lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-UHFFFAOYSA-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 = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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 polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
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 = 9069 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCCc1ccc(Oc2c[nH]nc2-c2ccc(O)c(C)c2O)cc1
InChIKey: JONLVTSQFBAJJO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3084 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.38, ALogP 4.54, HBA 4, HBD 3, PSA 78.37, QED 0.64
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)c1
InChIKey: WVLWGGWALYHEGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.39, ALogP 4.56, HBA 7, HBD 1, PSA 107.46, QED 0.37
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: LUJCSBDPIKBOMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): CCCc1ccc(Oc2c(C)n[nH]c2-c2ccc(O)c(C)c2O)cc1
InChIKey: BONHWABVHFBUKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.41, ALogP 4.85, HBA 4, HBD 3, PSA 78.37, QED 0.62
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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  12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CC[n+]1c(C=CN(C)c2ccccc2)sc2ccc(Cl)cc21.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: WTMMPFWZPRLMLK-UHFFFAOYSA-M
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 329.88, ALogP 4.97, HBA 2, HBD 0, PSA 7.12, QED 0.61
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): COc1cc(/C=C2\CCc3c2nc2ccccc2c3C(=O)O)cc(OC)c1OC
InChIKey: KRBNMJWDYSYQPX-GXDHUFHOSA-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 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 391.42, ALogP 4.45, HBA 5, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)s1
InChIKey: ZRHCTPGBIWNRSG-DHZHZOJOSA-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 346.41, ALogP 3.03, HBA 4, HBD 1, PSA 49.41, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Antagonist activity at human TLR1/TLR2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-UHFFFAOYSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y2C9
Assay: Antagonist activity at human TLR2/TLR6
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2577 nM (pChEMBL 5.590000152587891)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-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 = 17990 nM (pChEMBL 4.75)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1cc2ccccc2o1
InChIKey: LSOHJJMBUWNBFH-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 449.89, ALogP 4.89, HBA 5, HBD 1, PSA 78.93, QED 0.48
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): Oc1c(N=Nc2ccccn2)ccc2ccccc12
InChIKey: DKWJRBBUVAQOAC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 249.27, ALogP 4.36, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-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 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: DNZJXEJASNLKKF-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 = 27719 nM (pChEMBL 4.559999942779541)
Descriptors: MW 367.45, ALogP 2.87, HBA 6, HBD 2, PSA 95.06, QED 0.72
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
InChIKey: MLAJMOVXMPAZRC-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: Biochemical Assay: Through the Molecular Library Probe Production Center Network (MLPCN), at least 300,000 compounds were screened using a TR-FRET method, an ALPHASCREEN method or both, and tested for their ability to inhibit SUMOylation of a target protein via SUMO E1 or SUMO E2. The assays were based on SUMOylation of the target protein RanGAP1, which is a protein that is efficiently SUMOylated with only the SUMO E1 and E2 enzymes, and does not use E3 ligases. A fluorescence resonance energy transfer (FRET) assay was the primary assay followed by a chemoluminescence-based secondary assay using ALPHA screen to eliminate false positive hits. Then, the hits were screened by a poly-ubiquitination assay using ubiquitin, ubiquitin E1, Ubc5 and Apc11 to eliminate inhibitors not specific to SUMOylation. The screening identified a potent family of SUMOylation inhibitors based on a tricyclic scaffold.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 307.36, ALogP 3.21, HBA 5, HBD 1, PSA 83.6, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-UHFFFAOYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR1/TLR2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1
InChIKey: IIDUJWIVMGALOG-UHFFFAOYSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2/TLR6
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 306.27, ALogP 2, HBA 7, HBD 3, PSA 117.2, QED 0.44
Compound (SMILES): COc1cccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)c1
InChIKey: SOAFFYNTNJRBTG-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
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 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 476.55, ALogP 5.02, HBA 5, HBD 3, PSA 104.73, QED 0.43
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ccco1
