(C)n(CC(O)CN2c3ccccc3Sc3ccccc32)n1
InChIKey: DCBZLHDBPKSMPE-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  82640 nM (pChEMBL 4.083000183105469)
Descriptors: MW 351.48, ALogP 4.16, HBA 5, HBD 1, PSA 41.29, QED 0.77
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4)nc3C#N)CC2)cc1
InChIKey: DMKIBEKULIUQPN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.44, ALogP 3.46, HBA 7, HBD 0, PSA 74.76, QED 0.64
Compound (SMILES): O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccccc1
InChIKey: YHWWKRCQPVDEBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.47, ALogP 2.35, HBA 7, HBD 0, PSA 85.28, QED 0.65
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2C)ccc1O
InChIKey: SYEKYAHDDUOATG-DHZHZOJOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 488.56, ALogP 3.08, HBA 7, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): N#CC(c1ccc(Cl)cc1)c1nc2ccccc2nc1C(F)(F)F
InChIKey: LMTHTRSFBFLKNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.73, ALogP 4.96, HBA 3, HBD 0, PSA 49.57, QED 0.66
Compound (SMILES): CC(=O)N1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIKey: SSDHMSVCFZRGKM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition Assay: Inhibition assay using beta-Secretase activity.
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 291.42, ALogP 1.59, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): Cc1ccc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1.[Cl-]
InChIKey: HZJRTBMMDLIHFR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 380.39, ALogP 2.78, HBA 3, HBD 1, PSA 45.45, QED 0.83
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: WUUHWYBLYZMHBW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.87, ALogP 4.06, HBA 6, HBD 1, PSA 108.93, QED 0.46
Compound (SMILES): O=C(/C=C\c1ccco1)Nc1nc(-c2ccccc2)cs1
InChIKey: YIIRFQMKDHEBDI-HJWRWDBZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2c(C)nc3ccccn23)cc1
InChIKey: BEHGCPGBNAMRHN-ZHACJKMWSA-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 276.34, ALogP 3.85, HBA 3, HBD 0, PSA 34.37, QED 0.54
Compound (SMILES): O=C1NC(=O)C(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1
InChIKey: FURBPYAQTGCYBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.2, ALogP 0.07, HBA 7, HBD 2, PSA 136.87, QED 0.34
Compound (SMILES): COc1cc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1
InChIKey: DPWSSTXIHXLAII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 467.62, ALogP 5.43, HBA 5, HBD 3, PSA 79.46, QED 0.44
Compound (SMILES): CCOCC(=O)Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: IGXNPZLDPCPEKD-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 362.45, ALogP 2.18, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: ITAYCPJRRCJTIL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.38, ALogP 3.29, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccn4)cc3nc2s1
InChIKey: VILUDSYFMLGYLA-UHFFFAOYSA-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 resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 456.53, ALogP 3.94, HBA 8, HBD 2, PSA 101.28, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)CN2CCOCC2)nc1-c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1
InChIKey: YLBJBGDKDRUJNN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 498.63, ALogP 3.14, HBA 7, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): COc1ccc2nc3oc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cc3cc2c1
InChIKey: IITGCWUQIAVQPQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 455.44, ALogP 4.97, HBA 5, HBD 0, PSA 58.81, QED 0.44
Compound (SMILES): Cc1ccc(-c2c(C#N)c(S)nc(C)c2C(=O)Nc2ccccc2C)o1
InChIKey: FEXNLDWMLQGWHQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.44, ALogP 4.68, HBA 5, HBD 2, PSA 78.92, QED 0.66
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: LFBPXCRWJWMIKV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.85, ALogP 4.69, HBA 4, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)coc2c1
InChIKey: HJVYLFAPJPGKEE-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  5108 nM (pChEMBL 5.291999816894531)
Descriptors: MW 456.52, ALogP 2.59, HBA 6, HBD 0, PSA 89.29, QED 0.6
Compound (SMILES): c1ccc2c(c1)CCN(C1=Nc3cccc4cccc1c34)C2
InChIKey: BJCHQZQRIBAABW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 4.29, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(N=Nc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: LEKYIHVWFVQKEF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.41, ALogP 6.17, HBA 4, HBD 1, PSA 62.63, QED 0.44
Compound (SMILES): O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)NCc1ccco1
InChIKey: RSLSYIMQDFAMCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.43, ALogP 4.26, HBA 5, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=C(C#N)C#N)cc1
InChIKey: GFHNYZLHHUFONA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 230.23, ALogP 2.55, HBA 4, HBD 0, PSA 95.16, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: NXYDIDCWFYLWKZ-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): CCCCn1c(SC(C)C(=O)c2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: QIHHNONCRDTKPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.58, ALogP 3.86, HBA 7, HBD 1, PSA 104.28, QED 0.39
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)NN=C1CCCCCC1
InChIKey: HICDIXCPXTXYDT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6797 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.39, ALogP 4.92, HBA 2, HBD 2, PSA 36.75, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)/C=C\C(=O)c2ccc(C)cc2)cc1
InChIKey: XHTZEZLDTOKEGI-QXMHVHEDSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 264.32, ALogP 3.93, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): Cc1nc2cc(NN=C3C(=O)CCCC3=O)ccc2s1
InChIKey: KGNLUXIGIVEGOS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.34, ALogP 2.69, HBA 6, HBD 1, PSA 71.42, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): COc1cccc(/C=C2\C(=O)C(=O)c3ccccc32)c1
