lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2N=C(c3ccc(Cl)cc3)CC2c2ccco2)sc1C(=O)N(C)C
InChIKey: JQQLWAPXCBNJBI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.92, ALogP 4.76, HBA 6, HBD 0, PSA 61.94, QED 0.62
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])c(Sc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1
InChIKey: ZANXKUYWOKRINS-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.31, ALogP 3.23, HBA 7, HBD 2, PSA 152.26, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1
InChIKey: XOBODSXIUJMSFJ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 307.44, ALogP 3.54, HBA 5, HBD 1, PSA 54.88, QED 0.94
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C3CCCN3C=C2C1=O
InChIKey: XJUOUNHICMQCLR-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 345.35, ALogP 1.2, HBA 7, HBD 0, PSA 89.98, QED 0.56
Compound (SMILES): CC1=C(OC(=O)c2ccccc2)C(C)(C)C(c2ccc(Br)cc2)OC1=O
InChIKey: CTGVFOIXEATLQC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.28, ALogP 5.2, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)cc1
InChIKey: OEKVGCSOGJLZRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 415.56, ALogP 3.48, HBA 3, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): CC1(C)C=Cc2c(ccc3c2OC[C@H](c2ccc(O)cc2O)C3)O1
InChIKey: LBQIJVLKGVZRIW-CYBMUJFWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54696 nM (pChEMBL 4.26200008392334)
Descriptors: MW 324.38, ALogP 4, HBA 4, HBD 2, PSA 58.92, QED 0.83
Compound (SMILES): CCc1ccc(CCC(=O)Nc2ccccc2C(=O)O)o1
InChIKey: LJTIRSDXRVMVIS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.32, ALogP 3.11, HBA 3, HBD 2, PSA 79.54, QED 0.86
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1oc(C(F)(F)F)c2C(=O)c1ccccc1
InChIKey: ULQVKUHBMBQQPE-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9610 nM (pChEMBL 5.017000198364258)
Descriptors: MW 370.28, ALogP 4.3, HBA 4, HBD 0, PSA 64.35, QED 0.49
Compound (SMILES): COc1ccc2c(c1)[n+]([O-])c(C(C)=O)c(C)[n+]2[O-]
InChIKey: YVMROIPMRPBCTR-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 248.24, ALogP 0.63, HBA 4, HBD 0, PSA 80.18, QED 0.44
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: GVWJIKJZLUZKNA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 313.36, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O
InChIKey: HLUCICHZHWJHLL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of recombinant SARS-COV2 His-tagged S-RBD binding to recombinant human ACE2 expressed in HEK293T cells incubated for 0.5 hrs by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.27, ALogP 1.33, HBA 6, HBD 4, PSA 107.22, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(N3CCCC3)cc2)cc1
InChIKey: RMMDQOQXWCCGDH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3443.9 nM (pChEMBL 5.460000038146973)
Descriptors: MW 296.37, ALogP 3.55, HBA 3, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CCOC(=O)c1cnc(SCC(C)C)nc1N
InChIKey: OGPBBORBKNIOQW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.34, ALogP 1.98, HBA 6, HBD 1, PSA 78.1, QED 0.49
Compound (SMILES): COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(Cl)cc3)nc1-2
InChIKey: OKEIEIXYDQDGRA-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 370.86, ALogP 4.82, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(N3CCOCC3)nc2c1.O=C(O)C(=O)O
InChIKey: DYMRRLYWVKGWGO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.39, ALogP 3.75, HBA 4, HBD 0, PSA 34.59, QED 0.74
Compound (SMILES): CNC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1
InChIKey: HTWRSYNFSQEHHC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.22, ALogP 5.07, HBA 3, HBD 2, PSA 67.16, QED 0.68
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1
InChIKey: OZAAGRUXJFRJMM-HSJPTMTJSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.47, ALogP 2.12, HBA 5, HBD 2, PSA 114.09, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(NC(=O)c2ccco2)cc1
InChIKey: RQMBYUZOUWZKTB-ONNFQVAWSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 411.8, ALogP 4.75, HBA 5, HBD 2, PSA 114.48, QED 0.34
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1nnc(-c2ccccc2)s1
