lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(S)nnc1CCNC(=O)c1ccc(Cl)cc1Cl
InChIKey: CFVMDKIOKRWZLW-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 = 4973.6 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.26, ALogP 2.87, HBA 5, HBD 2, PSA 59.81, QED 0.82
Compound (SMILES): COc1nc(N)c(S(=O)(=O)c2ccccc2C)cc1C#N
InChIKey: NGIXWVHXQYKIBW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.34, ALogP 1.69, HBA 6, HBD 1, PSA 106.07, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)Nc4cc(Cl)ccc43)o2)cc1
InChIKey: RUZALVCQDUXLGG-YBEGLDIGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.84, ALogP 3.74, HBA 4, HBD 2, PSA 102.4, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C2CCCCC2)cc1Cl.O=C(O)C(=O)O
InChIKey: KEADEIFJWJQALR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.83, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(Nc1nc(N2CCN(CCO)CC2)nc2ccccc12)c1ccccc1
InChIKey: IRFLIWQODBUWBU-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 377.49, ALogP 2.92, HBA 6, HBD 2, PSA 64.52, QED 0.69
Compound (SMILES): CCCCCCCN1C2=NCCCN2c2ccccc21.Cl
InChIKey: WYANAQQXFZXUQT-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 271.41, ALogP 4.04, HBA 3, HBD 0, PSA 18.84, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3)CC2)c1
InChIKey: BKBUVGGPIYGFHW-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 2.78, HBA 6, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NN=C(S)NCc2ccco2)nn1C
InChIKey: IGPMLKRJYJXQPV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 57670 nM (pChEMBL 4.239999771118164)
Descriptors: MW 293.35, ALogP 1.04, HBA 5, HBD 3, PSA 84.45, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc(Br)n2Cc2ccc3ccccc3c2)n(C)c1=O
InChIKey: JJKLBBMGOWZPLO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.25, ALogP 2.4, HBA 6, HBD 0, PSA 61.82, QED 0.49
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCCCC2)c1[N+](=O)[O-]
InChIKey: PSIFGWHKCDIUAC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.34, ALogP 1.73, HBA 5, HBD 1, PSA 92.13, QED 0.52
Compound (SMILES): O=C(NCc1ccco1)C(c1cccs1)N(C(=O)C1COc2ccccc2O1)c1cccc(O)c1
InChIKey: ABASPDXXGVZLIQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.54, ALogP 4.28, HBA 7, HBD 2, PSA 101.24, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCc1ccc(OC)c(OC)c1)cn2C
InChIKey: PHJVOFNUVWQUFG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 501.61, ALogP 2.56, HBA 7, HBD 1, PSA 106.94, QED 0.46
Compound (SMILES): Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIKey: KQIOBLMYIDDFCJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.51, ALogP 5.8, HBA 6, HBD 2, PSA 76.77, QED 0.33
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: JGDJMOXCCPDWPN-LZCJLJQNSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 293.26, ALogP 0.67, HBA 6, HBD 2, PSA 102.73, QED 0.36
Compound (SMILES): O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1
InChIKey: OTXFECIOZJYCLR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.41, ALogP 3.86, HBA 4, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC.O.[Cl-]
InChIKey: FJIKEFFDENQLIH-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 364.42, ALogP 4.07, HBA 4, HBD 0, PSA 41.02, QED 0.31
Compound (SMILES): COc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1
InChIKey: IXUNCMYYEYKHTM-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 361.36, ALogP 2.92, HBA 8, HBD 0, PSA 84.18, QED 0.55
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIKey: ZGAYZRIYLMXROT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.4, ALogP 4.22, HBA 8, HBD 1, PSA 142.43, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2Cl)cc1C
InChIKey: FHCFEYWCQRQPFL-XNTDXEJSSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.78, ALogP 4.5, HBA 2, HBD 1, PSA 52.89, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(CC(=O)Nc4c(C)cc(C)cc4C)c3=O)cc2)cc1
InChIKey: DBDRUJLEXAFIDH-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 574.68, ALogP 5.01, HBA 6, HBD 2, PSA 102.2, QED 0.27
Compound (SMILES): CCOC(=O)c1cc2sc(C)cc2n1CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JTFKMROFPJMURU-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 400.46, ALogP 3.6, HBA 7, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: SRYDGBDFOYHQSW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 399.54, ALogP 4.35, HBA 3, HBD 0, PSA 28.48, QED 0.65
Compound (SMILES): N#Cc1c(NC(=O)C2CC=CCC2C(=O)O)sc2c1CCCCCC2
InChIKey: BJRKVCNTDTWVOA-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 358.46, ALogP 3.88, HBA 4, HBD 2, PSA 90.19, QED 0.8
