lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: PRVUHVJRIHVGQV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.47, ALogP 2.94, HBA 8, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): C=CCn1c(SCC(=O)c2cc(C)n(Cc3cccs3)c2C)nnc1-c1ccncc1
InChIKey: JXVRJFUWGOKKGV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 449.61, ALogP 5.03, HBA 8, HBD 0, PSA 65.6, QED 0.2
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCCCN1CCOCC1
InChIKey: DPFSNGVNTGSWSZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.4, ALogP 2.41, HBA 7, HBD 1, PSA 74.32, QED 0.82
Compound (SMILES): Cc1ccc(N=C(S)c2nc3ccccc3[nH]2)c(C)c1
InChIKey: XNGQZWJRKDZMEC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.38, ALogP 4.19, HBA 2, HBD 2, PSA 41.04, QED 0.41
Compound (SMILES): C/C(CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1)=N/O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1
InChIKey: RSWHELHAJBZDQA-QIFBICTRSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 662.79, ALogP 5.96, HBA 10, HBD 1, PSA 117.29, QED 0.06
Compound (SMILES): COC(=O)C(Cc1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1)N1Cc2ccccc2C1=O
InChIKey: MLDYUEVKXNNTHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.44, ALogP 4.66, HBA 5, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1
InChIKey: DJUUZXKLCIZGTG-WJDWOHSUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.34, ALogP 3.02, HBA 6, HBD 2, PSA 125.92, QED 0.3
Compound (SMILES): Cc1ccc(-c2nnc(N3CCC(C)CC3)c3ccccc23)cc1
InChIKey: DDWIPRAPOUIPAQ-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 317.44, ALogP 4.84, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): Cc1ccccc1-c1nnn(CC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: VGARZXOLYWJUPT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.49, ALogP 2.32, HBA 7, HBD 0, PSA 98.05, QED 0.58
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cccc(C)n3)o2)cc1
InChIKey: KRYOYHDNXAUMBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.39, ALogP 4.21, HBA 5, HBD 1, PSA 73.59, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)c2cc(C)sc2NC(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: QJIXYRIRVTXTHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.55, ALogP 3.59, HBA 6, HBD 1, PSA 82.86, QED 0.58
Compound (SMILES): CCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KGSWBMDCGPCPGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.47, ALogP 1.87, HBA 7, HBD 0, PSA 65.06, QED 0.64
Compound (SMILES): O=C(CN1CCN(c2ccc(O)cc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: QALGIEVBFZFEDP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 390.83, ALogP 2.71, HBA 6, HBD 2, PSA 98.95, QED 0.6
Compound (SMILES): CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
InChIKey: VAMCYDRVNDZCQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.17, ALogP 2.8, HBA 5, HBD 0, PSA 68.98, QED 0.84
Compound (SMILES): COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@@H]4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2
InChIKey: DUBVXSGAOWUPMY-NSOVKSMOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.67, ALogP 5.47, HBA 8, HBD 5, PSA 112.44, QED 0.19
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(-c2ccccc2Cl)c1=O
InChIKey: OYUYHMIBNHUWKE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.75, ALogP 2.52, HBA 6, HBD 0, PSA 80.16, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3ccccc3F)CC2)c(NC(=O)Nc2cccc(OC)c2)c1
InChIKey: GXKNTUJYIOAGPB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 492.55, ALogP 4.98, HBA 6, HBD 2, PSA 83.14, QED 0.45
Compound (SMILES): O=C1Nc2cc(Cl)cnc2N2CCCC12
InChIKey: GWJGYEXYJUMNHL-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12479 nM (pChEMBL 4.900000095367432)
Descriptors: MW 223.66, ALogP 1.66, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): Cc1nc(COc2ccccc2Cl)sc1-c1ccnc(N)n1
InChIKey: SVUIYNKSDCANAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 332.82, ALogP 3.72, HBA 6, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1
InChIKey: IQYSTSHQRRVQGE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.53, ALogP 3.93, HBA 2, HBD 0, PSA 30.21, QED 0.68
Compound (SMILES): CSc1nc2ccc(NC(=O)C3CCCO3)cc2s1
InChIKey: YKZWLXILOSBAQA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 3.14, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(NC(=O)c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)sc2C)cc1
InChIKey: SLKZSBNPGHDFSQ-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 521.57, ALogP 5.54, HBA 7, HBD 2, PSA 98.78, QED 0.3
Compound (SMILES): O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCC1
