lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIKey: GMEXVTITDABLEK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.34, ALogP 4.59, HBA 5, HBD 1, PSA 89.65, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1
InChIKey: RNNHMEZTWPUAJR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.38, ALogP 4.12, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2C(N)=O)C1.Cl
InChIKey: APEQWEVWWKUAIE-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.53, ALogP 3.48, HBA 6, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CC(C)OC(C)C3)nc12
InChIKey: DSLVKIXJFZKOGQ-RQZCQDPDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.57, ALogP 0.83, HBA 9, HBD 1, PSA 133.87, QED 0.5
Compound (SMILES): CCN(C(=O)Cc1cccs1)c1nnc(-c2cccnc2)s1
InChIKey: GJZAGSQTLJFVRP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.44, ALogP 3.26, HBA 6, HBD 0, PSA 58.98, QED 0.72
Compound (SMILES): COc1ccc(CN2CCN(Cc3ccc(Br)cc3)CC2)c(OC)c1OC.O=C(O)C(=O)O
InChIKey: AMEPWCSBPBMLJQ-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  70240 nM (pChEMBL 4.1529998779296875)
Descriptors: MW 435.36, ALogP 3.79, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): Cn1nccc1C(=O)Nc1ccc(Cl)cc1
InChIKey: NNTOZVFUBINQGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.67, ALogP 2.33, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc4[nH]cnc4c3)nc2c1)c1cccs1
InChIKey: VQFBPARQWNHQHE-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 359.41, ALogP 4.42, HBA 4, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: RAVUISSMRVQVMP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.38, ALogP 2.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2csc(-c3ccccc3Cl)n2)c(Cl)c1Cl
InChIKey: SNGPZFLLHKWETL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 432.78, ALogP 6.23, HBA 4, HBD 0, PSA 47.03, QED 0.49
Compound (SMILES): COC(=O)C(O)(c1c(C)[nH]c2ccccc12)C(F)(F)F
InChIKey: QIOGKHBTRZZGKB-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.24, ALogP 2.4, HBA 3, HBD 2, PSA 62.32, QED 0.83
Compound (SMILES): CCOc1ccc(-n2cc(C(=O)Nc3cccc(Cl)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: FBRVUEJJXHFWTH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of neuropeptide Y receptor Y2 (NPY-Y2). (Class of assay: confirmatory) [Related pubchem assays: 793, 1257, 1256 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 478.93, ALogP 5.31, HBA 6, HBD 1, PSA 78.79, QED 0.39
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1ccc(C[S+]([O-])Cc2ccccc2Cl)o1
InChIKey: ATAHQUPOQNXSPJ-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 436.36, ALogP 5.01, HBA 3, HBD 1, PSA 65.3, QED 0.51
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: TZROUMPBPJJZPR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.51, ALogP 3.24, HBA 7, HBD 1, PSA 100.93, QED 0.44
Compound (SMILES): O=C1/C(=C/c2cccs2)CCC/C1=C\c1cccs1.O=S(=O)(O)O
InChIKey: QPHPTYHQSQOGER-BSENIABMSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 56070 nM (pChEMBL 4.25)
Descriptors: MW 286.42, ALogP 5.03, HBA 3, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NCCCc2ccccc2)c(C)c1
InChIKey: GTLAUTBBQFCZHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.37, ALogP 3.67, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3cccc(Cl)c3)n2)c1
InChIKey: LVEKLDDDZPRYNR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.95, ALogP 4.73, HBA 5, HBD 1, PSA 75.01, QED 0.52
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccc(Cl)cc3)n2)cc1
InChIKey: XFOMWTKVHWXVRS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 489.99, ALogP 5.86, HBA 8, HBD 0, PSA 78.86, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccco1)NCC1OCCc2ccccc21
InChIKey: COMWIFTWQXILEG-BQYQJAHWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 283.33, ALogP 2.72, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): Cc1cc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)cs1
InChIKey: SRPFFJPNYDRCIR-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 316.45, ALogP 4.37, HBA 4, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): CN(C)C=O.O=[N+]([O-])c1cccc(COc2ncnc3cc([N+](=O)[O-])ccc23)c1
InChIKey: XTQGMJNZUWTQGP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.36
Compound (SMILES): O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIKey: OIIQPABANDREIT-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 404.51, ALogP 4.25, HBA 3, HBD 0, PSA 57.69, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: IVXPNHBDXKAHRJ-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 255.27, ALogP 3.44, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3cccs3)sc2c1
