lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): COc1ccc(-c2coc3c(CN4CCCCC4)c(O)c(CN4CCCCC4)c(O)c3c2=O)cc1
InChIKey: ZVMDLRLVCHVZGX-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.59, ALogP 4.85, HBA 7, HBD 2, PSA 86.38, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)cc1
InChIKey: POLPNUJAOPJLTN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.29, ALogP 2.13, HBA 5, HBD 0, PSA 90.17, QED 0.63
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIKey: SBJLCQFRMLIQEA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 3.65, HBA 6, HBD 0, PSA 49.56, QED 0.53
Compound (SMILES): Cc1nc([N+](=O)[O-])c(Br)n1CC(=O)c1ccc2ccccc2c1
InChIKey: FKJFPVNMXOYFQM-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 374.19, ALogP 3.9, HBA 5, HBD 0, PSA 78.03, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: GHNCJSSDMRVPFK-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 357.42, ALogP 4.41, HBA 5, HBD 2, PSA 71.32, QED 0.57
Compound (SMILES): O=C1OC(c2ccccc2)=NC12CC2c1ccc(Cl)cc1
InChIKey: ASJFWVSQCXWGOU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  238 nM (pChEMBL 6.623000144958496)
Descriptors: MW 297.74, ALogP 3.57, HBA 3, HBD 0, PSA 38.66, QED 0.79
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: QWUNEJRBNWSMST-QNGOZBTKSA-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 = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 485.5, ALogP 3.07, HBA 7, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: PKTVGZCDARFICO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.52, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
InChIKey: VDTIAGVTHWFQKM-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.51, ALogP 3.63, HBA 7, HBD 0, PSA 61.12, QED 0.64
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21
InChIKey: BYXJBDXQEXTHAL-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.36, ALogP 2.92, HBA 6, HBD 1, PSA 83.03, QED 0.58
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3
InChIKey: IRDVCTIKJACDIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.39, ALogP 2.92, HBA 6, HBD 2, PSA 98.22, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c2)cc1Cl
InChIKey: ZLVCOPFHJMETEQ-ZDLGFXPLSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.99, ALogP 4.34, HBA 6, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
InChIKey: LVHLXSRNZCXYBX-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 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCc2ccccc21
InChIKey: DCQKRYGEPWLIPY-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.41, ALogP 2.27, HBA 5, HBD 0, PSA 66.65, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1
InChIKey: KKKQJQHYCBKAGK-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 349.43, ALogP 3.58, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(NC3CC3)SC2)c1C.Cl
InChIKey: FRGOEPOOUDNDQW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 306.44, ALogP 2.31, HBA 6, HBD 1, PSA 50.91, QED 0.91
Compound (SMILES): CC(NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CC2CCC1C2
InChIKey: GHIWMCFQJSFNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 552.01, ALogP 3.85, HBA 8, HBD 3, PSA 164.94, QED 0.18
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2)n1
InChIKey: ZKZJBGVZECGCQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 509.59, ALogP 5.36, HBA 6, HBD 2, PSA 113.94, QED 0.32
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: YFVDJUAQNFUABI-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c2cc3c(cc21)OCO3
InChIKey: ORUDRXPDWGMAOM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.37, ALogP 4.4, HBA 3, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC
InChIKey: BPVXRCNZOAFWOB-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 546.74, ALogP 5.41, HBA 8, HBD 0, PSA 82.78, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c1
InChIKey: JSDGALRULUIFBR-PDGQHHTCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 10560 nM (pChEMBL 4.980000019073486)
Descriptors: MW 470.6, ALogP 3.28, HBA 7, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1
InChIKey: VAXWGBXCSPXBFY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 4.71, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: GXEDYTAITJVCFK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Antagonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 314.44, ALogP 4.03, HBA 6, HBD 1, PSA 86.49, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: NEPUZNUSGOMFAN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 357.37, ALogP 3.72, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)N1CCc2ccccc2C1