InChIKey: SMENTHWNORLECO-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 311.41, ALogP 4.19, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cc(C)ccc2C)CC1.Cl
InChIKey: VBRKQMYZVHJPQC-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 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1F
InChIKey: ITZFDVKRXPWZSX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1cccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIKey: IHESIDBSDQSQLP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 18947 nM (pChEMBL 4.71999979019165)
Descriptors: MW 402.32, ALogP 5.03, HBA 3, HBD 2, PSA 41.49, QED 0.58
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(Cc4cccs4)c3n2)c1
InChIKey: FNGWNQKKGATCCS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.42, ALogP 3.05, HBA 8, HBD 1, PSA 81.93, QED 0.59
Compound (SMILES): N#CC1=C(N)S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccncc1
InChIKey: NZRVOCOZYBMNOA-FWWNRUKASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.5, ALogP 3.76, HBA 5, HBD 1, PSA 79.77, QED 0.88
Compound (SMILES): Oc1nc2c(cc1CNCCN1CCOCC1)c(-c1cccc(F)c1)nn2-c1ccccc1
InChIKey: HBOPXPCOGLJDNK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.51, ALogP 3.35, HBA 7, HBD 2, PSA 75.44, QED 0.42
Compound (SMILES): Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCCC2
InChIKey: SZZQJIZRFDUFPG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.43, ALogP 1.13, HBA 5, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCOc1ccc(/C=C/c2nc(C#N)c(NCCCN(C)C)o2)cc1
InChIKey: SSUIZLWEFVWTGI-DHZHZOJOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 3.48, HBA 6, HBD 1, PSA 74.32, QED 0.7
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cc(Cl)cc(Cl)c1
InChIKey: SVQGMDHDHYNVLM-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 479.41, ALogP 5.61, HBA 7, HBD 1, PSA 72.95, QED 0.33
Compound (SMILES): CC1CCN(C(=S)c2ccccc2O)CC1
InChIKey: MYTNDQBMUZXFAA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 235.35, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Nc3ccc(F)cc3)n2)c1
InChIKey: ITASSEXAPRJURO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 419.87, ALogP 3.8, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): COCCNC(=O)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1
InChIKey: KTVAKSMVFJXZGO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 432.91, ALogP 5.07, HBA 5, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): COc1ccc2[nH]c3c(N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)ncnc3c2c1
InChIKey: XDFDTAXBSMFMOU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.44, ALogP 4.63, HBA 5, HBD 2, PSA 74.27, QED 0.48
Compound (SMILES): O=C(COC(=O)c1ccccc1NCc1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: GHKMYUZJPSACAM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.38, ALogP 3.42, HBA 7, HBD 2, PSA 99.03, QED 0.59
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2ccccn2)o1
InChIKey: QGEMQFGIZFACQF-BQYQJAHWSA-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 242.28, ALogP 2.31, HBA 3, HBD 1, PSA 55.13, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)CC2SC3=NCCCN3C2=O)c(C)c1
InChIKey: YCBMVHAEPCYPLC-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 317.41, ALogP 2.34, HBA 4, HBD 1, PSA 61.77, QED 0.93
Compound (SMILES): S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1
InChIKey: FXOLHGDGFCUGFO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.8, ALogP 3.61, HBA 3, HBD 0, PSA 25.61, QED 0.79
Compound (SMILES): CC(=O)c1ccc(Sc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: PDGFQSQBTILYNQ-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7816 nM (pChEMBL 5.110000133514404)
Descriptors: MW 341.35, ALogP 2.92, HBA 8, HBD 0, PSA 103.81, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12
InChIKey: ULNZVSBWMWLJBK-BQJUDKOJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.53, ALogP 3.95, HBA 4, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): O=C(c1ccc(Br)o1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: LBKVWLLUUVVCQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.25, ALogP 4.88, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): C#CCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIKey: JJXASGQKZXERBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.8, ALogP 4.33, HBA 5, HBD 0, PSA 38.92, QED 0.53
Compound (SMILES): COC(=O)c1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)o1
InChIKey: DYVSHYXENTWYCL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.32, ALogP 3.37, HBA 6, HBD 0, PSA 78.88, QED 0.54