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(c4cccc(Oc5ccccc5)c4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: ANJCMWBNMKERRV-VCKWYOSGSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.42, ALogP 2.24, HBA 6, HBD 1, PSA 96.44, QED 0.61
Compound (SMILES): CC(C)CS(=O)(=O)C1=NN2C(=N)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)N=C2S1
InChIKey: XHJQMCVZDCXPEX-JJJWLNEWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.53, ALogP 3.15, HBA 9, HBD 1, PSA 142.46, QED 0.39
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)o1
InChIKey: WZTWKKZBWRGELO-YRNVUSSQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 361.23, ALogP 5.26, HBA 3, HBD 1, PSA 66.03, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccco1)n2CC
InChIKey: MKMKYIKYAGSXDJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.42, ALogP 3.8, HBA 7, HBD 0, PSA 74.33, QED 0.36
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C
InChIKey: SDWBZYNOXKCQIP-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 397.5, ALogP 4.35, HBA 6, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CS(=O)(=O)c1ccccc1
InChIKey: TVXDJTBGTZXIKI-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35827 nM (pChEMBL 4.446000099182129)
Descriptors: MW 323.8, ALogP 3.06, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C\NN1CCCCC1c1cccnc1
InChIKey: JMHSEWVRMMTIMI-SILNSSARSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.49, ALogP 3.43, HBA 6, HBD 2, PSA 94.64, QED 0.48
Compound (SMILES): CC(=O)c1nn(-c2cccc(Br)c2)cc1C(=O)c1ccccc1
InChIKey: OVSLNAOEBVZEQQ-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 369.22, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: UQNYHIQFQPYSAT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 495.99, ALogP 5.14, HBA 7, HBD 1, PSA 94.05, QED 0.17
Compound (SMILES): Cc1ccc(OCCOCCn2ccnc2)c(Br)c1
InChIKey: KVIGECCKMZMBIP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.21, ALogP 3.05, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N[C@@H](CO)Cc2ccccc2)cc1
InChIKey: VPJVGGBYUIQWFV-DRENCODWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 544.65, ALogP 4.74, HBA 6, HBD 3, PSA 113.96, QED 0.22
Compound (SMILES): O=S(=O)(Nc1cc(O)nc(SCc2c(Cl)cccc2Cl)n1)c1ccccc1
InChIKey: FBUQOHSYTGRQIC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.35, ALogP 4.58, HBA 6, HBD 2, PSA 92.18, QED 0.43
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c(c1=O)SC(C)C2
InChIKey: KKZLEXSDWASNTK-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 418.57, ALogP 3.64, HBA 8, HBD 1, PSA 76.88, QED 0.5
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCCC1
InChIKey: UFZDEYQYCKSBKU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  4007.48 nM (pChEMBL 5.396999835968018)
Descriptors: MW 275.38, ALogP 2.15, HBA 4, HBD 1, PSA 41.03, QED 0.87
Compound (SMILES): CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(OC)cc1
InChIKey: IEDLQQUDUADEEG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.44, ALogP 3.8, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): Nc1ccc(S(=O)(=O)NNC(=O)C(=O)NNc2ccccn2)cc1
InChIKey: IQVYAJWAUYGRPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.36, ALogP -0.88, HBA 7, HBD 5, PSA 155.31, QED 0.27
Compound (SMILES): CSc1nc2nc3c(c(O)n2n1)CN(Cc1ccccc1)CC3
InChIKey: LJTDWXNIVIYEKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.41, ALogP 2.11, HBA 7, HBD 1, PSA 66.55, QED 0.74
Compound (SMILES): Cc1oc2nc(SCC(=O)N3CCCCC3)nc(N)c2c1C
InChIKey: LFGRSMLPPOMTIY-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 320.42, ALogP 2.53, HBA 6, HBD 1, PSA 85.25, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(N)n2)cc1
InChIKey: YPVVEXKDPBRGIK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 206.27, ALogP 2.4, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): COc1ccc(OC)c(-n2c(CN3CCC(C(N)=O)CC3)nc3ccccc3c2=O)c1
InChIKey: XLJOAOAGOKRFHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.49, ALogP 2.1, HBA 7, HBD 1, PSA 99.68, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCSCC2)cc1
InChIKey: IRHIMRCEUXJBGP-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.28, ALogP 2.15, HBA 4, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C1N=C(N)N=C2Oc3ccccc3N21
InChIKey: HAVTXXLROYGERX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.34, ALogP 0.64, HBA 9, HBD 1, PSA 115.81, QED 0.61
Compound (SMILES): Cn1cc(SCC(=O)Nc2nc3ccccc3s2)c2ccccc21