InChIKey: SURXHCPTUKXCSZ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  30600 nM (pChEMBL 4.513999938964844)
Descriptors: MW 496.59, ALogP 5.12, HBA 7, HBD 1, PSA 84.39, QED 0.33
Compound (SMILES): CCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: QNMANEVQXXHPNY-MKMNVTDBSA-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 258.32, ALogP 2.68, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C(C)C)c(O)cc3C)c2c1
InChIKey: MIOFGYQKSYDPBN-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 = 80750 nM (pChEMBL 4.090000152587891)
Descriptors: MW 406.91, ALogP 6.93, HBA 4, HBD 2, PSA 54.38, QED 0.28
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2)c1
InChIKey: IRUZPVLQKHTOLY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.55, ALogP 5.73, HBA 6, HBD 0, PSA 75.61, QED 0.33
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIKey: LMBGBDODUXOJQH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.87, ALogP 4.29, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): CCCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1
InChIKey: CVWXODFBKWPROK-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 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 449.53, ALogP 3.98, HBA 5, HBD 0, PSA 91.19, QED 0.38
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)CCC(=O)O)nc2c1
InChIKey: ZCHWJXNWZFKCGU-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 29920 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.41, ALogP 2.51, HBA 5, HBD 3, PSA 115.11, QED 0.63
Compound (SMILES): CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: FQIHYTIJLIRZDF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.58, ALogP 3.13, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIKey: DOBIKIYRRVBZLV-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 447.54, ALogP 3.26, HBA 10, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1
InChIKey: PFRGBIMYBUYCDL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.34, ALogP 3.82, HBA 7, HBD 1, PSA 130.18, QED 0.24
Compound (SMILES): O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CXIQQTIRADBDIU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.32, ALogP 3.13, HBA 5, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: OACAJASVXJLTAT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 308.31, ALogP 2.63, HBA 5, HBD 0, PSA 59.92, QED 0.8
Compound (SMILES): Cc1c(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)oc2ccccc12
InChIKey: DQZOPFWMKJPXDM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.53, ALogP 5.18, HBA 5, HBD 3, PSA 83.37, QED 0.38
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: UPVSSGFVFPRGOP-NVNXTCNLSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  36720 nM (pChEMBL 4.434999942779541)
Descriptors: MW 420.83, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.44
Compound (SMILES): COc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1OC
InChIKey: HIEUKZAEHOYREI-ZRDIBKRKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 307.35, ALogP 4.13, HBA 4, HBD 1, PSA 51.58, QED 0.79
Compound (SMILES): CC(C)c1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1
InChIKey: LFJWSGCNKPRHNB-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  4694 nM (pChEMBL 5.328000068664551)
Descriptors: MW 455.92, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.57
Compound (SMILES): O=C(On1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1
InChIKey: KQYTZCTXRMUNNS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.32, ALogP 2.93, HBA 6, HBD 0, PSA 74.33, QED 0.58
Compound (SMILES): Oc1nc2ccccc2n2c(-c3ccccc3)nnc12
InChIKey: WNTCOOOGTSGZLG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(c4ccccc4C)CSC3=C2C#N)cc1OC
InChIKey: INDVQINXTVBZRB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 451.55, ALogP 4.24, HBA 7, HBD 0, PSA 75.03, QED 0.67
Compound (SMILES): O=C(CC(O)(C(F)(F)F)C(F)(F)F)Nc1ccc(Cl)c(Cl)c1
InChIKey: OPKJUDPAICUZRP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for agonists of NPY-Y2: cell-based high-throughput dose response assay for agonists of NPY-Y1. (Class of assay: confirmatory) [Related pubchem assays: 1703 (Screening assay (CNGC inhibitors).), 1359 (Screening assay (NPY-Y2 potentiators or agonists).), 1304 (Screening assay (NPY-Y1 potentiators or agonists).), 1710 (Screening assay (NPY-Y2 agonists).), 1791 (Summary AID.)]