InChIKey: OVBXVFMPVZOVCL-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.45, ALogP 3.56, HBA 6, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Cc1sc(-c2cccnc2)nc1-c1ccc(C)cc1
InChIKey: HZVMOPOKKMYGHM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.56, ALogP 5.54, HBA 6, HBD 1, PSA 81.18, QED 0.37
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCCc1ccccc1
InChIKey: HJVYHVIIQAUTJL-CMDGGOBGSA-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.33, ALogP 2.19, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): Cc1cc(OCc2cccc(Cl)c2)c(C)cc1CN1CCOCC1
InChIKey: CUIUEXNTAMQGBK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis of small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 345.87, ALogP 4.37, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C(COC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: UQGFSYLLKLDABQ-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 275.69, ALogP 2.77, HBA 4, HBD 0, PSA 56.26, QED 0.64
Compound (SMILES): COc1ccc(Nc2cc(C)nc3nc(C)nn23)cc1Cl
InChIKey: FRIWAGDAJRCCHM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.75, ALogP 3.15, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1N=C(S)Nc1cccc(C(C)=O)c1
InChIKey: FCZWFSGUWUMTKC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.45, ALogP 3.72, HBA 6, HBD 2, PSA 86.22, QED 0.26
Compound (SMILES): CC(=O)NC(N=C(S)Nc1ccc(N=Nc2ccccc2C)cc1C)C(Cl)(Cl)Cl
InChIKey: VCYRUPBRKOLUJP-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 472.83, ALogP 6.25, HBA 4, HBD 3, PSA 78.21, QED 0.16
Compound (SMILES): CCCn1c(NCc2cccc(OC)c2O)nc2ccccc21
InChIKey: PIPSFOMKWXEBPD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.39, ALogP 3.77, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN(c2ccccc2)S(C)(=O)=O)c1
InChIKey: LFNGGLLCEGTBER-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 346.41, ALogP 2.29, HBA 4, HBD 1, PSA 83.55, QED 0.81
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)N2CCOCC2)c(OC)c1
InChIKey: IWVDPLLOKQNAKK-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.54, ALogP 4.01, HBA 6, HBD 1, PSA 80.59, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)CCl)CC2
InChIKey: UTYPGSLYQSEHGZ-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 345.83, ALogP 3.42, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1cc(C)c(-n2c(C)cc(/C=C3/NC(=O)NC3=O)c2C)c(C)c1
InChIKey: KRIZXBAQWIVUNA-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.4, ALogP 3.2, HBA 3, HBD 2, PSA 63.13, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccc3ccccc3c2)C12C(=O)Nc1ccccc12
InChIKey: LMNHSJQJTVBJIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 513.6, ALogP 5.16, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1
InChIKey: PGGBHCWMRIVRLD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.55, ALogP 4.72, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): N=c1c(S(=O)(=O)c2ccc(Br)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
InChIKey: CUVAUOYULHRHRB-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 511.36, ALogP 3.37, HBA 8, HBD 1, PSA 110.43, QED 0.37
Compound (SMILES): O=C(CCn1nc(-c2ccccc2)ccc1=O)N1CCOCC1
InChIKey: AAZLYLAIDHSNHB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.36, ALogP 1.16, HBA 5, HBD 0, PSA 64.43, QED 0.85
Compound (SMILES): O=C(Nc1ccc(F)cc1)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: LNHLTYJKNJQOGK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.44, ALogP 3.11, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): COc1ccc(C2C(C(=O)N3CCC(C(N)=O)CC3)CC(=O)N2c2ccc(OC)cc2)cc1
InChIKey: DQWCKGGWEBPLGC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.52, ALogP 2.52, HBA 5, HBD 1, PSA 102.17, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: IXNTXFIQHQTZPW-NYYWCZLTSA-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 342.4, ALogP 3.55, HBA 3, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC1=CN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1
InChIKey: QNEHKBLPIIBDAT-NYADUSNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.29, ALogP 2.45, HBA 4, HBD 1, PSA 69.66, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)N(Cc1sccc1C)C1CCS(=O)(=O)C1
InChIKey: XQXMKLKRHCAJOK-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 379.5, ALogP 2.89, HBA 5, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1
