lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)c(C#N)cc2c1
InChIKey: CNBAJBPAHDSOHL-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 403.42, ALogP 4.67, HBA 8, HBD 0, PSA 118.74, QED 0.27
Compound (SMILES): CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1
InChIKey: RMYXDHJUWXSPPI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.43, ALogP 5, HBA 7, HBD 0, PSA 88.11, QED 0.32
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCc3ccccn3)cc12
InChIKey: YRVPHFPSEFDDMW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 3.61, HBA 4, HBD 1, PSA 68.02, QED 0.63
Compound (SMILES): C/C=C\C=C\C(=O)N1CC2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O
InChIKey: HDEZDYWBJBSWFK-WNBZHJPXSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.51, ALogP 2.67, HBA 5, HBD 2, PSA 114.09, QED 0.53
Compound (SMILES): Br.CC(C)CC1CC(=O)OC1(C)C(=O)CSc1nc2ccccc2s1
InChIKey: NEEBGMCMBRBYND-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.5, ALogP 4.33, HBA 6, HBD 0, PSA 56.26, QED 0.56
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIKey: GDROQXFQSXNBIS-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 386.43, ALogP 2.36, HBA 6, HBD 1, PSA 86.63, QED 0.74
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NC3CCCCCCC3)ccc21
InChIKey: BDXXEXIIGNZBOP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.43, ALogP 2.52, HBA 5, HBD 1, PSA 81.31, QED 0.93
Compound (SMILES): Cc1cc(C)nc(S/C=C/C(=O)c2ccccc2F)n1
InChIKey: OGBFBWFKVLKSIE-BQYQJAHWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.35, ALogP 3.72, HBA 4, HBD 0, PSA 42.85, QED 0.37
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: XCROIRTZLZMRII-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.87, ALogP 4.34, HBA 5, HBD 2, PSA 98.22, QED 0.66
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccco3)c2ncn1CCCO
InChIKey: VDGZCTYOSDPULF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.5, ALogP 4.67, HBA 6, HBD 2, PSA 79.97, QED 0.4
Compound (SMILES): COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: ISJYOGGNJNMEMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.38, ALogP 2.1, HBA 5, HBD 1, PSA 78.95, QED 0.8
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)c(C)n1Cc1cccs1
InChIKey: ZWXCFCHKKPQMEA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.87, ALogP 5.12, HBA 3, HBD 1, PSA 34.03, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C(C)N(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1
InChIKey: HLUVIKAIEKRHKU-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 474.58, ALogP 3.44, HBA 6, HBD 0, PSA 93.22, QED 0.54
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)c(O)nc1C
InChIKey: HUGCBUVROHRBKU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 2.33, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1NC(=O)c1cccs1
InChIKey: CTZROLIJCRVSTP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69495 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 449.54, ALogP 6.65, HBA 5, HBD 1, PSA 70.96, QED 0.32
Compound (SMILES): Cc1nnc(SCc2cccc(CSc3nnc(C)s3)c2)s1
InChIKey: LNSQULCBESGQSB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.56, ALogP 4.59, HBA 8, HBD 0, PSA 51.56, QED 0.59
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: HGRVUAVSKLBNIF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 313.18, ALogP 4.03, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(C2CCCCC2)=N3)cc1
InChIKey: ZQBLWFXLAVMIDB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.41, ALogP 4.37, HBA 5, HBD 2, PSA 79.25, QED 0.64
Compound (SMILES): COc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NCc3ccco3)n2)c1
InChIKey: UHBLKYYIRALZHO-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.34, ALogP 2.92, HBA 9, HBD 3, PSA 141.37, QED 0.43
Compound (SMILES): Cc1ccnc2nc(C(=O)Nc3nc(-c4ccccn4)cs3)nn12
InChIKey: JHCFYDPBUYIETB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.37, ALogP 2.2, HBA 8, HBD 1, PSA 97.96, QED 0.62
Compound (SMILES): COc1ccc(COc2ccsc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HURUJIPEGVVHKP-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.31, ALogP 5.89, HBA 4, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: WTDUYDWTJAAWJO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 66311.6 nM (pChEMBL 4.179999828338623)
Descriptors: MW 349.18, ALogP 3.72, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): Cc1cc(NC(=O)CCl)on1
InChIKey: XXWIBXGRFWHVCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.59, ALogP 1.16, HBA 3, HBD 1, PSA 55.13, QED 0.68