Measurement: EC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 370.08, ALogP 4.18, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CN(C)C(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1
InChIKey: IMIULAFCJBJCMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 2.93, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\NNC(=O)c3ccccc3O)C2=O)cc1
InChIKey: BDKXGYCFOKDGLF-XNTDXEJSSA-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 = 2695 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.39, ALogP 0.8, HBA 7, HBD 4, PSA 137.07, QED 0.31
Compound (SMILES): COc1cccc2sc(NNC(=O)c3nc4ccccc4s3)nc12
InChIKey: VTLINUCYRLUWDQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.43, ALogP 3.67, HBA 7, HBD 2, PSA 76.14, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1
InChIKey: GXRCRWHOJBKTEG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.41, ALogP 4.12, HBA 7, HBD 1, PSA 94.05, QED 0.5
Compound (SMILES): COc1ccc(-c2coc3c(CN4CCCCC4)c(O)c(CN4CCCCC4)c(O)c3c2=O)cc1
InChIKey: ZVMDLRLVCHVZGX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.59, ALogP 4.85, HBA 7, HBD 2, PSA 86.38, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cn2)cc1
InChIKey: POLPNUJAOPJLTN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.29, ALogP 2.13, HBA 5, HBD 0, PSA 90.17, QED 0.63
Compound (SMILES): Cc1nc2ncnn2c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1C
InChIKey: SBJLCQFRMLIQEA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.51, ALogP 3.65, HBA 6, HBD 0, PSA 49.56, QED 0.53
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4)cnn23)cc1
InChIKey: GHNCJSSDMRVPFK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 357.42, ALogP 4.41, HBA 5, HBD 2, PSA 71.32, QED 0.57
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C\NNC(=O)C3COc4ccccc4O3)c3ccccc3C2=O)cc1
InChIKey: QWUNEJRBNWSMST-QNGOZBTKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.5, ALogP 3.07, HBA 7, HBD 2, PSA 106.2, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: PKTVGZCDARFICO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.52, ALogP 4.02, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1
InChIKey: VDTIAGVTHWFQKM-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.51, ALogP 3.63, HBA 7, HBD 0, PSA 61.12, QED 0.64
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
InChIKey: KITMJZYLOXZDLS-WQLSENKSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.4, ALogP 2.15, HBA 5, HBD 2, PSA 76.66, QED 0.48
Compound (SMILES): COc1cc(C(=O)Oc2c(CN3CCOCC3)cc(Cl)c3cccnc23)cc(OC)c1OC
InChIKey: UAASMTARGUGDSH-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 472.93, ALogP 3.97, HBA 8, HBD 0, PSA 79.35, QED 0.38
Compound (SMILES): Cc1nnc(-c2cccc(Br)c2)c2cn(-c3ccc(Br)cc3)nc12
InChIKey: SRFXJTJKQWBUMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 914.99 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.13, ALogP 5.32, HBA 4, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)sc2nc3c(cc12)C(=O)CCC3
InChIKey: IRDVCTIKJACDIY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.39, ALogP 2.92, HBA 6, HBD 2, PSA 98.22, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=S)N(CCC(=O)O)C3=O)c2)cc1Cl
InChIKey: ZLVCOPFHJMETEQ-ZDLGFXPLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 490.99, ALogP 4.34, HBA 6, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): COc1ccc2c(c1)OCC1=C2CCC2(C)C(=O)CC=C12
InChIKey: LVHLXSRNZCXYBX-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 282.34, ALogP 3.54, HBA 3, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCc2ccccc21
InChIKey: DCQKRYGEPWLIPY-MDZDMXLPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.41, ALogP 2.27, HBA 5, HBD 0, PSA 66.65, QED 0.86
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4ccc(O)cc4n3)CC2)cc1