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: LPEVUOCRHJVJLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 498.98, ALogP 3.93, HBA 8, HBD 0, PSA 84.97, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NCCc1ccccc1
InChIKey: JOVWKOHVYHAYJP-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.39, ALogP 2.27, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): O=C(c1ccco1)N1CCC[C@@]2(CCN(c3ccccn3)C2)C1
InChIKey: VBRVUUDRFWQLLF-SFHVURJKSA-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 311.38, ALogP 2.81, HBA 4, HBD 0, PSA 49.58, QED 0.86
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: NMYZWOBMMAIJOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.98, ALogP 3.81, HBA 7, HBD 1, PSA 91.32, QED 0.46
Compound (SMILES): CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12
InChIKey: BXPZTXRUOVIUGB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 461.56, ALogP 4.43, HBA 7, HBD 1, PSA 78.51, QED 0.37
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: GGYVYFJFBLRNAW-CQSZACIVSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 369.4, ALogP 2.24, HBA 7, HBD 0, PSA 73.14, QED 0.7
Compound (SMILES): O=c1oc2ccccc2c2oc3cc(O)c(O)cc3c12
InChIKey: RPTGHFLVJUHWET-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 268.22, ALogP 3.1, HBA 5, HBD 2, PSA 83.81, QED 0.38
Compound (SMILES): C=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O
InChIKey: POCJUFFRQYOWGM-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 = 1498.9 nM (pChEMBL 5.820000171661377)
Descriptors: MW 304.4, ALogP 3.88, HBA 5, HBD 1, PSA 50.93, QED 0.59
Compound (SMILES): O=C(Nc1ccc(NC(=O)C2CC2)cn1)c1ccccc1Cl
InChIKey: JVDXEZUEYIQVDS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.76, ALogP 3.34, HBA 3, HBD 2, PSA 71.09, QED 0.91
Compound (SMILES): Nc1ccccc1C(=O)/C=C\c1ccc2c(c1)OCO2
InChIKey: OXADWIWBQNXZSM-ALCCZGGFSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.28, ALogP 2.89, HBA 4, HBD 1, PSA 61.55, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: FTUGVGZFGRNLFM-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 347.49, ALogP 4.96, HBA 2, HBD 3, PSA 36.09, QED 0.55
Compound (SMILES): CCOc1ccc(CN(C(=O)c2oc3ccccc3c2C)C2CCS(=O)(=O)C2)cc1
InChIKey: RVGBOECHBJOOCJ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.52, ALogP 3.97, HBA 5, HBD 0, PSA 76.82, QED 0.59
Compound (SMILES): CCCc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: SWKUQMFTWFTAQQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 361.42, ALogP 1.95, HBA 5, HBD 3, PSA 92.6, QED 0.54
Compound (SMILES): CCCn1c(/C=C/c2ccccc2)nc2ccccc21
InChIKey: YUKCGXNMEJUUPI-OUKQBFOZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.36, ALogP 4.62, HBA 2, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)N(Cc1cc2cc3c(cc2nc1O)OCCO3)CC1CCCO1
InChIKey: SHWWEGNJMKPDCY-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 441.53, ALogP 3.73, HBA 6, HBD 2, PSA 93.15, QED 0.73
Compound (SMILES): COc1ccc(-n2c(C)cc(C(=O)COC(=O)Cn3cnc4ccccc43)c2C)cc1
InChIKey: DMMIKXQNMAPFBA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.47, ALogP 3.88, HBA 7, HBD 0, PSA 75.35, QED 0.34
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCC#N)c2n1
InChIKey: HUUHVCNDLTUQJI-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.42, ALogP 2.69, HBA 8, HBD 1, PSA 101.42, QED 0.58
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)CCS2
InChIKey: DOMYRWFGLHVXKS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.5, ALogP 3.23, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)nc1-c1ccccc1
InChIKey: WZFYTSXHTCQNFK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.56, ALogP 5.64, HBA 7, HBD 1, PSA 90.11, QED 0.31
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(F)cc4)CC3)c(O)nc2c1
InChIKey: MMGHFCNQTWSCEP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.58, ALogP 4.4, HBA 8, HBD 1, PSA 83.2, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: FZFFTCXHYOEUBD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 3.06, HBA 6, HBD 0, PSA 76.78, QED 0.63
Compound (SMILES): CCCCNc1nc2ccccc2[nH]1
InChIKey: OKKUCNXCFWODOE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN4
Assay: Inhibition of human TRPC4
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 189.26, ALogP 2.77, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)c(C#N)c(SC)n2)cc1
InChIKey: UUQRLZXBELSHGP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.45, ALogP 5.03, HBA 5, HBD 0, PSA 55.14, QED 0.6
Compound (SMILES): CN1CC2=Cc3ccccc3OC23Oc2ccccc2C=C3C1
InChIKey: AEYQPEUDXAQAFL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.36, ALogP 3.58, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): COc1ccc(CCN2C(S)=NC3CC2(C)Oc2ccc([N+](=O)[O-])cc23)cc1OC
