lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/C=C1\n2c(nc3ccccc32)OC12CCCCC2
InChIKey: MKBLXMZDJGVPPR-ZSOIEALJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 265.32, ALogP 3.5, HBA 4, HBD 0, PSA 50.84, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1)c1ccco1
InChIKey: SCKARRVQEUKWMA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.42, ALogP 3.27, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: DAEWJJDWDMHGIG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 495.42, ALogP 3.8, HBA 6, HBD 1, PSA 92.26, QED 0.59
Compound (SMILES): CN1CCN(c2ncncc2-c2ccc(C(=O)N(C)C)cc2)CC1
InChIKey: YEPAIKYRHLLOMV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.42, ALogP 1.6, HBA 5, HBD 0, PSA 52.57, QED 0.86
Compound (SMILES): CCOC(=O)c1coc(CNC(=O)c2c(C)oc3c2CCCC3)c1
InChIKey: XDBMFFNABCIPBP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.37, ALogP 3.17, HBA 5, HBD 1, PSA 81.68, QED 0.85
Compound (SMILES): O=C(CCC1CCCC1)NC1CCCCC1
InChIKey: FSIZCSALGIJQPE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 223.36, ALogP 3.41, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)CNc1nc(N)nc(O)c1NC=O
InChIKey: UZLLGXDHJYOFTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.25, ALogP 0.4, HBA 6, HBD 4, PSA 113.16, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)ccc1N1CCCCC1
InChIKey: SVXKYEHWQZMHLB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.54, ALogP 4.32, HBA 8, HBD 0, PSA 126.9, QED 0.45
Compound (SMILES): Cc1cc(C)n2c(SCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)nnc2n1
InChIKey: ZBUDPCLDERZPRW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.82, ALogP 3.54, HBA 7, HBD 1, PSA 85.07, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C=O)cc1
InChIKey: QLQGABDYGHEFOM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.33, ALogP 2.61, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): Cc1cc(C(=O)N2CCCCCC2)cs1
InChIKey: GBOIEYYEDJEIJU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 223.34, ALogP 3.07, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)NCCc1ccc(Cl)cc1
InChIKey: IELPIQYFTMVGRC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.97, ALogP 2.21, HBA 5, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1
InChIKey: SZWQTUDQCUAWBA-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 274.75, ALogP 2.79, HBA 3, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): C=C(C)Cn1c(SCCCO)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: DFJQXVSIKDOODI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.38, ALogP 0.47, HBA 7, HBD 2, PSA 92.91, QED 0.46
Compound (SMILES): O=C1CCC2CCCCC2(O)O1
InChIKey: XZERHOWNUXQBNF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 170.21, ALogP 1.2, HBA 3, HBD 1, PSA 46.53, QED 0.56
Compound (SMILES): Clc1ccc2c(c1)N(CCCN1CCCC13CCCCC3)c1ccccc1S2
InChIKey: JGALTZABCXYMHO-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 413.03, ALogP 7.13, HBA 3, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): O=C1/C(=C/c2nc3ccccc3[nH]2)SC(=S)N1c1ccccc1
InChIKey: WNXZZCVHRASUHI-UVTDQMKNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 337.43, ALogP 3.97, HBA 4, HBD 1, PSA 48.99, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(S)=NCc2ccco2)c1
InChIKey: OQEPJBSYYRNGIQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 274.35, ALogP 3.38, HBA 3, HBD 2, PSA 54.6, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]cc2-c2ccccc2)cc1
InChIKey: GNTITNCKVDEPQK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.32, ALogP 4.22, HBA 1, HBD 1, PSA 32.86, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)O)cn3n2)cc1
InChIKey: ZFQFJBZVTBQNFP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.54, ALogP 4.61, HBA 7, HBD 1, PSA 106.26, QED 0.59
Compound (SMILES): CCOc1ccc2ncc3c(-c4ccc(C)cc4)nn(-c4cccc(F)c4)c3c2c1
InChIKey: SWONKKDKWUBRLH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.45, ALogP 6.09, HBA 4, HBD 0, PSA 39.94, QED 0.37
Compound (SMILES): Fc1cccc(NC(S)=NNc2c3ccccc3nc3ccccc23)c1
InChIKey: WDNOIICCOLVXNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.43, ALogP 5.25, HBA 3, HBD 3, PSA 49.31, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccccc1
InChIKey: QABDYBBDOBGSCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 438.57, ALogP 3.09, HBA 5, HBD 0, PSA 83.99, QED 0.69
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)c(OC)c1
InChIKey: ARFZPUVDFSOGPP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.36, ALogP 2.67, HBA 6, HBD 0, PSA 77.43, QED 0.76