InChIKey: KKKQJQHYCBKAGK-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.43, ALogP 3.58, HBA 5, HBD 1, PSA 48.83, QED 0.78
Compound (SMILES): CC(C)CNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
InChIKey: NGMDGQSGCZAQOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 3.33, HBA 7, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1ccc(CS(=O)(=O)/C(Cl)=C(/Cl)C(=O)Nc2ccc(OC)nc2)cc1
InChIKey: ZXUIHBQNPSDKNZ-FOCLMDBBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 431.3, ALogP 3.3, HBA 6, HBD 1, PSA 94.59, QED 0.68
Compound (SMILES): CC(NC(=O)COC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)C1CC2CCC1C2
InChIKey: GHIWMCFQJSFNSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 552.01, ALogP 3.85, HBA 8, HBD 3, PSA 164.94, QED 0.18
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: YFVDJUAQNFUABI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.57, ALogP 3.63, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CCC(/C=C1\Sc2ccc(OC)cc2N1CCCS(=O)(=O)[O-])=C\c1sc2ccc(OC)cc2[n+]1CC
InChIKey: BPVXRCNZOAFWOB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.74, ALogP 5.41, HBA 8, HBD 0, PSA 82.78, QED 0.25
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c1
InChIKey: JSDGALRULUIFBR-PDGQHHTCSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 470.6, ALogP 3.28, HBA 7, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]nc(C)c2-c2ccccc2)c(O)c1
InChIKey: VAXWGBXCSPXBFY-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 = 2401 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.39, ALogP 4.71, HBA 3, HBD 2, PSA 58.14, QED 0.67
Compound (SMILES): CCCCSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
InChIKey: GXEDYTAITJVCFK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 314.44, ALogP 4.03, HBA 6, HBD 1, PSA 86.49, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1
InChIKey: NEPUZNUSGOMFAN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 357.37, ALogP 3.72, HBA 4, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): CCCN1C=CC(=C/C=C(\C#N)C(=O)OCC)C=C1
InChIKey: QNMANEVQXXHPNY-MKMNVTDBSA-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 258.32, ALogP 2.68, HBA 4, HBD 0, PSA 53.33, QED 0.43
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C(C)C)c(O)cc3C)c2c1
InChIKey: MIOFGYQKSYDPBN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 999.92 nM (pChEMBL 6)
Descriptors: MW 406.91, ALogP 6.93, HBA 4, HBD 2, PSA 54.38, QED 0.28
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc4nc(-c5ccco5)c(-c5ccco5)nc4c3)CC2)c1
InChIKey: IRUZPVLQKHTOLY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 478.55, ALogP 5.73, HBA 6, HBD 0, PSA 75.61, QED 0.33
Compound (SMILES): O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
InChIKey: WGUAPOVFDKLQGB-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): N#CC1=C2SCN(Cc3ccco3)CN2C(=O)CC1c1c(F)cccc1Cl
InChIKey: LMBGBDODUXOJQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.87, ALogP 4.29, HBA 5, HBD 0, PSA 60.48, QED 0.76
Compound (SMILES): CNC(CC(=O)c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: FQIHYTIJLIRZDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 325.58, ALogP 3.13, HBA 4, HBD 1, PSA 72.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnnn2-c2ccc(OC)cc2)sc(C)c1C
InChIKey: DOBIKIYRRVBZLV-UHFFFAOYSA-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 447.54, ALogP 3.26, HBA 10, HBD 1, PSA 108.23, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(Nc3ccccc3)n(-c3ccccc3)[n+]([O-])c2c1
InChIKey: PFRGBIMYBUYCDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.34, ALogP 3.82, HBA 7, HBD 1, PSA 130.18, QED 0.24
Compound (SMILES): O=C(Cc1nc2ccccc2s1)c1ccc(O)cc1O
InChIKey: CXIQQTIRADBDIU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.32, ALogP 3.13, HBA 5, HBD 2, PSA 70.42, QED 0.73