lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Nc1cccc(Nc2ncnc3ccccc23)c1
InChIKey: ZANCZNJZPCTZCP-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 236.28, ALogP 2.96, HBA 4, HBD 2, PSA 63.83, QED 0.67
Compound (SMILES): Cc1cccc(NCc2ccc(O)c3ncccc23)c1C
InChIKey: OTWKFKPJGPWHDP-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 278.36, ALogP 4.17, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1ccc(Cl)cc1
InChIKey: RTIOSEUKJORLPU-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 395.91, ALogP 2.78, HBA 4, HBD 1, PSA 71.41, QED 0.85
Compound (SMILES): COC(=O)N1CCC2(CCCN(c3cccc(-c4ccccc4)c3)C2)CC1
InChIKey: CMQNTGHXNBJZTN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.49, ALogP 4.8, HBA 3, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): Cc1cc(O)c(C(c2ccccc2)N2CCCCC2)c(=O)n1Cc1ccco1
InChIKey: UPVZCAYDQHCRKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 4.08, HBA 5, HBD 1, PSA 58.61, QED 0.73
Compound (SMILES): COc1ccc(C)cc1NC(=O)C(OC(=O)CNC(=O)c1cc(C)cc(C)c1)c1ccccc1
InChIKey: PLXHCDPVOCPDMH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.53, ALogP 4.27, HBA 5, HBD 2, PSA 93.73, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnnn2-c2ccc(F)cc2)cc1
InChIKey: ZZUSUACXFWLSQT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.41, ALogP 2.49, HBA 7, HBD 2, PSA 101.8, QED 0.63
Compound (SMILES): O=C(C1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1
InChIKey: YLPLDTXBKRCIJL-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 435.5, ALogP 2.85, HBA 6, HBD 0, PSA 62.97, QED 0.63
Compound (SMILES): Nc1nc2c(s1)CCCCCCCCCC2
InChIKey: WMOHSPSQAUUNFP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 238.4, ALogP 3.94, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc(Cl)cc2)CC1.Cl
InChIKey: FVSSDFKEPJEMJA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.8, ALogP 3.4, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIKey: LSDCGBRUUKBPEH-AWRTUYFLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.58, ALogP 5.38, HBA 5, HBD 2, PSA 93.73, QED 0.45
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2ccc(S(N)(=O)=O)cc2)o1
InChIKey: SFDNCCOPBNMFMD-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.37, ALogP 1.57, HBA 4, HBD 2, PSA 102.4, QED 0.82
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1C
InChIKey: OZYRVXQWLJHVDB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 372.42, ALogP 5.13, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): COc1ccc(C2C3=C(O)CC(C)(C)CC3=Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC
InChIKey: OXKGAIMCEBOHED-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 487.56, ALogP 4.45, HBA 7, HBD 2, PSA 105.91, QED 0.55
Compound (SMILES): c1ccc2nc3cc4[nH]cnc4cc3nc2c1
InChIKey: DANKXLZZVSVLCY-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 220.24, ALogP 2.66, HBA 3, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C)c3ccc(O)c(CN4CCC(C)CC4)c3oc2=O)cc1OC
InChIKey: DIADNEOKMMZYED-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 423.51, ALogP 4.72, HBA 6, HBD 1, PSA 72.14, QED 0.6
Compound (SMILES): CCCOC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O
InChIKey: SPRFUICMNUIJJE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 13560 nM (pChEMBL 4.869999885559082)
Descriptors: MW 358.42, ALogP 3.09, HBA 7, HBD 0, PSA 70.42, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nnc(-c4ccc(C)cc4)o3)CC2)cc1
InChIKey: NLLYUTKPVMRQRY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.53, ALogP 3.57, HBA 6, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): CCOc1cc(C(=S)N2CCCCC2)ccc1OS(=O)(=O)c1ccc(Br)cc1
InChIKey: ZEFZAINIMWKIDF-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 484.44, ALogP 4.78, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): Cc1cc(C)c2cc(C(=O)Nc3ccccc3)[nH]c2c1
InChIKey: HBSFJPHZRVRCCI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 4.04, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CCC(CC)C1=NN2C(=N)/C(=C/c3ccco3)C(=O)N=C2S1
InChIKey: CDHQJKOFBGKDBS-KRLNTZMLSA-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 316.39, ALogP 3.33, HBA 5, HBD 1, PSA 82.02, QED 0.86
Compound (SMILES): COc1ccc2cc(CN(Cc3cccnc3)S(=O)(=O)c3ccccc3)c(O)nc2c1
InChIKey: OHJVPEIXMPTHAG-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 435.51, ALogP 3.74, HBA 6, HBD 1, PSA 92.62, QED 0.48
Compound (SMILES): CCc1nnc(NC(=O)c2c(OC)cccc2OC)s1