InChIKey: QLKNICGNFDYXHI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.47, ALogP 3.88, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): O=C(CSc1ccc(-c2cccs2)nn1)NCc1ccccc1Cl
InChIKey: CHNODIVFTKGMFP-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.91, ALogP 4.27, HBA 5, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): CCOc1cc(C(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)cc(OCC)c1OCC
InChIKey: GBRXBAKSGZKWJT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.54, ALogP 4.05, HBA 6, HBD 0, PSA 68.31, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)c1
InChIKey: KXPPLVQWWFPALP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 393.32, ALogP 4.75, HBA 3, HBD 1, PSA 48.47, QED 0.8
Compound (SMILES): O=C(O)CSc1nnc2n(-c3ccccc3)c(=O)c3ccccc3n12
InChIKey: VDHKYRRCXFELNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.38, ALogP 2.21, HBA 7, HBD 1, PSA 89.49, QED 0.57
Compound (SMILES): COc1ccc(COCC(O)CN(Cc2ccccc2)C(C)C)cc1OC
InChIKey: NYKRFSBGDLNHNH-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 373.49, ALogP 3.49, HBA 5, HBD 1, PSA 51.16, QED 0.65
Compound (SMILES): COc1cccc(-c2nc(-c3ccc(NC(=O)c4ccncc4)cc3)no2)c1
InChIKey: MDYSZSKSOZOJCX-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 372.38, ALogP 4.06, HBA 6, HBD 1, PSA 90.14, QED 0.57
Compound (SMILES): CCn1cc(C(=O)NCc2cccnc2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: WSFVEAGQLNHYTR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 503.53, ALogP 3.04, HBA 7, HBD 1, PSA 100.68, QED 0.43
Compound (SMILES): Cc1ccc(OCC(=O)N2CCCCCC2)c(C)c1
InChIKey: IIYZAPNOICCWID-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 261.36, ALogP 3.08, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): c1ccc(P(c2ccccn2)c2ccccn2)cc1
InChIKey: MHYHLTYYPLBVPL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.27, ALogP 2.23, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CCCn1c(=O)c(C(=O)Nc2nnc(CC)s2)c(O)c2ccccc21
InChIKey: QZNSMDSTACPWLC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.42, ALogP 2.78, HBA 7, HBD 2, PSA 97.11, QED 0.73
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2n1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BCONEPVHQLGHII-AATRIKPKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.43, ALogP 3.73, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1ccc(OC)c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1
InChIKey: PRGFDSYUPKOSDU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.41, ALogP 2.13, HBA 6, HBD 1, PSA 90.93, QED 0.56
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccc(Br)cc1
InChIKey: UNYJPUJARUYGKS-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 371.62, ALogP 2.1, HBA 4, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): O=C(CCn1c(=O)sc2ccccc21)Nc1ccon1
InChIKey: QUVVMMZEGKWWHK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.32, ALogP 2.08, HBA 6, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): COCc1c(C#N)c(NCCc2ccccc2)nc(C)c1[N+](=O)[O-]
InChIKey: AMHVJLFJKKQDCM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.36, ALogP 2.97, HBA 6, HBD 1, PSA 101.08, QED 0.62
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCC(=O)N(Cc3cccc(F)c3)C2)cc1
InChIKey: CWKODSGCODEDMB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.45, ALogP 3.23, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=C1CN(C(=O)COC(=O)CNC(=O)c2ccccc2)c2ccccc2N1
InChIKey: LWOFJPJNBDQBMW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.36, ALogP 0.94, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(S)=NC2CCCC2)CC1
InChIKey: BJMHDPTZPXFZIE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.52, ALogP 2.02, HBA 3, HBD 2, PSA 61.93, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2CCN(c3ccccn3)CC2)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: LFUIYCUAYNHKOU-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 507.62, ALogP 2.68, HBA 7, HBD 1, PSA 95.08, QED 0.55
Compound (SMILES): CC(=O)n1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc21
InChIKey: GYUDGEIHAIOLSU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 295.3, ALogP 3.95, HBA 5, HBD 1, PSA 77.17, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)N2CCCC2C(=O)NCc2cccs2)c1
InChIKey: YVWDORXBPQHLJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.45, ALogP 3.37, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): O=C(NC(=S)NCC1CCCO1)c1cccs1