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: XECLAHZVXBJGCG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.45, ALogP 3.19, HBA 5, HBD 1, PSA 71.11, QED 0.83
Compound (SMILES): Cc1nnc(Sc2cc(C(=O)NCc3ccco3)c3ccccc3n2)s1
InChIKey: SULSKCITJDAFDM-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 382.47, ALogP 4.07, HBA 7, HBD 1, PSA 80.91, QED 0.56
Compound (SMILES): O=C(Oc1cccc(N2C(=O)CCC2=O)c1)C1CC(=O)N(c2ccc(F)cc2)C1
InChIKey: KNCKMFRNTAZOJM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 396.37, ALogP 2.44, HBA 5, HBD 0, PSA 83.99, QED 0.45
Compound (SMILES): COCCCn1c(=N)c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc21
InChIKey: CWUXLBHYQCFANA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 395.46, ALogP 1.84, HBA 7, HBD 2, PSA 101.48, QED 0.49
Compound (SMILES): CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)c1ccccc1
InChIKey: VYFQFGKDSIPRGG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 494.66, ALogP 1.81, HBA 6, HBD 1, PSA 91.42, QED 0.53
Compound (SMILES): CC(C)OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O
InChIKey: INFNSIFWEGJCDR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 313.32, ALogP 0.93, HBA 8, HBD 0, PSA 91.9, QED 0.67
Compound (SMILES): CC1(C)COCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc(Cl)s3)o2)cc1
InChIKey: JGWZRQJNNZDRTB-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 468.94, ALogP 3.46, HBA 8, HBD 1, PSA 114.63, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2SC)cc1C
InChIKey: KCXDWACPJYCVBV-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 323.44, ALogP 3.53, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(C)(C)N=C(S)NC1CC1
InChIKey: NYMAKHLXDIUEDF-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 172.3, ALogP 1.82, HBA 1, HBD 2, PSA 24.39, QED 0.35
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CC(=O)OC)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIKey: NTSMAQUSDSQVDC-SYSVUCCNSA-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 654.72, ALogP 4.86, HBA 9, HBD 0, PSA 135.12, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCn1cc[n+](C)c1.[Br-]
InChIKey: QPERNWXRUSFVPU-UHFFFAOYSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.55, ALogP 5.79, HBA 1, HBD 0, PSA 8.81, QED 0.29
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)NCc3ccc(Cl)cc3)cc2)n1
InChIKey: KEQZNQZPLONGOV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.86, ALogP 3.62, HBA 5, HBD 1, PSA 73.22, QED 0.64
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCOc1ccccc1
InChIKey: PQLDUOOYEJGGDC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.32, ALogP -0.21, HBA 8, HBD 3, PSA 119.96, QED 0.44
Compound (SMILES): O=C1CCN(S(=O)(=O)c2ccccc2)CCN1CCOCc1ccccc1
InChIKey: KHTJPFKUESTGCN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 388.49, ALogP 2.13, HBA 4, HBD 0, PSA 66.92, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: PIDRWQZILUOVEX-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 472.59, ALogP 4.12, HBA 6, HBD 0, PSA 59.71, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(CCO)CC1
InChIKey: SJGVTCVKKQQQGI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 336.39, ALogP 1.58, HBA 5, HBD 1, PSA 60.85, QED 0.79
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1ccc(F)c(F)c1
InChIKey: IWDGWQZJFLVDSG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.42, ALogP 3.99, HBA 5, HBD 0, PSA 55.84, QED 0.69
Compound (SMILES): CN=C(S)N1N=C(c2ccccc2)CC1c1ccc(Br)cc1
InChIKey: OJTYYRRQDMDNBS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.31, ALogP 4.52, HBA 2, HBD 1, PSA 27.96, QED 0.47
Compound (SMILES): CCNc1nc(N)c(C(=O)c2ccc(Cl)s2)s1
InChIKey: HGSPSBZNVYVZFM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 287.8, ALogP 3.1, HBA 6, HBD 2, PSA 68.01, QED 0.85
Compound (SMILES): COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OC(=O)c1ccco1
InChIKey: XGRLRSQTHCDOKH-GDGARQCUSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 474.48, ALogP 2.13, HBA 10, HBD 1, PSA 151.69, QED 0.3
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)OC(CC(C)C)C(=O)NC1CCCC1)C(=O)CO2
InChIKey: RNCQMTDTXJTXSM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.49, ALogP 2.74, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1nn(Cc2noc(C(=O)NCc3ccc(F)cc3)n2)c(C)c1Br
InChIKey: AXIDWYGRVKVMMQ-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 408.23, ALogP 2.76, HBA 6, HBD 1, PSA 85.84, QED 0.7
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCc1ccccc1-2