InChIKey: ZHQJAIZDYFVQLT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.35, ALogP 2.37, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): Cc1ccccc1Cn1ccc(NC(=O)c2onc(C)c2Cl)n1
InChIKey: JDDJBKIHHWLXBB-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 330.78, ALogP 3.44, HBA 5, HBD 1, PSA 72.95, QED 0.79
Compound (SMILES): S=C(NCC1CCCCC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: DBWZSMKWALMPGA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.49, ALogP 5.35, HBA 2, HBD 2, PSA 33.29, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: WSZDPQQOLJVYMC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.42, ALogP 3.39, HBA 4, HBD 1, PSA 65.41, QED 0.57
Compound (SMILES): CCOc1cccc(NC(=O)Cn2nc(-c3ccc4c(c3)OCCO4)ccc2=O)c1
InChIKey: LFQHUEKEUQPMIQ-UHFFFAOYSA-N
Target: Epstein-Barr nuclear antigen 1 (SINGLE PROTEIN), Epstein-Barr virus (strain B95-8) (HHV-4) (Human herpesvirus 4)
UniProt: P03211
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of the Epstein-Barr virus nuclear antigen 1 (EBNA-1). (Class of assay: confirmatory) [Related pubchem assays: 2292 (Confirmation (EBNA-1 inhibitors in triplicate)), 2328 (Counterscreen (ZTA inhibitors in triplicate)), 1955 (Summary (EBNA-1 inhibitors))]
Measurement: IC50 = 13673 nM (pChEMBL 4.860000133514404)
Descriptors: MW 407.43, ALogP 2.72, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: SPQXXKXXNFEOAF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 316.35, ALogP 3.15, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(F)cc1)c1c(C)n[nH]c1O
InChIKey: SFHWJIVUTWCXLU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 627.5 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.31, ALogP 2.48, HBA 4, HBD 4, PSA 97.82, QED 0.6
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)ccc3c2=O)c(OC)c1
InChIKey: FVHHHFZHZPRQHD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 523.57, ALogP 4.34, HBA 9, HBD 2, PSA 113.04, QED 0.33
Compound (SMILES): C/C(=C\C1CCCCC1)C(NC(=O)c1cccnc1)c1ccc(-c2ccccc2)cc1
InChIKey: DTBUUXNDAQUETK-XUTLUUPISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 6.75, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1
InChIKey: ONGNWLKPNKAURI-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 475.5, ALogP 3.58, HBA 9, HBD 0, PSA 103.99, QED 0.32
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)CSc2nncn2C)cc1
InChIKey: RALROHZUPCWIRF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.43, ALogP 2.5, HBA 7, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): CCc1ccccc1-n1nnc(-c2nsc(NC(=O)c3ccc(C)c(C)c3)n2)c1C
InChIKey: PBMIKDJLYUSVRL-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.53, ALogP 4.53, HBA 7, HBD 1, PSA 85.59, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2ncc3c(n2)CC(C)CC3=O)c1
InChIKey: KIFAXQBBSLGERQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 2.5, HBA 5, HBD 1, PSA 81.18, QED 0.94
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)sc2c1CCN(C(C)C)C2
InChIKey: SDHVJRFXDZVEHM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 533.72, ALogP 4.36, HBA 7, HBD 1, PSA 96.02, QED 0.53
Compound (SMILES): CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: MBODGNQRSAOFCM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.49, ALogP 2.7, HBA 5, HBD 0, PSA 66.4, QED 0.69
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1
InChIKey: OFSDJLRDHFZYKQ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 441.53, ALogP 6.36, HBA 4, HBD 1, PSA 68.54, QED 0.35
Compound (SMILES): COC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2
InChIKey: BJKNNDAQWOQRHL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.36, ALogP 2.14, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccc3OC(C)C)ccc2n1
InChIKey: VKSDHKNPPHGPQF-NTCAYCPXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.55, ALogP 5.83, HBA 4, HBD 1, PSA 54.46, QED 0.47
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1N(C)C
InChIKey: VDPLWKWOYRASIA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.36, ALogP 3.3, HBA 4, HBD 0, PSA 44.33, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3C)o2)C1=O
InChIKey: WCTLJHPFQNQYFZ-MTJSOVHGSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c3ccccc3n2)cc1
InChIKey: UDIKDAMDJUXXDX-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 528.59, ALogP 5.57, HBA 7, HBD 2, PSA 123.42, QED 0.28
Compound (SMILES): CCCSC1=C(C#N)C(c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N1
