lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1
InChIKey: DMIQLNLROAFXQY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: HDENPXAEIHEJHC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 371.42, ALogP 3.92, HBA 6, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HYVHQTVPZMQYSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: JMBYFKBGOMJGFM-ZHACJKMWSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 4.69, HBA 7, HBD 0, PSA 62.58, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIKey: IPVHWOSWRVBKFJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(Br)o1
InChIKey: UBCWLUPKKJRPFH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.65, ALogP 4.55, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): Cl.c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: WAVZGILHWGSMTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZXLYBZWZYMPBQU-FNORWQNLSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.27, ALogP 2.91, HBA 5, HBD 1, PSA 109.17, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1
InChIKey: OKDPVMNHIIWOCD-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 405.57, ALogP 6.81, HBA 3, HBD 3, PSA 45.65, QED 0.22
Compound (SMILES): CCn1c(C(=O)OC)cc2c1ccn2-c1ccc(F)cc1
InChIKey: XNOKFYDSIPIYCR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 286.31, ALogP 3.38, HBA 4, HBD 0, PSA 36.16, QED 0.69
Compound (SMILES): COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2
InChIKey: KUFHEUJHSAJDFW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.41, ALogP 4.07, HBA 4, HBD 1, PSA 29.43, QED 0.79
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: RFCWKIKZPSTFMM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.78, ALogP 4.26, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIKey: XSKHIIXXVBOHDC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.77, ALogP 3.3, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1
InChIKey: AGHRALKGLMEALT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.41, ALogP 2.51, HBA 4, HBD 1, PSA 75.6, QED 0.94
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1
InChIKey: IFYFISZNXVWBMG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.4, ALogP 4.51, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIKey: FOBQPWQGVDGQBL-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 233.66, ALogP 2.91, HBA 4, HBD 1, PSA 61.85, QED 0.87
Compound (SMILES): COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: YRDOMFQFSOICJQ-PEZBUJJGSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 397.46, ALogP 2.71, HBA 5, HBD 1, PSA 88.07, QED 0.74
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6808 nM (pChEMBL 5.170000076293945)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 14107 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-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 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: XNZDUZXLPJISGW-JVKBBZCWSA-M
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4771 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.17, ALogP 9.23, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C
InChIKey: LUDUVAWKTNBJCL-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 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
InChIKey: BJNWEPVNEVELEF-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.43, ALogP 2.51, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12725 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DYXYXTDIFMDJIR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 887.47 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): Cc1nnc(NC(=O)CSc2ccc(-c3ccco3)nn2)s1
InChIKey: JIVFLIDRQBSJPT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 333.4, ALogP 2.63, HBA 8, HBD 1, PSA 93.8, QED 0.72
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1
InChIKey: DPBQSCCTZVVUPC-WJDWOHSUSA-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 = 42630 nM (pChEMBL 4.369999885559082)
Descriptors: MW 366.43, ALogP 2.54, HBA 7, HBD 1, PSA 94.81, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1
InChIKey: DMIQLNLROAFXQY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: HDENPXAEIHEJHC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.42, ALogP 3.92, HBA 6, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): CCN(C(=O)CN1CCN(c2ccc(O)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: HYVHQTVPZMQYSA-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7740 nM (pChEMBL 5.111000061035156)
Descriptors: MW 478.55, ALogP 1.05, HBA 8, HBD 3, PSA 127.9, QED 0.46
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: JMBYFKBGOMJGFM-ZHACJKMWSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 410.5, ALogP 4.69, HBA 7, HBD 0, PSA 62.58, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIKey: IPVHWOSWRVBKFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): Cl.c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: WAVZGILHWGSMTD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: PUBCHEM_BIOASSAY: Luminescence counterscreen assay for p97 inhibitors: Dose response biochemical high throughput screening assay to identify inhibitors of the C522A mutant p97 ATPase. (Class of assay: confirmatory) [Related pubchem assays: 1481, 1517 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZXLYBZWZYMPBQU-FNORWQNLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.27, ALogP 2.91, HBA 5, HBD 1, PSA 109.17, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1
InChIKey: OKDPVMNHIIWOCD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 405.57, ALogP 6.81, HBA 3, HBD 3, PSA 45.65, QED 0.22
Compound (SMILES): COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2
InChIKey: KUFHEUJHSAJDFW-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.41, ALogP 4.07, HBA 4, HBD 1, PSA 29.43, QED 0.79
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIKey: XSKHIIXXVBOHDC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.77, ALogP 3.3, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1
InChIKey: AGHRALKGLMEALT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.41, ALogP 2.51, HBA 4, HBD 1, PSA 75.6, QED 0.94
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1
InChIKey: IFYFISZNXVWBMG-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 305.4, ALogP 4.51, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: YRDOMFQFSOICJQ-PEZBUJJGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.46, ALogP 2.71, HBA 5, HBD 1, PSA 88.07, QED 0.74