InChIKey: PRUNCWGAVNDIEF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 348.43, ALogP 3.86, HBA 3, HBD 2, PSA 72.19, QED 0.75
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: WFUWHYHLVVRLEJ-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 333.41, ALogP 2.85, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(O)c1
InChIKey: CFGLLETUOLDSRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase) - Confirmatory and Counterscreen Data. (Class of assay: confirmatory) [Related pubchem assays: 2162 (confirmatory and SAR 12hLO data), 1452 (primary qHTS assay for 12hLO), 2163, 2164 (Probe Development Summary of Inhibitors of 12-hLO (12-human lipoxygenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.35, ALogP 3.87, HBA 3, HBD 2, PSA 62.46, QED 0.75
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4c(C)noc4C)cc3)CC2)c1
InChIKey: VXYQAQZMMNWFLX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.58, ALogP 3.67, HBA 6, HBD 1, PSA 95.75, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1
InChIKey: QNALFAIOEOHFPW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.4, ALogP 5.06, HBA 4, HBD 1, PSA 64.36, QED 0.55
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)Nc3cccc(Cl)c3C)C2)cc1
InChIKey: FNZNPRYSSUBBQJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.91, ALogP 4.6, HBA 2, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1cccc(F)c1
InChIKey: KBFILAATQFEGDQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.66, ALogP 3.13, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC1CCCN(C(S)=NCCc2ccccc2)C1
InChIKey: JKTQBRYRZDEJMD-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 262.42, ALogP 3.25, HBA 1, HBD 1, PSA 15.6, QED 0.5
Compound (SMILES): C=C(C=O)C[C@@H]1C[C@H](O)C2OC3C[C@]4(C)OC5/C=C\CC6OC7C(CC=CCC6OC5CCCC4OC3CC2O1)OC1CC2OC3CC(=O)OC3C[C@@H](C)C[C@@]2(C)OC1C[C@@H]7C
InChIKey: MGVIMUPHKPHTKF-YDUJBURPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 867.09, ALogP 5.95, HBA 13, HBD 1, PSA 146.67, QED 0.15
Compound (SMILES): O=c1/c(=C/c2ccccc2Cl)sc2nc3cc(Br)cnc3n12
InChIKey: VCMZPVCCQDEZRB-XGICHPGQSA-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 392.67, ALogP 3.27, HBA 5, HBD 0, PSA 47.26, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIKey: PTLPQNFQPNRIRQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 294.38, ALogP 1.48, HBA 4, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)c1cccn1C
InChIKey: BFYQNKHJRHTHNR-KRWDZBQOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.48, ALogP 0.83, HBA 7, HBD 2, PSA 123.57, QED 0.61
Compound (SMILES): O=C(CCCN1C(=O)C2CCCCN2C1=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: WJEZNUNMASUYOX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 429.48, ALogP 1.84, HBA 6, HBD 0, PSA 107.31, QED 0.39
Compound (SMILES): CCC(NC1CCN(Cc2ccccc2)CC1)=C1C(=O)NC(=O)NC1=O
InChIKey: WHIPQMLKEJGTSV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 356.43, ALogP 1.27, HBA 5, HBD 3, PSA 90.54, QED 0.55
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)Cn2c3ccccc3c3cnnc(O)c32)CC1
InChIKey: OWNUNUUGDBFUFV-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 397.44, ALogP 2.03, HBA 7, HBD 2, PSA 109.58, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)N3CCCC3)c(S(=O)(=O)N3CCCC3)c2)cc1C
InChIKey: CUGSNXFJJOZDCO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 494.64, ALogP 2.31, HBA 6, HBD 1, PSA 108.79, QED 0.64
Compound (SMILES): COc1cccc(Nc2ncnc3c2cnn3-c2cccc(C)c2)c1
InChIKey: DTEFNRBROLTDDL-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.38, ALogP 3.88, HBA 6, HBD 1, PSA 64.86, QED 0.61
Compound (SMILES): CCCCOCC(O)Cn1c(C)nc2ccccc21.O=C(O)C(=O)O
InChIKey: FBZLPCUQDBUBMF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 262.35, ALogP 2.52, HBA 4, HBD 1, PSA 47.28, QED 0.78
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(CN2CCOCC2)cc1
InChIKey: SHCHLGFMIBGHBJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 443.57, ALogP 2.95, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1
InChIKey: PMXVYZAZUXTKKW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.4, ALogP 4.3, HBA 4, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(O)cc1)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1ccccc1F
InChIKey: IDSWMLFUHQDHQU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y1: cell-based high-throughput dose response assay for agonists of NPY-Y2. (Class of assay: confirmatory) [Related pubchem assays: 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1704 (Screening assay (CNGC inhibitors).), 1697 (Screening assay (NPY-Y1 agonists).)]