InChIKey: MPWADXHKWGRJAZ-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 427.5, ALogP 4.46, HBA 5, HBD 3, PSA 87.39, QED 0.34
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCn1cccc1
InChIKey: YFRSUTAFXANULP-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.57, ALogP 4.24, HBA 5, HBD 3, PSA 79.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1CCc1ccccc1
InChIKey: XKDPEQFQSLZVJW-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: PULBQTCEWMDDKC-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.57, ALogP 4.74, HBA 5, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1
InChIKey: OOLQOYHCEMONID-XNTDXEJSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 566.66, ALogP 6.58, HBA 6, HBD 3, PSA 126.46, QED 0.21
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1
InChIKey: KLAOJPFJEJJZAC-QGOAFFKASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 577.69, ALogP 6.38, HBA 6, HBD 3, PSA 126.21, QED 0.21
Compound (SMILES): Cc1cc(C)c2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIKey: WCCHGUMZPFCXTI-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.94, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): Cc1cc(C)c2c(c1)N[C@@H](c1ccccc1)[C@@H]1CCCO[C@H]21
InChIKey: ZXUOMNWZGRMTGY-VDGAXYAQSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.94, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1cccc(O)c1)N2
InChIKey: YIYVGHFJMGUWJT-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.46, ALogP 5.32, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(O)cc1)N2
InChIKey: HWBHNMJNAWDWGG-YYWHXJBOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 337.46, ALogP 5.32, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(O)c(O)c1)N2
InChIKey: UCPLSQHMOLJMQH-JHVJFLLYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 353.46, ALogP 5.03, HBA 4, HBD 3, PSA 61.72, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: CTKGKGLPEMCBGI-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.52, ALogP 0.9, HBA 8, HBD 6, PSA 217.61, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1ccc(F)cc1F)C(=O)O
InChIKey: OHKCMSAHLFSLJA-LBPRGKRZSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 475.5, ALogP 1.27, HBA 6, HBD 6, PSA 174.47, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O
InChIKey: ZWWMEDURALZMEV-NSHDSACASA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Displacement of [125I]VEGF-A from human NRP1 expressed in pig aortic endothelial cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.58, ALogP 1, HBA 9, HBD 6, PSA 200.25, QED 0.13
Compound (SMILES): CCCn1c(=O)c(C#N)nn(C2CCCC2)c1=O
InChIKey: GMPNYGQKFOQKHI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 248.29, ALogP 0.8, HBA 6, HBD 0, PSA 80.68, QED 0.79
Compound (SMILES): CCCn1c(=O)c(C#N)nn(C2CCCCC2)c1=O
InChIKey: CLRUOXGZSJVAFA-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 262.31, ALogP 1.19, HBA 6, HBD 0, PSA 80.68, QED 0.82
Compound (SMILES): CCCn1c(=O)c(C#N)nn(C2CCCCCC2)c1=O
InChIKey: KIDWDIIGFJYKRH-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 276.34, ALogP 1.58, HBA 6, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): CCCn1c(=O)c(C#N)nn(CC2CCCCC2)c1=O
InChIKey: MYHLOGWLSWUNMN-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 276.34, ALogP 1.27, HBA 6, HBD 0, PSA 80.68, QED 0.83
Compound (SMILES): CCCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: UKVJBAHKBGRBSK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 338.29, ALogP 2.08, HBA 6, HBD 0, PSA 80.68, QED 0.85
Compound (SMILES): CCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: KSUWMKOGUIIDDU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.24, ALogP 1.3, HBA 6, HBD 0, PSA 80.68, QED 0.84
Compound (SMILES): Cn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O
InChIKey: RKUAOVGJWSLSSG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 296.21, ALogP 0.82, HBA 6, HBD 0, PSA 80.68, QED 0.78
Compound (SMILES): Cc1cc(N2CCC(N3C[C@@H]4C[C@H]3CO4)CC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: LVOHHKIFPDWJJY-NLJOTIRTSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant IGF-1R tyrosine kinase expressed in baculovirus system assessed as [33gamma]ATP phosphorylation of poly(Glu/Tyr) substrate after 45 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 575.11, ALogP 4.47, HBA 7, HBD 4, PSA 109.51, QED 0.26
Compound (SMILES): COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: KBLBAKODFLPDCF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 594.12, ALogP 3.54, HBA 9, HBD 3, PSA 127.41, QED 0.3
Compound (SMILES): COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCc6ncn(C)c6Cl)cc[nH]c5=O)[nH]c4c3)CC2)CC1
InChIKey: CAFSWHHZBLDQKZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 after 20 mins by BFC fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 608.15, ALogP 3.62, HBA 9, HBD 3, PSA 127.41, QED 0.29
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cccc(Cl)c1
InChIKey: XRCOCSDAHSAQTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CN1CCCCC1CN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: XQVMSBNONFRXFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 307.82, ALogP 3.07, HBA 2, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1ccc(Cl)cc1
