lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-UHFFFAOYSA-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 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21.[I-]
InChIKey: FFXMFADACKSPTP-KRWCAOSLSA-M
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 84360 nM (pChEMBL 4.070000171661377)
Descriptors: MW 298.48, ALogP 5.36, HBA 1, HBD 0, PSA 3.88, QED 0.66
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: NUMHPQZDFMJEDT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.46, ALogP 3.18, HBA 6, HBD 4, PSA 108.5, QED 0.49
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: XPPIIIBZXKYNQO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.26, ALogP 1.89, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-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 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1
InChIKey: VRTXSOMUJYNWQK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.35, ALogP 2.57, HBA 4, HBD 2, PSA 73.21, QED 0.63
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: ONZPYDSZBNUZDN-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 381.44, ALogP 3.53, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
InChIKey: DOOZFIMJQOORHM-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 313.31, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]
InChIKey: OTVHCDGZUKSAIY-UHFFFAOYSA-M
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.39, ALogP 3.54, HBA 2, HBD 0, PSA 20.01, QED 0.54
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ZQUSVGKGNRQLLY-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.4, ALogP 3.29, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KMAOEZBKYCZOPD-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 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2
InChIKey: WFAUSMGSYQEJRO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.48, ALogP 3.2, HBA 5, HBD 0, PSA 73.37, QED 0.82
Compound (SMILES): COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIKey: QDMVZWDWJDRLQK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.35, ALogP 4.15, HBA 4, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): COc1ccc(NN=Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: BQFUAZVTTGKRQY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 8081 nM (pChEMBL 5.090000152587891)
Descriptors: MW 329.32, ALogP 1.08, HBA 8, HBD 2, PSA 118.66, QED 0.55
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: YNBUSMMFDYEUSG-AOQMIGQVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.87, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 19840 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-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 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-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 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: LHUIZUDXTZMSSR-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 392.48, ALogP 4.49, HBA 6, HBD 1, PSA 83.1, QED 0.73
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-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 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21.[I-]
InChIKey: FFXMFADACKSPTP-KRWCAOSLSA-M
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.48, ALogP 5.36, HBA 1, HBD 0, PSA 3.88, QED 0.66
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: NUMHPQZDFMJEDT-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 398.46, ALogP 3.18, HBA 6, HBD 4, PSA 108.5, QED 0.49
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: XPPIIIBZXKYNQO-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 = 10896 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.26, ALogP 1.89, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-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 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1
InChIKey: VRTXSOMUJYNWQK-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 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 290.35, ALogP 2.57, HBA 4, HBD 2, PSA 73.21, QED 0.63
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: ONZPYDSZBNUZDN-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.44, ALogP 3.53, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
InChIKey: DOOZFIMJQOORHM-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 313.31, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): CCN(CC)c1ccc2nc3ccccc3[n+](CC)c2c1.[I-]
InChIKey: OTVHCDGZUKSAIY-UHFFFAOYSA-M
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 19210 nM (pChEMBL 4.71999979019165)
Descriptors: MW 280.39, ALogP 3.54, HBA 2, HBD 0, PSA 20.01, QED 0.54
Compound (SMILES): O=C1CC(Nc2ccc(N3CCOCC3)cc2)C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ZQUSVGKGNRQLLY-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  29456 nM (pChEMBL 4.531000137329102)
Descriptors: MW 419.4, ALogP 3.29, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KMAOEZBKYCZOPD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-FP Assay). (Class of assay: confirmatory) [Related pubchem assays: 1771, 1770 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2
InChIKey: WFAUSMGSYQEJRO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.48, ALogP 3.2, HBA 5, HBD 0, PSA 73.37, QED 0.82
Compound (SMILES): COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIKey: QDMVZWDWJDRLQK-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 286.35, ALogP 4.15, HBA 4, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: YNBUSMMFDYEUSG-AOQMIGQVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.87, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (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, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9320 nM (pChEMBL 5.031000137329102)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 67410 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: NUMHPQZDFMJEDT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.46, ALogP 3.18, HBA 6, HBD 4, PSA 108.5, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1
InChIKey: VRTXSOMUJYNWQK-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  4035 nM (pChEMBL 5.394000053405762)
Descriptors: MW 290.35, ALogP 2.57, HBA 4, HBD 2, PSA 73.21, QED 0.63
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: ONZPYDSZBNUZDN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 3.53, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
InChIKey: DOOZFIMJQOORHM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7390 nM (pChEMBL 5.130000114440918)
Descriptors: MW 313.31, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KMAOEZBKYCZOPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): COc1cc(-c2cccs2)cc(=O)c2c(C)oc(C)c12
InChIKey: QDMVZWDWJDRLQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.35, ALogP 4.15, HBA 4, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: YNBUSMMFDYEUSG-AOQMIGQVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.87, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  6340 nM (pChEMBL 5.197999954223633)
Descriptors: MW 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-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 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20470 nM (pChEMBL 4.689000129699707)
Descriptors: MW 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  15414 nM (pChEMBL 4.811999797821045)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
InChIKey: DOOZFIMJQOORHM-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9640 nM (pChEMBL 5.015999794006348)
Descriptors: MW 313.31, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KMAOEZBKYCZOPD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-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 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-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  5350 nM (pChEMBL 5.271999835968018)
Descriptors: MW 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: SAR analysis 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, AID540340]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-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 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-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 = 6002 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(Oc4ccccc4)c1c23
InChIKey: DOOZFIMJQOORHM-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 313.31, ALogP 4.83, HBA 4, HBD 0, PSA 52.33, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159, AID540334]
Measurement: IC50 = 17308 nM (pChEMBL 4.760000228881836)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  24890 nM (pChEMBL 4.604000091552734)
Descriptors: MW 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-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 = 4492 nM (pChEMBL 5.349999904632568)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: XDWNNOGYJWNAAV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): O=C1C(c2cc(O)c3ccccc3n2)=C(O)c2ccccc21
InChIKey: HTWRAMBFNAAKQW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.29, ALogP 3.56, HBA 4, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
InChIKey: AFLJNINVGDQBOC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.3, ALogP 2.45, HBA 6, HBD 1, PSA 72.43, QED 0.59
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: WDPYCZPAQLTDDN-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.48, ALogP 2.78, HBA 7, HBD 1, PSA 75.94, QED 0.51