InChIKey: JRQIQTUYXFSTQO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.38, ALogP 1.53, HBA 4, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CCCC(C)NC(=O)COc1ccc(S(=O)(=O)c2ccc(OCC(=O)NC(C)CCC)cc2)cc1
InChIKey: YYCHPGKSQKIZSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 504.65, ALogP 3.89, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc[nH]n1
InChIKey: LPEHAGPWYSHATC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.42, ALogP 2.72, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)CC1
InChIKey: NVPMVANJNUCUGG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 396.4, ALogP 2.41, HBA 8, HBD 0, PSA 94.07, QED 0.66
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccccc4Br)CC3)cc21
InChIKey: KHDBEWKALZMIDG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 561.43, ALogP 3.46, HBA 6, HBD 2, PSA 94.88, QED 0.47
Compound (SMILES): O=C(c1ccco1)N1CCCN(Cc2nc(-c3cccs3)no2)CC1
InChIKey: ZOJPJMJERFFQHJ-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 358.42, ALogP 2.74, HBA 7, HBD 0, PSA 75.61, QED 0.71
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)sc2c1
InChIKey: QBIBFMUMQVPSTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 494.98, ALogP 4.21, HBA 7, HBD 1, PSA 122.51, QED 0.42
Compound (SMILES): CCn1c(/C=C/c2ccccc2)nc2ccccc2c1=O
InChIKey: CEGAREJKMWDAQN-OUKQBFOZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.34, ALogP 3.59, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCN(c3ccc(F)cc3)CC2)c1C
InChIKey: HAQOLTBEHWPOQH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.4, ALogP 2.94, HBA 3, HBD 1, PSA 56.41, QED 0.87
Compound (SMILES): CC(C)(C)C1CCC(=O)C(C2(O)C(=O)Nc3ccccc32)C1
InChIKey: VEWRWSHDMJYSEX-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 301.39, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CC(C)c1cc(C(=O)O)c2ccccc2n1
InChIKey: ZHQZYLFXDJYBGO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 215.25, ALogP 3.06, HBA 2, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21
InChIKey: AEEMKLGKYAOKOA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.8, ALogP 2.59, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCc1ccc(N(CC(=O)NCc2ccc(F)cc2)C(=O)c2csnn2)cc1
InChIKey: HSFKTLYCVCOBCP-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.46, ALogP 3.2, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): CCCCNC1=NN=C(c2cc3ccccc3o2)CS1
InChIKey: QVSJWAFZJVEFLS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.39, ALogP 3.63, HBA 5, HBD 1, PSA 49.89, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1C
InChIKey: HLCKPENXWOSSSU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 307.37, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): COc1ccc(-c2ncncc2-c2csc(C)n2)c(O)c1
InChIKey: NOMNUEAMJJTMGN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 299.36, ALogP 3.29, HBA 6, HBD 1, PSA 68.13, QED 0.8
Compound (SMILES): O=c1c2ccccc2cnn1Cc1nnc(S)n1-c1ccccc1F
InChIKey: KCUSGQADKDQMIU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.38, ALogP 2.45, HBA 7, HBD 1, PSA 65.6, QED 0.57
Compound (SMILES): CCc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIKey: QSVNISLDLGXEDG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 338.36, ALogP 2.74, HBA 5, HBD 1, PSA 81.42, QED 0.75
Compound (SMILES): CN1CCN(S(=O)(=O)c2cnccc2N2CCN(c3cccc(Cl)c3)CC2)CC1
InChIKey: NMVGCIQDPVXBLI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.98, ALogP 2, HBA 6, HBD 0, PSA 59.99, QED 0.73
Compound (SMILES): Cc1c(C=O)c2ccccn2c1C(=O)c1ccccc1
InChIKey: HCHKTMRPVVOSNM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 4541 nM (pChEMBL 5.340000152587891)
Descriptors: MW 263.3, ALogP 3.29, HBA 3, HBD 0, PSA 38.55, QED 0.54
Compound (SMILES): CC(C)(C)c1cc(CCC(=O)N2CCC2)cc(C(C)(C)C)c1O
InChIKey: NCPLYDUUMCVVRD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.47, ALogP 4.15, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): CC1CC(C)CN(C(=O)Nc2ccc(Br)cc2)C1
InChIKey: CRZIGQCEMAYOOD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 311.22, ALogP 3.96, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CCCc1n[nH]c2c1C1(CCN(C(=O)OCc3ccccc3)CC1)C(C#N)=C(N)O2
InChIKey: LCLPBFROYPHOAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.47, ALogP 3.12, HBA 6, HBD 2, PSA 117.26, QED 0.8
Compound (SMILES): Cc1cc(C)c2nc3nc(C)c(C)cc3c(N)c2c1
InChIKey: SOTGJZHAXJTVBA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.33, ALogP 3.6, HBA 3, HBD 1, PSA 51.8, QED 0.62