lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1OC(=O)c1ccco1
InChIKey: LRPXOVKZJSLAFG-ATVHPVEESA-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  32070 nM (pChEMBL 4.49399995803833)
Descriptors: MW 418.41, ALogP 3.28, HBA 6, HBD 1, PSA 98.08, QED 0.3
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence resonance energy transfer selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  24570 nM (pChEMBL 4.610000133514404)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 20146 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): c1cc2c[nH]nc2cc1NC1CCCCCC1
InChIKey: FQVOTPQJHZEYQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.33, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-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 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): COc1cccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1OC
InChIKey: HCTMUFYOHODCEF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.44, ALogP 4.53, HBA 8, HBD 1, PSA 115.24, QED 0.42
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 5308.76 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2cc(Br)c(OC)c(OC)c2)C(C(=O)OC)=C1
InChIKey: QMDDTWGQSBYSAK-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 470.32, ALogP 2.63, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  51670 nM (pChEMBL 4.2870001792907715)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-UHFFFAOYSA-N
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 = 7692 nM (pChEMBL 5.110000133514404)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-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 = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3660.67 nM (pChEMBL 5.440000057220459)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-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 = 2021 nM (pChEMBL 5.690000057220459)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  62180 nM (pChEMBL 4.205999851226807)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
InChIKey: XHNFURAQPBTAFS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 251.29, ALogP 2.73, HBA 3, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1
InChIKey: IWARXNINJLAYLK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 = 6308 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.59, ALogP 4.74, HBA 5, HBD 1, PSA 70.08, QED 0.38
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ccccn2)CC1
InChIKey: FPGYLAGRFVONHJ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 466.5, ALogP 4.9, HBA 7, HBD 1, PSA 100.53, QED 0.4
Compound (SMILES): Nc1c(O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: PZHGBWKPRMYCEF-UHFFFAOYSA-N
Target: Female germline-specific tumor suppressor gld-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q17339
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of GLD-1 protein - TGE RNA interaction. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2280, AID2290, AID2459]
Measurement: IC50 = 4149 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.23, ALogP 1.75, HBA 4, HBD 2, PSA 80.39, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-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 = 7039 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): COc1cccc2nc3cc(C)c(C)cc3nc12
InChIKey: APDKMOCVRREHQC-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 238.29, ALogP 3.41, HBA 3, HBD 0, PSA 35.01, QED 0.61
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-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 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  19980 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C/c3ccc(CN(CCC#N)S(C)(=O)=O)o3)C(=O)NC2=S)cc1
InChIKey: IAZDSTFFBWKXFL-LDADJPATSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  80500 nM (pChEMBL 4.093999862670898)
Descriptors: MW 472.55, ALogP 2.09, HBA 7, HBD 1, PSA 123.72, QED 0.37
Compound (SMILES): COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
InChIKey: LMNTXJXHDJBQAI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.43, ALogP 3.59, HBA 5, HBD 0, PSA 68.98, QED 0.51
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 6486.5 nM (pChEMBL 5.190000057220459)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 875 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 99393 nM (pChEMBL 4)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): CCOP(=O)(OCC)C1(NS(=O)(=O)c2ccccc2)C=C(Cl)C(=O)c2ccccc21
InChIKey: MJHGCBSPSLDUBM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 469.88, ALogP 4.4, HBA 6, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 3103 nM (pChEMBL 5.510000228881836)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: IC50 = 25158 nM (pChEMBL 4.599999904632568)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C(NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1
InChIKey: XMGBAJDKCRZPLQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 in a Caspase-3 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 2.34, HBA 8, HBD 2, PSA 116.53, QED 0.56
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
InChIKey: IKHISGUWORJMOR-UHFFFAOYSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: PubChem BioAssay. Caspase 9 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-06_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 291.65, ALogP 2.92, HBA 7, HBD 1, PSA 106.98, QED 0.58
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT2B radioligand binding (ligand: [3H] Lysergic acid diethylamide)
Measurement: Ki = 16009 nM (pChEMBL 4.800000190734863)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: PUBCHEM_BIOASSAY: Beta amyloid ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): S=C=Nc1cccc2ccccc12
InChIKey: JBDOSUUXMYMWQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: DRUGMATRIX: Transporter, Serotonin (5-Hydroxytryptamine) (SERT) radioligand binding (ligand: [3H] Paroxetine)
Measurement: IC50 = 14293 nM (pChEMBL 4.840000152587891)
Descriptors: MW 185.25, ALogP 3.57, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Clc1ccc(CNc2ccc3nnc(-c4ccccc4)n3n2)cc1
InChIKey: WHKWRDQKKUPBMN-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.8, ALogP 4.06, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
InChIKey: SIJFRVCYVJSYJY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 3.74, HBA 6, HBD 1, PSA 72.95, QED 0.49