InChIKey: IAYIXYXGGFTARK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.55, ALogP 5.23, HBA 5, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): CCOc1ccc2cc(C3CC(c4ccco4)=NN3S(C)(=O)=O)c(O)nc2c1
InChIKey: ROUOWVCZUDHCAQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.44, ALogP 3.04, HBA 7, HBD 1, PSA 105.23, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)s1
InChIKey: MALCTERJIQRJDN-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 11272.8 nM (pChEMBL 4.949999809265137)
Descriptors: MW 490.57, ALogP 5.43, HBA 8, HBD 2, PSA 106.35, QED 0.23
Compound (SMILES): SC1=NC2=C(CCC/C2=C\c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1
InChIKey: KVSPYRASURNEPV-NTCAYCPXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 401.36, ALogP 6.45, HBA 2, HBD 2, PSA 24.39, QED 0.56
Compound (SMILES): COc1cc2c(c(OC)c1O)C(=O)CO2
InChIKey: MTEOXZZPYQCVIF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 210.19, ALogP 0.98, HBA 5, HBD 1, PSA 64.99, QED 0.79
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c4c2CC(=O)N4CC(C)S3)CC1
InChIKey: LEIPWHUFAAIVQM-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 366.51, ALogP 2.49, HBA 4, HBD 0, PSA 57.69, QED 0.81
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
InChIKey: PHGQTOVVJUMEAM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.41, ALogP 1.6, HBA 7, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): CCCc1cc(C(=O)NC2CCCC2)no1
InChIKey: ZLDZYFPXAGDKKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.29, ALogP 2.3, HBA 3, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): Fc1cc2nccnc2cc1N1CCSCC1
InChIKey: KSJZWKSCTHTCOB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.31, ALogP 2.32, HBA 4, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CC1CCN(CCCCOc2ccc(Br)cc2)CC1
InChIKey: XNMPBJPSKZLOPM-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 326.28, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CCOc1cc(C(C#N)N2CCOCC2)ccc1OC
InChIKey: NPKAEXQCAVJRGV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 276.34, ALogP 1.99, HBA 5, HBD 0, PSA 54.72, QED 0.82
Compound (SMILES): CCCCc1ccc(NC(=S)N2CCCC2)cc1
InChIKey: LUDAMWSZJVOJTF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.42, ALogP 3.82, HBA 1, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): O=C(CCS(=O)(=O)c1cccc2nonc12)Nc1ccc(Br)cc1
InChIKey: UIKBJBCURGBPCV-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.25, ALogP 2.79, HBA 6, HBD 1, PSA 102.16, QED 0.69
Compound (SMILES): COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: ZWLSFUDMZGAPGI-XSFVSMFZSA-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 468.58, ALogP 4.37, HBA 6, HBD 1, PSA 105.49, QED 0.37
Compound (SMILES): O=C(CN1C(=O)NC2(CCOc3ccccc32)C1=O)Nc1ccc2c(c1)OCCO2
InChIKey: VFCNDUAETZMIGN-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 409.4, ALogP 1.63, HBA 6, HBD 2, PSA 106.2, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)Nc3ccc(O)c(C(=O)O)c3)ccc12
InChIKey: OAEIFWRUWWMEQK-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.33, ALogP 2.52, HBA 6, HBD 3, PSA 126.07, QED 0.47
Compound (SMILES): Cc1cc(S(=O)(=O)N(C)CCc2ccccc2)ccc1-n1cnnn1
InChIKey: CTRCBLPMVUNQOA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.44, ALogP 1.83, HBA 6, HBD 0, PSA 80.98, QED 0.67
Compound (SMILES): Cc1nnc(Nc2ccc3c(c2)ncn3C)c2ccccc12
InChIKey: HWTATQYLAHBDFP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.34, ALogP 3.57, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc(C)c1C
InChIKey: ZUNHYLGUJDHALG-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 421.95, ALogP 3.57, HBA 6, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: IBIXFMIFCOIBJZ-MDZDMXLPSA-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 343.38, ALogP 3.53, HBA 6, HBD 1, PSA 66.02, QED 0.58
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: QPMDKXBBAVQDCB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.64, ALogP 3.18, HBA 6, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)o1
InChIKey: WRONCDXHQCNSOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 341.39, ALogP 3.48, HBA 6, HBD 1, PSA 77.25, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OCCCC(=O)N2CCOCC2)cc1
InChIKey: SZVUMVCXQPVGMW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.42, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)c(C)c1
InChIKey: CLAXNEXHGNUKBG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.3, ALogP 2.18, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3sc4nc(C)cc(C)c4c3=O)CC2C)c1