InChIKey: KJAVGSDETZPQRK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.47, ALogP 4.52, HBA 5, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(/C)NCc2cc(OC)cc(OC)c2)C1=O
InChIKey: AHTJFPVCZKLMIE-RVDMUPIBSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.38, ALogP 1.33, HBA 6, HBD 2, PSA 96.97, QED 0.43
Compound (SMILES): COC(=O)c1c(-c2ccco2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: YAWARYLQJLDONP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.4, ALogP 3.4, HBA 6, HBD 2, PSA 105.84, QED 0.61
Compound (SMILES): c1ccc2c(c1)ncc1cccn12
InChIKey: IEOUSWADWJLLCH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 168.2, ALogP 2.49, HBA 2, HBD 0, PSA 17.3, QED 0.5
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccc(Br)o2)c1C(=O)OC
InChIKey: PFOPJSHDMUTJTQ-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 372.24, ALogP 4.01, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(CSc1nnc(NC(=O)NC2CCCCC2)s1)Nc1ccccc1F
InChIKey: XHQXRFQRPXYKEK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 409.51, ALogP 3.86, HBA 6, HBD 3, PSA 96.01, QED 0.5
Compound (SMILES): CN(C)S(=O)(=O)[n+]1ccn(C)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIKey: DFZDNAZORQUWPQ-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 509.48
Compound (SMILES): O=C(OCc1ccccc1)C1=[N+]([O-])OC(C(=O)OCc2ccccc2)C1c1c[nH]c2ccccc12
InChIKey: SHWDCEJAWMZCSA-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 470.48, ALogP 4, HBA 6, HBD 1, PSA 103.69, QED 0.32
Compound (SMILES): CC1CCC(NC(=O)Nc2cccs2)CC1
InChIKey: PFOMDBZNKKCBOT-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 238.36, ALogP 3.45, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cn1c(O)c(N=Nc2ccc(F)cc2)c2ccccc21
InChIKey: QPLYNIJBFPVJLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.28, ALogP 4.44, HBA 4, HBD 1, PSA 49.88, QED 0.69
Compound (SMILES): O=C(OCCCN1CCCC1)C1(c2ccccc2)CCCC1
InChIKey: QUHQDIBTGMUZLX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.43, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C=CCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: ZDHGJHRONIXYAM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.4, ALogP 3.19, HBA 4, HBD 1, PSA 37.79, QED 0.68
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: ILPVZSKYYWCVLC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.44, ALogP 3.67, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): COc1ccc2nc(N=C(N)NC(=O)N3c4ccccc4Sc4ccccc43)nc(C)c2c1
InChIKey: WJQXDJOQRUXEJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.53, ALogP 4.91, HBA 6, HBD 2, PSA 105.73, QED 0.33
Compound (SMILES): CCOc1ccc(CN(C)C(=O)CCl)cc1
InChIKey: WENQZSFKNAKBRC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 241.72, ALogP 2.28, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCc1ccco1)C(=O)CO2
InChIKey: INIGYHVPOXKGHE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 314.34, ALogP 2.02, HBA 4, HBD 1, PSA 71.78, QED 0.92
Compound (SMILES): OC(COC(c1ccc(F)cc1)c1ccc(F)cc1)CN1CCc2ccccc2C1
InChIKey: CYHBKMMUFASPIH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 409.48, ALogP 4.49, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): O=C(CNc1ccccc1OC(F)F)N1CCc2ccccc21
InChIKey: ZGQACWAIBRDFCW-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.32, ALogP 3.29, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)NCC3CCCCC3)CC2)c1C.Cl
InChIKey: ZQCZMTDTCFXYFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.52, ALogP 3.12, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: RNZWVGRNVNUQBG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 2.39, HBA 5, HBD 0, PSA 62.22, QED 0.85
Compound (SMILES): CCOc1ccc(NC(=O)c2cc(SC)ccc2Cl)cc1
InChIKey: NFTGJNJRMWUBPG-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.83, ALogP 4.71, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1cccc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
InChIKey: CHYKEVAZBUCYIH-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 = 23070 nM (pChEMBL 4.639999866485596)
Descriptors: MW 564.73, ALogP 4.65, HBA 7, HBD 0, PSA 83.05, QED 0.29
Compound (SMILES): Cc1cc(C)cc(Nc2cc(=O)n(C3CCCCC3)c(=O)[nH]2)c1
InChIKey: MOIQGFCOLCMBIH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.4, ALogP 3.4, HBA 4, HBD 2, PSA 66.89, QED 0.91
Compound (SMILES): COc1ccc(C2=NN(c3ccc(C(=O)O)cc3)C(c3ccc(OC)c(OC)c3)C2)cc1
InChIKey: YNPRWONCPDCBPU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.48, ALogP 4.77, HBA 6, HBD 1, PSA 80.59, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)OCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: LTLDWCWBYOSVJW-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 396.76, ALogP 3.26, HBA 6, HBD 1, PSA 107.77, QED 0.44