Compound (SMILES): CC(C)C1C(C#N)=C(N)Oc2[nH]nc(-c3cccs3)c21
InChIKey: GJFGRZFOMWBYNH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 286.36, ALogP 2.96, HBA 5, HBD 2, PSA 87.72, QED 0.89
Compound (SMILES): COc1cc2nc(NCCCN3CCN(C)CC3)n3nc(-c4ccccc4)nc3c2cc1OC
InChIKey: YWIIUUPOHMNMPC-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 6248 nM (pChEMBL 5.199999809265137)
Descriptors: MW 461.57, ALogP 3.01, HBA 9, HBD 1, PSA 80.05, QED 0.4
Compound (SMILES): O=C(C1CC1)N(Cc1ccco1)c1nc(-c2ccccc2)cs1
InChIKey: MBVNWAQSEUKDLU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.4, ALogP 4.35, HBA 4, HBD 0, PSA 46.34, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=S)[nH]c3ccccc3c2=O)cc1
InChIKey: RRKOCVFNZHNPKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 361.45, ALogP 1.95, HBA 5, HBD 2, PSA 97.95, QED 0.69
Compound (SMILES): CCC(CO)Nc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: WFGJPSRVWGNXNX-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 317.78, ALogP 2.65, HBA 6, HBD 2, PSA 75.86, QED 0.76
Compound (SMILES): COc1ccc(C(O)P(=O)(OC(C)C)OC(C)C)cc1OC
InChIKey: JFUAQVYYTPUOBL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.33, ALogP 3.74, HBA 6, HBD 1, PSA 74.22, QED 0.73
Compound (SMILES): Cc1ccc2sc(-c3ccc(NC(=O)CCN4C(=O)c5ccccc5C4=O)cc3)nc2c1
InChIKey: SCTQYUMOFGQOGK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.51, ALogP 4.9, HBA 5, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1.Cl
InChIKey: UWPDYPCDUNXXOU-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 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.8, ALogP 4.59, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CN1CCc1ccccn1
InChIKey: DIWGMDFOFPWMEA-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 = 792.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 506.58, ALogP 3.81, HBA 9, HBD 0, PSA 102.87, QED 0.37
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1F)c1cnccn1
InChIKey: SHYSKKCFOIQYQU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.25, ALogP 1.97, HBA 4, HBD 1, PSA 58.12, QED 0.88
Compound (SMILES): O=C(c1cc(-c2cccs2)nc2ccccc12)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIKey: LWKMRSNOWSTJTD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481.57, ALogP 4.25, HBA 5, HBD 0, PSA 70.58, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)n(-c2ccccn2)n1
InChIKey: DPZSSMOOVOJYHR-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.54, ALogP 3.31, HBA 6, HBD 1, PSA 97.19, QED 0.66
Compound (SMILES): C[C@@H](COc1ccc(/C=C\c2ccccc2)cc1)[N+](C)(C)C
InChIKey: FFFWNLITWYXBHY-MQNTZWLQSA-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 296.43, ALogP 4.33, HBA 1, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): COc1ccccc1C1NC=C([N+](=O)[O-])C=C1[N+](=O)[O-]
InChIKey: IWVATIKGCSLQFQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.24, ALogP 1.62, HBA 6, HBD 1, PSA 107.54, QED 0.66
Compound (SMILES): COc1cccc2sc(N3CCN(c4nc5ccccc5s4)CC3)nc12
InChIKey: RPIKGMMXQXBQBM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.51, ALogP 4.24, HBA 7, HBD 0, PSA 41.49, QED 0.53
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: HGJLHHKDLAESDK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.5, ALogP 5.06, HBA 1, HBD 3, PSA 40.18, QED 0.35
Compound (SMILES): CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIKey: HQCBCYUEDZNVBO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.49, ALogP 5.6, HBA 1, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): Cc1c(NC(=O)COC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)nc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: BJGFIRBOTFDVSU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 568.63, ALogP 6.16, HBA 7, HBD 1, PSA 95.22, QED 0.23
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)NCCc1ccccc1.O=C(O)C(=O)O
InChIKey: PPHGOPFMXMBESH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 391.31, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1
InChIKey: OPQKYCJNTVJFGG-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 347.44, ALogP 2.04, HBA 4, HBD 1, PSA 79.37, QED 0.83
Compound (SMILES): O=C(O)CCCn1cc(NC(=O)c2cc(F)c(F)cc2Cl)cn1
InChIKey: TYBYTSGQECJOHH-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.72, ALogP 2.93, HBA 4, HBD 2, PSA 84.22, QED 0.79
Compound (SMILES): CCc1ccccc1OCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: JLQJYWCGRRQPIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.35, ALogP 3.04, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Cn2c(N)nc3ccccc32)cc1