InChIKey: GIMFULQWEVUBEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): O=C1N(CCN2CCCCCC2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: BVVYFGNETCYNNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.3, ALogP 4.11, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1ccccc1N1CCN(CCN2CCCCCC2)C1=O
InChIKey: DEWALVCCVMLGFD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(CCN3CCCCCC3)C2=O)c1
InChIKey: MQISIMYBHGTURV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonistic activity at human dopamine D2 receptor expressed in CHO cells by assay [35S]GTPgamma assay with scintillation proximity affinity assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 301.43, ALogP 3.11, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: NVRXTLZYXZNATH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): C/C(=C/c1coc2nc(N)nc(N)c12)c1cccc2ccccc12
InChIKey: BETPLGQRWYWUDW-LUAWRHEFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.36, ALogP 4.1, HBA 5, HBD 2, PSA 90.96, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: OINCRSHJNMRVSX-YRNVUSSQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.54, ALogP 5.03, HBA 7, HBD 4, PSA 116.24, QED 0.17
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccccc3Cl)[nH]2)cc1
InChIKey: DVTBLOTZNMETOX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 416.91, ALogP 5.8, HBA 2, HBD 2, PSA 65.98, QED 0.4
Compound (SMILES): CCCCc1cnc(C(CCCO)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: IZKNYADXWAWXCN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]bombesin from human BRS3 expressed in NFAT-CHO cells after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3676 nM (pChEMBL 5.429999828338623)
Descriptors: MW 406.53, ALogP 5.22, HBA 3, HBD 3, PSA 86.21, QED 0.41
Compound (SMILES): CCCCc1cnc(C(CCCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: DHDWHBGBFRLMTK-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 404.55, ALogP 6.63, HBA 2, HBD 2, PSA 65.98, QED 0.38
Compound (SMILES): CCCCc1cnc(C(CCC)Cc2ccc(-c3ccccc3C(=O)O)cc2)[nH]1
InChIKey: XFCSJKSTWDYDMU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 390.53, ALogP 6.24, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): Cn1c(C(=O)[C@H](CCCNC(=N)N)NC(=O)OCc2ccccc2)nc2ccccc21
InChIKey: STTXDKYPMIFJCR-KRWDZBQOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 422.49, ALogP 2.31, HBA 6, HBD 4, PSA 135.12, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIKey: BIGBADKFHAJMCP-DUVHGLKDSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 430.53, ALogP 2.53, HBA 5, HBD 4, PSA 134.37, QED 0.26
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: SPRIJBKIYWTZNZ-KRWDZBQOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.5, ALogP 3.9, HBA 6, HBD 2, PSA 94.31, QED 0.42
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1
InChIKey: JRNUVWINPQSBAB-KRWDZBQOSA-N
Target: Metacaspase-2 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8T8E7
Assay: Inhibition of Trypanosoma brucei MAC2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.54, ALogP 3.43, HBA 6, HBD 4, PSA 130.19, QED 0.17
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)O)cc1
InChIKey: FBTYYZZUMRUNGH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 208.21, ALogP 1.74, HBA 3, HBD 1, PSA 63.6, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1COc1ccccc1
InChIKey: HIIVUZRNMMABGG-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.57, ALogP 4.78, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCn2cccc2)c1
InChIKey: HMWNNRGLQQFFPN-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 454.57, ALogP 4.24, HBA 5, HBD 3, PSA 79.18, QED 0.3
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1
InChIKey: LMXFTCYGVHDWNT-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.51, ALogP 3.59, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1cccc(CCc2ccccc2)c1
InChIKey: BRXXHSMZWQFXJQ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 465.6, ALogP 4.98, HBA 4, HBD 3, PSA 74.25, QED 0.27
Compound (SMILES): c1ccc(-c2ccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)cc2)cc1
InChIKey: FBYVWPPEENYVFP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2cccc(OCCNCC3COC(c4ccccc4)(c4ccccc4)O3)c2)cc1
InChIKey: YMKDCAYLGKAORC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): c1ccc(-c2ccccc2OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: QTXPSJZUMKDMGD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.57, ALogP 5.64, HBA 4, HBD 1, PSA 39.72, QED 0.33
Compound (SMILES): CC(C)Oc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIKey: RBDSAWBTGMXGTK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in CHO cells
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 433.55, ALogP 4.76, HBA 5, HBD 1, PSA 48.95, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc(O)c(F)c1)N2
InChIKey: VIKMOIOVJVDVQY-JHVJFLLYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.45, ALogP 5.46, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): COc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)cc1F
InChIKey: QQEGSNRMQHOAOU-SSKFGXFMSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.48, ALogP 5.77, HBA 3, HBD 1, PSA 30.49, QED 0.73