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)C2)cc2sccc21
InChIKey: XSSDSUNYWITEPW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 4.54, HBA 5, HBD 0, PSA 48.79, QED 0.55
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1ccc2c(c1)CCC2
InChIKey: ZBLBNGCXJKRNON-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.87, ALogP 4.44, HBA 3, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): COc1ccc(-c2c(C)cc3oc(=O)cc(-c4ccccc4)c3c2C)cc1OC
InChIKey: MWHBGGLUGBYQJO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.45, ALogP 5.76, HBA 4, HBD 0, PSA 48.67, QED 0.42
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc2nc(O)ccc2c1
InChIKey: FFQZDYZIOUSJNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.41, ALogP 2.89, HBA 4, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1CC1CCCCC1)N1CCOCC1
InChIKey: CPURNIXKFQRFPW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.53, ALogP 2.93, HBA 6, HBD 0, PSA 64.43, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc3ccccc3n2)n1
InChIKey: LZNRODTWLLQUBP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2
InChIKey: TWSQMOYLONQAKE-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 379.48, ALogP 3.17, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CC(=O)OCc1cc2cc(C)ccc2nc1O
InChIKey: FDLFCBBISJNYKT-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 231.25, ALogP 2.31, HBA 4, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): N#Cc1c(-c2ccccc2F)cc(-c2cccnc2)nc1N
InChIKey: KYVKPYXKIVOQKO-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 290.3, ALogP 3.4, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3cccc(C)c3)c2n1
InChIKey: IUGGSBIQZZBAQA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.42, ALogP 2.99, HBA 7, HBD 2, PSA 116.15, QED 0.54
Compound (SMILES): CSc1nc(-c2ccccc2)cn1-c1ccc(NC(C)=O)cc1
InChIKey: IYUHRJHASXUFGF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.42, ALogP 4.22, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1ccc(F)cc1
InChIKey: MGLSBJMDYZQUAT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.36, ALogP 3.96, HBA 7, HBD 0, PSA 79.13, QED 0.49
Compound (SMILES): CSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: NECJBLRIDPENKU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.38, ALogP 2.72, HBA 6, HBD 0, PSA 60.67, QED 0.55
Compound (SMILES): Cc1ccc(N/C([S-])=C(/C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccccc2)cc1C
InChIKey: HBDLRCWFZJVFHO-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.51, ALogP 4.48, HBA 5, HBD 1, PSA 76.12, QED 0.16
Compound (SMILES): Cc1c(CCOC(=O)CC23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccc([N+](=O)[O-])cc1.[Br-]
InChIKey: CWOUKGDXISVBII-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 11859 nM (pChEMBL 4.929999828338623)
Descriptors: MW 469.63, ALogP 5.38, HBA 5, HBD 0, PSA 73.32, QED 0.23
Compound (SMILES): CCOC(=O)c1cc(-c2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: LXOGFLCEISHOTQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 491.5, ALogP 3, HBA 9, HBD 1, PSA 121.74, QED 0.37
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1
InChIKey: LNYPMFJRHPBVMA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.53, ALogP 3.86, HBA 8, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CYKISVYTUCOJRU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 444.97, ALogP 2.21, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2cccs2)c1
InChIKey: XKYOIKLMBFWAPH-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 254.34, ALogP 2.25, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1ccccc1OC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1
InChIKey: MSBSURJLPYSTHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.33, ALogP 3.64, HBA 6, HBD 0, PSA 70.79, QED 0.54
Compound (SMILES): Sc1nnc(-c2cc[nH]n2)n1-c1ccccc1Cl
InChIKey: WLTBUBRNBJNKJR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.74, ALogP 2.6, HBA 5, HBD 2, PSA 59.39, QED 0.71
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c1CCCC2
InChIKey: HPBPTGMPZCROFZ-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 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 397.46, ALogP 2.63, HBA 5, HBD 2, PSA 109.57, QED 0.77
Compound (SMILES): O=C(C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1)N1CCCCC1
InChIKey: LBIWEKNNCZCCBG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.49, ALogP 2.95, HBA 3, HBD 0, PSA 57.69, QED 0.79