InChIKey: JBKFSGHVUVRVBG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 281.32, ALogP 2.51, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)CC1.O=C(O)C(=O)O
InChIKey: OPZBHVYTXFOZKQ-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 399.56, ALogP 3.67, HBA 4, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cnn(Cc3ccc(F)cc3)c2)c1
InChIKey: OPBGENHAJDEULH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.37, ALogP 3.92, HBA 4, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): Cc1cccc(-n2ncc3c(NCCCN4CCCC4=O)ncnc32)c1
InChIKey: GERWPKCJMSBGJM-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 350.43, ALogP 2.55, HBA 6, HBD 1, PSA 75.94, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2CCc1ccccc1
InChIKey: USIXZOLLUCSZLX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 322.41, ALogP 3.6, HBA 4, HBD 1, PSA 76.11, QED 0.92
Compound (SMILES): Cc1cc(C(=O)C(C)Sc2cccc[n+]2[O-])c(C)n1-c1ccc(Cl)cc1
InChIKey: VHWPNWBMMFUPHG-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 386.9, ALogP 4.74, HBA 4, HBD 0, PSA 48.94, QED 0.28
Compound (SMILES): Cc1cccn2cc(-c3ccc(F)cc3)nc12
InChIKey: UDBRHPCMIXCPEW-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 226.25, ALogP 3.45, HBA 2, HBD 0, PSA 17.3, QED 0.62
Compound (SMILES): Oc1ccc(Cl)cc1C1=NNC(c2cccs2)C1
InChIKey: AHIZOMCHRPASHW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.76, ALogP 3.55, HBA 4, HBD 2, PSA 44.62, QED 0.88
Compound (SMILES): COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: HUQSCHCMTTYOIN-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 382.44, ALogP 4.34, HBA 5, HBD 2, PSA 80.57, QED 0.69
Compound (SMILES): N#C/C(=C(/O)c1ccc(Cl)c([N+](=O)[O-])c1)c1nc2ccccc2[nH]1
InChIKey: MDHFVZWARGLKRX-GDNBJRDFSA-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 340.73, ALogP 4.07, HBA 5, HBD 2, PSA 115.84, QED 0.32
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N=C1NCCc1ccc(O)cc1
InChIKey: LQCYIDMRLLJZSQ-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 303.36, ALogP 1.98, HBA 4, HBD 3, PSA 90.79, QED 0.78
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1
InChIKey: JUJDGIXVODYHMM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 448.55, ALogP 3.72, HBA 8, HBD 0, PSA 69.48, QED 0.48
Compound (SMILES): O=C1CC(N2CCCCC2)C(=O)N1c1ccccc1
InChIKey: AOYLGAWEXWQMBZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.32, ALogP 1.8, HBA 3, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1Cc1ccco1
InChIKey: WDMJXGQJRZEAAS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.99, ALogP 5.2, HBA 8, HBD 1, PSA 91.41, QED 0.3
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ccccc3)cc2)sc2nc3n(c(=O)c12)CCC3
InChIKey: WOQWZOVLUYFODG-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 417.49, ALogP 4.76, HBA 6, HBD 1, PSA 73.22, QED 0.52
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(F)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: JTXAJEKAJALIJE-FYYLOGMGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 463.9, ALogP 4.83, HBA 5, HBD 0, PSA 62.21, QED 0.56
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2
InChIKey: PIPAJLPNWZMYQA-WFVVYAPDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 304.41, ALogP 2.08, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: KVDHVTQKKLVMJD-PBWFPOADSA-O
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.39, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.68
Compound (SMILES): Cc1c(C(=O)NCC2COc3ccccc3O2)oc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc12
InChIKey: ZTOQBZKRTGMFIF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  5640 nM (pChEMBL 5.249000072479248)
Descriptors: MW 498.6, ALogP 4.26, HBA 6, HBD 1, PSA 98.08, QED 0.55
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: ADVNIXIJJUZLHD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 410.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 494.6, ALogP 3.64, HBA 8, HBD 0, PSA 84.86, QED 0.43
Compound (SMILES): CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1
InChIKey: VOVIALXJUBGFJZ-FVXRFPEOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.54, ALogP 2.72, HBA 6, HBD 2, PSA 93.06, QED 0.71
Compound (SMILES): CC(n1cc(C[C@H](N)C(=O)O)c2ccccc21)n1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIKey: DETVQFQGSVEQBH-PMACEKPBSA-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 434.5, ALogP 2.57, HBA 6, HBD 4, PSA 136.5, QED 0.34
Compound (SMILES): CC(C)OC(=O)c1cc2c(OC[C@@H](O)CNC(C)(C)C)cccc2[nH]1