InChIKey: PITXGJWJCXVBHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.54, ALogP 3.12, HBA 6, HBD 0, PSA 58.44, QED 0.67
Compound (SMILES): Cc1nn(C)c(C)c1CNC(=O)Nc1ccc(Cl)cc1
InChIKey: PHUSAXOZGVZVFZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.77, ALogP 3.01, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CCCCCCn1c(CN2CCCC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: WOGCGPSNIMIINF-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.52, ALogP 2.25, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1C
InChIKey: OTWULPQUXRLYMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.44, ALogP 2.88, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1OC
InChIKey: BJPFAUBYKPJOIX-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 422.45, ALogP 2.04, HBA 9, HBD 2, PSA 130.32, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)Cn2cc([N+](=O)[O-])cn2)n(Cc2ccc(F)cc2)n1
InChIKey: PICFYQORZVJAOV-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 358.33, ALogP 2.12, HBA 7, HBD 1, PSA 107.88, QED 0.54
Compound (SMILES): CCn1c(SCC(=O)OCc2ccccc2)nnc1-c1ccco1
InChIKey: WFZLEFWWPOVIJL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 3.39, HBA 7, HBD 0, PSA 70.15, QED 0.48
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCc3cccc(Cl)c3)cc21
InChIKey: UAIFHNYLZDKZEO-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 423.93, ALogP 5.4, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1
InChIKey: NKEAZJMVZVQWDU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.34, ALogP 3.43, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COCCn1nnnc1C1(N(Cc2cc3cc(C)ccc3nc2O)CC2CCCO2)CCN(C)CC1
InChIKey: AAJNTGYUCARMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 495.63, ALogP 2.48, HBA 10, HBD 1, PSA 101.66, QED 0.48
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: VSCDCIHCVPJIKO-CMDGGOBGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.34, ALogP 2.83, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): CCOC(=O)N(c1ccccc1)P1(=S)OCCO1
InChIKey: YDUZYYRXLIRTGX-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 287.28, ALogP 2.92, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Fc1ccc(-n2cc(-c3ccccc3)c3c(NN4CCOCC4)ncnc32)cc1
InChIKey: WGLVPHWCFXLAAO-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 389.43, ALogP 3.89, HBA 6, HBD 1, PSA 55.21, QED 0.57
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1cccc(Br)c1.O=C(O)C(=O)O
InChIKey: IXPQKWRXBNQQFV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.26, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): COc1ccc(-n2c(COc3ccc4ccccc4c3)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: IJCNYXMZVIBGLZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 500.58, ALogP 5.01, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): Fc1ccccc1C1c2cccn2CCN1C(S)=Nc1cccc(Br)c1
InChIKey: TYCLWAZPQAEZEO-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 430.35, ALogP 5.41, HBA 2, HBD 1, PSA 20.53, QED 0.33
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CCOCC3)nnc2-c2ccncc2)cc1
InChIKey: IJRHCDAOUWLXQG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.49, ALogP 2.59, HBA 7, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): CCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIKey: MTMIDYXAXFCWRY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inverse agonist activity at GST tagged-human CAR-LBD assessed as reduction in fluorescein-PGC1 alpha coactivator recruitment after 1 hr by TR-FRET assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 423.56, ALogP 5.14, HBA 4, HBD 1, PSA 61.88, QED 0.67
Compound (SMILES): COc1cc(Cl)c(C)cc1N=C(S)NN
InChIKey: YVCJRAQYWBIIEG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.74, ALogP 2.04, HBA 3, HBD 3, PSA 59.64, QED 0.25
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1ccccc1
InChIKey: WPERJXXCCYEUBY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 347.38, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2nc1N1CCCCC1
InChIKey: LWQKSMPWCUQLFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.97, ALogP 5.01, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2ccc(Cl)cc2)cc1
InChIKey: ZCWINPTXYNDBNU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 495, ALogP 4.5, HBA 6, HBD 1, PSA 85.46, QED 0.33
Compound (SMILES): COC(=O)Cc1cc(O)n2ncnc2n1
InChIKey: AUUJAKPEEIBYNN-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 208.18, ALogP -0.45, HBA 7, HBD 1, PSA 89.61, QED 0.67