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 21020 nM (pChEMBL 4.679999828338623)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 7503 nM (pChEMBL 5.119999885559082)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: XNZDUZXLPJISGW-JVKBBZCWSA-M
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 58360 nM (pChEMBL 4.230000019073486)
Descriptors: MW 471.17, ALogP 9.23, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): Cc1cccc(Nc2cc(C)c3c(O)cccc3n2)c1C
InChIKey: LUDUVAWKTNBJCL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 4.61, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc(-c2nc3ccccc3s2)cs1
InChIKey: BJNWEPVNEVELEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.43, ALogP 2.51, HBA 7, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12725 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DYXYXTDIFMDJIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  8942 nM (pChEMBL 5.048999786376953)
Descriptors: MW 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1
InChIKey: DPBQSCCTZVVUPC-WJDWOHSUSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: Cytotoxicity screen of selected hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2501, AID2615, AID2775, AID435001, AID449729, AID485276, AID485288]
Measurement: EC50  46400 nM (pChEMBL 4.333000183105469)
Descriptors: MW 366.43, ALogP 2.54, HBA 7, HBD 1, PSA 94.81, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3ccccn32)c1
InChIKey: DMIQLNLROAFXQY-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 269.33, ALogP 2.86, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): CCCC(=O)NC(c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: HDENPXAEIHEJHC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.42, ALogP 3.92, HBA 6, HBD 2, PSA 105.36, QED 0.5
Compound (SMILES): C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
InChIKey: JMBYFKBGOMJGFM-ZHACJKMWSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.5, ALogP 4.69, HBA 7, HBD 0, PSA 62.58, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIKey: IPVHWOSWRVBKFJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 3.3, HBA 6, HBD 1, PSA 90, QED 0.78
Compound (SMILES): Cl.c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: WAVZGILHWGSMTD-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): N#CCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)cc1
InChIKey: ZXLYBZWZYMPBQU-FNORWQNLSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4969 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.27, ALogP 2.91, HBA 5, HBD 1, PSA 109.17, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2ccc(Nc3ccc(OC)cc3)cc2)cc1
InChIKey: OKDPVMNHIIWOCD-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 405.57, ALogP 6.81, HBA 3, HBD 3, PSA 45.65, QED 0.22
Compound (SMILES): COc1ccc2c(c1)NC(c1ccc(N(C)C)cc1)c1cccn1-2
InChIKey: KUFHEUJHSAJDFW-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 319.41, ALogP 4.07, HBA 4, HBD 1, PSA 29.43, QED 0.79
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)cc(=O)oc12
InChIKey: XSKHIIXXVBOHDC-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 = 48550 nM (pChEMBL 4.309999942779541)
Descriptors: MW 295.77, ALogP 3.3, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(CSC1=NS(=O)(=O)c2ccccc21)Nc1ccccc1
InChIKey: AGHRALKGLMEALT-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 5501 nM (pChEMBL 5.260000228881836)
Descriptors: MW 332.41, ALogP 2.51, HBA 4, HBD 1, PSA 75.6, QED 0.94
Compound (SMILES): Fc1ccc2nc(Nc3nc4c(s3)CCCC4)sc2c1
InChIKey: IFYFISZNXVWBMG-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.4, ALogP 4.51, HBA 5, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1cc2c3c(c1)/C(=C1/SC(NC(C)=O)=NC1=O)C(=O)N3C(C)(C)C=C2C
InChIKey: YRDOMFQFSOICJQ-PEZBUJJGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.46, ALogP 2.71, HBA 5, HBD 1, PSA 88.07, QED 0.74
Compound (SMILES): CCCOc1ccc(N)cc1N.Cl
InChIKey: CDDYTUWCEFPNFX-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 166.22, ALogP 1.64, HBA 3, HBD 2, PSA 61.27, QED 0.67
Compound (SMILES): CN1C(=O)/C(=C/C=C/c2ccco2)C(=O)NC1=S
InChIKey: HXHULZQVWUJWIV-PPVYKKJJSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2561 nM (pChEMBL 5.5920000076293945)
Descriptors: MW 262.29, ALogP 1.09, HBA 4, HBD 1, PSA 62.55, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCc2ccoc2)oc2ccc3c(c12)C(=O)CC(C)(C)O3
InChIKey: LGRAOEWJYAIIJP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 353.37, ALogP 4.01, HBA 5, HBD 1, PSA 81.68, QED 0.77
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 13113 nM (pChEMBL 4.880000114440918)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): COCCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: DHDVVMIYKAPBOC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.53, ALogP 4.24, HBA 7, HBD 2, PSA 111.28, QED 0.3
Compound (SMILES): Cc1ccc2[nH]c(-c3sc4nc(C)cc(C)c4c3N)nc2c1
InChIKey: LHXJRPUBIGMCAJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.41, ALogP 4.35, HBA 4, HBD 2, PSA 67.59, QED 0.55
Compound (SMILES): CCCCCCCCCCC[N+](C)(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.[Br-]
InChIKey: XNZDUZXLPJISGW-JVKBBZCWSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4774 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.17, ALogP 9.23, HBA 1, HBD 0, PSA 0, QED 0.18
Compound (SMILES): CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(O)CCCC1=N2
InChIKey: ZYQDQCQYVMWGED-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 373.5, ALogP 5.51, HBA 6, HBD 1, PSA 58.89, QED 0.72
Compound (SMILES): CCN1c2ccccc2NC2C1C(C(C)=O)C(=O)N2c1ccc(Cl)cc1
InChIKey: ZAWXEKWIVKRFGX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12725 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.85, ALogP 3.54, HBA 4, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): CNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: DYXYXTDIFMDJIR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 249.27, ALogP 3.41, HBA 4, HBD 1, PSA 61.85, QED 0.76
Compound (SMILES): O=C(CCl)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: IKNRTONYGCGHRA-POHAHGRESA-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  26773 nM (pChEMBL 4.572000026702881)
Descriptors: MW 325.78, ALogP 1.47, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1
InChIKey: DPBQSCCTZVVUPC-WJDWOHSUSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  54130 nM (pChEMBL 4.267000198364258)
Descriptors: MW 366.43, ALogP 2.54, HBA 7, HBD 1, PSA 94.81, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: GRGGCAJTHAXZHH-LFIBNONCSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.39, ALogP 2.63, HBA 6, HBD 2, PSA 117.8, QED 0.38