InChIKey: SJYFDORQYYEJLB-ZDUSSCGKSA-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 348.44, ALogP 2.86, HBA 5, HBD 3, PSA 83.58, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3cc(OC)c(OC)cc23)cc1
InChIKey: KJMFPBXBHSOHKG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 5.54, HBA 7, HBD 1, PSA 86.75, QED 0.36
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccoc3)nc3ccccc23)c1
InChIKey: JVHUVQVECYYYSO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 4.81, HBA 4, HBD 1, PSA 50.95, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1
InChIKey: YEAMNRZELPBGOV-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.37, ALogP 2.67, HBA 5, HBD 2, PSA 88.77, QED 0.69
Compound (SMILES): CN(C)Cc1ccccc1-c1nccc(N(C)C)n1
InChIKey: JLLCLFPJMLIDQM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.35, ALogP 2.27, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: UMJUNUMSJDTYTM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.4, ALogP 3.34, HBA 5, HBD 2, PSA 102.24, QED 0.35
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1
InChIKey: OQGZIIXWZVNAQA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 419.95, ALogP 4.21, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(C)CN1CCC(=O)N(CCSc2ccccc2)CC1
InChIKey: BDFDRELGDIRLOT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 306.48, ALogP 2.97, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIKey: HCYVKCJYEJLRBL-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 403.85, ALogP 3.44, HBA 6, HBD 1, PSA 94.2, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1
InChIKey: XEUHZOUOUOKIRY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 500.51, ALogP 3.99, HBA 7, HBD 3, PSA 146.62, QED 0.36
Compound (SMILES): CCC(CC)C(=O)Nc1c(C(=O)N2CCN(c3ccccc3F)CC2)oc2ccccc12
InChIKey: PIJDWNSPXFRERR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.52, ALogP 4.91, HBA 4, HBD 1, PSA 65.79, QED 0.6
Compound (SMILES): COc1cccc([C@H]2Oc3ccc(OC)cc3/C(=N\O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]2O)c1
InChIKey: AJQYLTPCKXXOGQ-AYRAGVBKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 645.61, ALogP 2, HBA 15, HBD 1, PSA 183.94, QED 0.22
Compound (SMILES): CCCCCn1c(NCc2ccccc2OC)nc2ccccc21
InChIKey: IBPSAZIRVZJYLH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 323.44, ALogP 4.85, HBA 4, HBD 1, PSA 39.08, QED 0.6
Compound (SMILES): CCc1ccc(C2=CC(c3c(F)cccc3Cl)n3c(nc4ccccc43)N2)cc1
InChIKey: OUZHDVSWCTVUDX-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 403.89, ALogP 6.45, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCc4cnc(C)cn4)c3c2)c1
InChIKey: HWQKXWWKSLBGGN-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.42, ALogP 4.02, HBA 6, HBD 1, PSA 72.82, QED 0.58
Compound (SMILES): O=C(N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@@H]12)OCc1ccccc1
InChIKey: ZSUDQOOAUIJSQP-MLZMWGOWSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 535.55, ALogP 1.95, HBA 9, HBD 3, PSA 146.99, QED 0.39
Compound (SMILES): Cc1coc2c(C)c3oc(=O)c(CCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc4ccccc4)C(=O)O)c(C)c3cc12
InChIKey: GWJPZODEJKTZCR-MBSDFSHPSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3605 nM (pChEMBL 5.440000057220459)
Descriptors: MW 518.57, ALogP 3.71, HBA 6, HBD 3, PSA 138.85, QED 0.29
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]21C
InChIKey: BOBLHFUVNSFZPJ-UVUAMPLCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 494.53, ALogP 2.99, HBA 7, HBD 1, PSA 106.97, QED 0.6
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(NCc3cccnc3)ncn2)cc1
InChIKey: ZHFMFRZJDXHRCF-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-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.4, ALogP 2.85, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): COc1ccccc1Nc1sc(C(=O)c2ccc(F)cc2)c(N)c1S(=O)(=O)c1ccc(C)cc1
InChIKey: KLERVSJEPAGLAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 496.59, ALogP 5.59, HBA 7, HBD 2, PSA 98.49, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
InChIKey: QEVHRUUCFGRFIF-ZVZYUEBCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 608.69, ALogP 4.17, HBA 10, HBD 1, PSA 117.78, QED 0.37
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(Nc3cccc(OC)c3)nc21
InChIKey: OSSFIZQHIXDDLH-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 341.37, ALogP 1.89, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): CC(C)[C@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-KPMYCWPZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(CCc3ccccc3)c2n1
InChIKey: QPLPFSZWBJAVGW-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.47, ALogP 3.6, HBA 7, HBD 0, PSA 74.83, QED 0.44