lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ZPHKIJHPMZCGOP-XFWJURFQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 534.68, ALogP 5.04, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): CCCCC(CC)CN=C(N)N=C(N)NCCCCCCNC(N)=NC(N)=NCC(CC)CCCC.Cl
InChIKey: JEPAQYCCAYFOBU-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4342 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4812 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5552 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 13194 nM (pChEMBL 4.880000114440918)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2nc1C
InChIKey: SJKTZSQYBRCPAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CCC/C=C(\CCC)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: CCPGBBCLTGSJJF-XQNSMLJCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.53, ALogP 6.77, HBA 1, HBD 1, PSA 29.1, QED 0.29
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(S(C)(=O)=O)cc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ZPHKIJHPMZCGOP-XFWJURFQSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 534.68, ALogP 5.04, HBA 5, HBD 2, PSA 101.57, QED 0.38
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 8489 nM (pChEMBL 5.070000171661377)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 = 10421 nM (pChEMBL 4.980000019073486)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2nc1C
InChIKey: SJKTZSQYBRCPAO-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 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 7190.15 nM (pChEMBL 5.139999866485596)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2nc1C
InChIKey: SJKTZSQYBRCPAO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1cccc2cc3ccccc3cc12
InChIKey: VZXTYHSPZZIJRW-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 332.38, ALogP 2.91, HBA 3, HBD 2, PSA 58.2, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID485352, AID488822, AID488842, AID488935]
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1nc2nc(-c3ccccc3)cn2nc1C
InChIKey: SJKTZSQYBRCPAO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5552 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-7: Summary. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: NKAHGXMHSIEYNA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.53, ALogP 2.57, HBA 8, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 4444 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-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 = 7052 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(O)c2ccccc2C(=O)/C1=C\c1ccc(CC)cc1
InChIKey: DWQTYVITKCUDOM-AQTBWJFISA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.4, ALogP 4.36, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
InChIKey: ZSMKPYXVUIWTCT-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in MDCK cells assessed as inhibition of hepcidin-induced ferroportin internalization after overnight incubation by Draq5 staining-based fluorescence assay
Measurement: IC50 = 49900 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5649.37 nM (pChEMBL 5.25)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: c-Raf Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 7460 nM (pChEMBL 5.130000114440918)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCOCC1
InChIKey: NVCLDVCNHPRUPH-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  44850 nM (pChEMBL 4.3480000495910645)
Descriptors: MW 411.44, ALogP 3.17, HBA 7, HBD 0, PSA 98.67, QED 0.51
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-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 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68
Compound (SMILES): O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1
InChIKey: UUTKICFRNVKFRG-WDSKDSINSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.27, ALogP -0.75, HBA 4, HBD 2, PSA 86.71, QED 0.67
Compound (SMILES): CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: HJXOIRIPJDWFBS-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: Concentration-Response Counterscreen for Redox Active Inhibitors of Caspase-1: Catalase. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 283.29, ALogP 0.52, HBA 7, HBD 0, PSA 82.67, QED 0.68