Measurement: EC50 > 35430 nM (pChEMBL 4.451000213623047)
Descriptors: MW 520.54, ALogP 4.01, HBA 7, HBD 2, PSA 113.24, QED 0.38
Compound (SMILES): O=C(c1cnc(N2CCCCC2)c2ccccc12)N1CCN(c2ccccc2F)CC1
InChIKey: BLKPCXQCDVXQRB-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 418.52, ALogP 4.33, HBA 4, HBD 0, PSA 39.68, QED 0.63
Compound (SMILES): CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O
InChIKey: GBFHNWPMWRSODC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.73, ALogP 2.57, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): O=C(CSc1nncc2ccccc12)Nc1ccc(C(=O)O)cc1
InChIKey: HXIABPFSFLXKMJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.38, ALogP 3.06, HBA 5, HBD 2, PSA 92.18, QED 0.69
Compound (SMILES): COc1cc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(OC)c1
InChIKey: OGYJQEBJWLDRFN-INIZCTEOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.37, ALogP 2.52, HBA 4, HBD 3, PSA 96.89, QED 0.72
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(Cl)cc2)CC1)CC1=NS(=O)(=O)c2ccccc2N1
InChIKey: WTIIORLDCDYPLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.01, ALogP 4.01, HBA 5, HBD 1, PSA 82.08, QED 0.71
Compound (SMILES): CC(C)CN(CC(C)C)S(=O)(=O)N1CCC(C(=O)NC2CCCCCCC2)CC1
InChIKey: PCYBYLMEZKHMPO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 429.67, ALogP 3.79, HBA 3, HBD 1, PSA 69.72, QED 0.64
Compound (SMILES): CC(C)=CC(=O)OCC(=O)Nc1ccc(F)cc1Cl
InChIKey: XISOGLHWZVZGGR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.7, ALogP 2.93, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3N2)c1
InChIKey: URNPSFADKPRTEG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.42, ALogP 3.46, HBA 6, HBD 2, PSA 77.41, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(S)=NCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: CCKGBYDPIJWDON-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 2.52, HBA 5, HBD 1, PSA 71.44, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: CTCBUBOMRXKDDN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.64, ALogP 5.34, HBA 3, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: QLQULGSITRPDNL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.5, ALogP 1.05, HBA 6, HBD 1, PSA 105.25, QED 0.72
Compound (SMILES): CCOC(=O)CSC1=NC(=O)/C(=C/c2ccc(OC)cc2)S1
InChIKey: ZRQNZGVUNYGXLE-WQLSENKSSA-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 337.42, ALogP 2.96, HBA 6, HBD 0, PSA 64.96, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1C(=O)O
InChIKey: ZQZWZICEYIOQMW-BQYQJAHWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.25, ALogP 2.63, HBA 3, HBD 2, PSA 79.54, QED 0.82
Compound (SMILES): O=C1NC(c2ccc(Cl)cc2)Nc2ccccc21
InChIKey: FPWIEUZTQYJRJZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 258.71, ALogP 3.19, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccccc1-c1nc(SCc2ccccc2F)n[nH]1
InChIKey: WTUZLJHVBGRLEH-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 3.91, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cn1ccnc1C(O)(c1ccccc1)c1nccn1C
InChIKey: NWIYARUDRHTEHU-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 1.44, HBA 5, HBD 1, PSA 55.87, QED 0.78