InChIKey: TXMIREQOUMZOEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.5, ALogP 4, HBA 7, HBD 1, PSA 86.43, QED 0.42
Compound (SMILES): Nc1nc(CSc2ncn(-c3ccccc3)n2)cs1
InChIKey: ZGAIDNXUKOFYBJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.39, ALogP 2.6, HBA 7, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCCOc1ccccc1NC(=O)/C=C/C(N)=O
InChIKey: ATRRQBZUOKATSJ-BQYQJAHWSA-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 248.28, ALogP 1.46, HBA 3, HBD 2, PSA 81.42, QED 0.75
Compound (SMILES): Brc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: PGBIOSQIULJKPX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.17, ALogP 3.21, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1nc2ccccc2o1
InChIKey: IRGFWIKXPSFKJO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.39, ALogP 3.61, HBA 5, HBD 0, PSA 63.41, QED 0.4
Compound (SMILES): O=C(Oc1cc(=O)n2ccccc2n1)c1ccccc1
InChIKey: PEBIBWVFVFOZCA-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  1687.59 nM (pChEMBL 5.7729997634887695)
Descriptors: MW 266.26, ALogP 1.91, HBA 5, HBD 0, PSA 60.67, QED 0.66
Compound (SMILES): COc1cccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)c1OC
InChIKey: UJXSFYFASSWSEQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 538.03, ALogP 5.39, HBA 7, HBD 1, PSA 101.32, QED 0.35
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccc(Cl)cc1
InChIKey: OMVBRPANJTYVJZ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 387.89, ALogP 3.6, HBA 5, HBD 1, PSA 50.26, QED 0.7
Compound (SMILES): CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2
InChIKey: KWLXUCWSOPMBFC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.49, ALogP 4.57, HBA 6, HBD 0, PSA 79.78, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(N)NC1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIKey: BWYRPRZTCGCYPG-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 = 42517 nM (pChEMBL 4.369999885559082)
Descriptors: MW 491.98, ALogP 4.86, HBA 7, HBD 2, PSA 95.17, QED 0.44
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCC1CCCO1
InChIKey: FNSCVHFAASWCPL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.44, ALogP 2.32, HBA 7, HBD 1, PSA 81.41, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)NC2(O)C(=O)c3ccccc3C2=O)cc1C
InChIKey: TVSOMCJVQKDEQZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP 1.8, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccc(C2SCC(=O)N2Cc2ccccc2)cc1
InChIKey: NWWFZLKJMMYAGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1490.48 nM (pChEMBL 5.829999923706055)
Descriptors: MW 462.64, ALogP 5.12, HBA 4, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3cccs3)nc3cnc(Oc4ccccc4)nc32)cc1
InChIKey: WLQYOMBVJMDICA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.47, ALogP 4.71, HBA 8, HBD 0, PSA 79.13, QED 0.4
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(NC(=O)c3ccccn3)cc2)no1
InChIKey: PKPKZYMGBAIOIW-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.3, ALogP 5.83, HBA 6, HBD 1, PSA 90.14, QED 0.39
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(CNc3ccc(C)cc3)n2CC)c1
InChIKey: CBPOCTCIOXDJFV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 98.14, QED 0.35
Compound (SMILES): CN(C)/C=C1\SC(=S)N(c2ccc(Br)cc2)C1=O
InChIKey: BIYUTJFEUGPKRP-YFHOEESVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 17227 nM (pChEMBL 4.760000228881836)
Descriptors: MW 343.27, ALogP 3.22, HBA 4, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c1c(c3ccccc32)OCN(Cc2ccccn2)C1
InChIKey: SNLQLLZURSXVPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.45, ALogP 4.82, HBA 6, HBD 0, PSA 64.8, QED 0.46
Compound (SMILES): CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
InChIKey: IFWNFAINJCODLT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 4.68, HBA 5, HBD 1, PSA 83.6, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccs1)N(Cc1cccs1)C(=O)c1ccco1
InChIKey: CHCBLPOWQIZKFW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 428.58, ALogP 5.24, HBA 5, HBD 1, PSA 62.55, QED 0.56
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)cc1
InChIKey: SAGWJOHJTFYXJF-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.43, ALogP 3.83, HBA 6, HBD 1, PSA 86.07, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1cc(-c2cc(Cl)ccc2O)n[nH]1
InChIKey: YBUYLNJZNUDBCW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.72, ALogP 4.01, HBA 4, HBD 2, PSA 92.05, QED 0.56
Compound (SMILES): CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: MPTKPCRRQZIYSZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.38, ALogP 3.25, HBA 4, HBD 1, PSA 33.09, QED 0.8