InChIKey: AIAQGVSFLKODTQ-GDNBJRDFSA-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  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 264.28, ALogP 3, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21
InChIKey: YHHNGOUUJHVMAA-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.34, ALogP 3.94, HBA 4, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)c2cccnc2C(=O)O)cc1
InChIKey: IUZFNMDVEXELOI-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 286.29, ALogP 2.43, HBA 4, HBD 2, PSA 88.52, QED 0.88
Compound (SMILES): Oc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIKey: JIWHKBAFGFPZKM-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 281.16, ALogP 3.98, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccccc2Cl)o1
InChIKey: LEPJYIMGRAIRJN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 297.74, ALogP 4.85, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Nc1c(-c2cccc([N+](=O)[O-])c2)nc2ccccn12
InChIKey: NUUDVWAVLKNPOA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 254.25, ALogP 2.49, HBA 5, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)NC1CCCCC1
InChIKey: VXGYKBVCUAETPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.41, ALogP 3.28, HBA 5, HBD 1, PSA 68.02, QED 0.86
Compound (SMILES): N#Cc1nc(COc2ccccc2)oc1N1CCCCC1
InChIKey: GDFCPCCLHHOTSG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.33, ALogP 3.12, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(O)cc3)C2=O)cc1
InChIKey: KHQDGDMVFGTXLC-AQTBWJFISA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells. (Class of assay: confirmatory) [Related pubchem assays: 2079, 2058 ]
Measurement: IC50 = 253.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 412.54, ALogP 4.32, HBA 5, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(O)CCn1cc(C=C2C(=O)NC(=O)NC2=O)c(-c2cc3ccccc3oc2=O)n1
InChIKey: MROSBBKQPGBNQB-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.35, ALogP 0.88, HBA 8, HBD 3, PSA 160.6, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1
InChIKey: LVTYGXNZTIOZCP-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.38, ALogP 4.19, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2CC2CCCO2)cc1
InChIKey: CVOOKNHJAWQSHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.4, ALogP 3.66, HBA 3, HBD 1, PSA 51.46, QED 0.89
Compound (SMILES): Cc1ccc(C(NC(=O)C(C)C)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1
InChIKey: LOCHJSCJKJGDFV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.42, ALogP 4.02, HBA 5, HBD 2, PSA 105.36, QED 0.51
Compound (SMILES): CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2nc1O)C1CCCC1
InChIKey: JHEUUNWHIUQEPS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.55, ALogP 4.03, HBA 8, HBD 1, PSA 89.19, QED 0.58
Compound (SMILES): CN1c2ccc(C=O)c3c(C=O)ccc(c23)N(C)C1(C)C
InChIKey: AOOHZDHSYHNXKM-UHFFFAOYSA-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  22980 nM (pChEMBL 4.638999938964844)
Descriptors: MW 282.34, ALogP 3.09, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2ccccc2)C2=C1c1ccccc1C2=O
InChIKey: DOUSGGFJFBCVNW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.55, ALogP 6.14, HBA 3, HBD 0, PSA 37.38, QED 0.61
Compound (SMILES): CCOC(=O)CNc1ccc2c(c1)OCO2
InChIKey: RBJSJGMEPLUKQP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.23, ALogP 1.39, HBA 5, HBD 1, PSA 56.79, QED 0.78
Compound (SMILES): O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1
InChIKey: PODWTADXQSKRMR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.4, ALogP 4.15, HBA 4, HBD 1, PSA 53.68, QED 0.73
Compound (SMILES): O=C(CSc1nnc(Nc2ccccc2F)s1)NCc1ccco1
InChIKey: BIOYSHGCYYKKQU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.43, ALogP 3.42, HBA 7, HBD 2, PSA 80.05, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: KCGSIUAAEXGOFA-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 453.45, ALogP 4.13, HBA 5, HBD 2, PSA 122.17, QED 0.31
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCNCCO)cc1.O=C(O)C(=O)O
InChIKey: HPXUDIALYYMYIT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.44, ALogP 3.36, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)O)=C(C#N)C12CCCC2
InChIKey: NCCVFLQCHJJSCP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.35, ALogP 1.4, HBA 6, HBD 3, PSA 122.93, QED 0.72
Compound (SMILES): CCCc1nc2oc3c(NCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: RDKZWGSDKLXNQE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.47, ALogP 3.58, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1
InChIKey: QGHJGOPNFRNBTB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.26, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1
InChIKey: DRIUVIBYLSWTGA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.44, ALogP 3.93, HBA 7, HBD 2, PSA 119.8, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: AIKWXLXBZBWITR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LTSVDHSFOVINMV-MDZDMXLPSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 62900 nM (pChEMBL 4.199999809265137)
Descriptors: MW 315.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc(=S)n1-c1ccccc1F
InChIKey: IMLWAEQEDNKOHH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 363.41, ALogP 4.38, HBA 5, HBD 2, PSA 60.05, QED 0.68
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2O)cc1
InChIKey: JONLVTSQFBAJJO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.38, ALogP 4.54, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): Cc1cc(C)c2nc(SCC(=O)NNC(=O)c3ccco3)c(C)cc2c1
InChIKey: OXVMJLFZXOKKHR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.45, ALogP 3.31, HBA 5, HBD 2, PSA 84.23, QED 0.54
Compound (SMILES): CN(CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C)Cc1ccccc1
InChIKey: MCPNFXFRQZHAHL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.5, ALogP 2.89, HBA 5, HBD 1, PSA 59.27, QED 0.54
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F
InChIKey: PVXFDMFLZZZFCR-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.8, ALogP 3.98, HBA 3, HBD 3, PSA 62.72, QED 0.32