InChIKey: OYTGKITUVKKMLT-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 43090 nM (pChEMBL 4.369999885559082)
Descriptors: MW 318.39, ALogP 2.05, HBA 7, HBD 2, PSA 96.45, QED 0.7
Compound (SMILES): O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1
InChIKey: OOSYXMPLIGBCDA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 777.21, ALogP 14.14, HBA 4, HBD 2, PSA 92.34, QED 0.08
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)(=O)c2cccc(C(F)(F)F)c2)o1
InChIKey: ITOXZQLBJNUJGS-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 467.42, ALogP 3.93, HBA 6, HBD 1, PSA 94.84, QED 0.59
Compound (SMILES): Cc1cc2ncn(-c3ncnc4sc5c(c34)CCC5)c2cc1C
InChIKey: VTJROCMLIUUOGB-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.42, ALogP 4.14, HBA 5, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(CC1c2ccccc2Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIKey: USMJFZYNIFTLDL-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 385.47, ALogP 4.06, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): CCOc1ccccc1C(=O)NCc1ccco1
InChIKey: QRNSYTDBDNZDGG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.28, ALogP 2.61, HBA 3, HBD 1, PSA 51.47, QED 0.88
Compound (SMILES): CCCn1c(N)c(C(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(C)c1=O
InChIKey: WCNYDEMIOZYXBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.48, ALogP 1.49, HBA 10, HBD 1, PSA 126.01, QED 0.43
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(C)c(F)c1
InChIKey: MBQWXEXZTTYITC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.32, ALogP 2.91, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1
InChIKey: CNMBEYAZXFHTTF-DEDYPNTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.58, ALogP 4.53, HBA 7, HBD 1, PSA 84.66, QED 0.39
Compound (SMILES): O=Nc1c2cc(-c3ccccc3)n[nH]c-2c2ccccc12
InChIKey: KWMXSNOLTWCVNH-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.3, ALogP 4.73, HBA 3, HBD 1, PSA 58.11, QED 0.54
Compound (SMILES): Cc1nn(C(=O)c2ccco2)c(C)c1Sc1ccccc1
InChIKey: KGEAJPRQZWFCDT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.37, ALogP 3.93, HBA 5, HBD 0, PSA 48.03, QED 0.73
Compound (SMILES): Oc1cc(-c2ccncc2)cc2cccnc12
InChIKey: MWHLEZSFILYZPP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc(COC(=O)c2[nH]nc3ccccc23)cc1F
InChIKey: JGAGCSGFWHGMQC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.29, ALogP 3.07, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): Cc1ccc(N(CC(=O)NCc2ccco2)S(=O)(=O)c2ccccc2)cc1
InChIKey: LLYQOUNREMETEB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.46, ALogP 3.1, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIKey: ZFTSTAQQDQVYJZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 2.31, HBA 4, HBD 0, PSA 60.23, QED 0.86
Compound (SMILES): C[C@@H](C(=O)NCc1ccc(C(F)(F)F)nc1)[C@H]1C[C@]1(C)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIKey: XPKIQRHNRNFRHP-OXGXJUPYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 525.57, ALogP 6.05, HBA 4, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): Cc1cc(C(=O)CSc2nncs2)c(C)n1Cc1ccco1
InChIKey: OLJZTSOZSSBTDX-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 333.44, ALogP 3.57, HBA 7, HBD 0, PSA 60.92, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: MGNYKGQOHCNHDT-IBGZPJMESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 448.52, ALogP 3.02, HBA 5, HBD 3, PSA 113.18, QED 0.46
Compound (SMILES): Cc1nn(C)c(C(=O)NN=C(S)Nc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIKey: NSHMDJHUJARRMX-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 368.81, ALogP 2.33, HBA 6, HBD 3, PSA 114.45, QED 0.25
Compound (SMILES): Cc1cccc(-n2c(S)nnc2-c2csc(C)c2)c1
InChIKey: JMHUYNMZNZZQKF-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 287.41, ALogP 3.9, HBA 5, HBD 1, PSA 30.71, QED 0.72
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: DQASJNKQROFLIM-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.45, ALogP 4.68, HBA 5, HBD 0, PSA 47.26, QED 0.29
Compound (SMILES): O=C(COC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)NC1CCCc2ccccc21
InChIKey: LXSOKMDNOLWKOR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.49, ALogP 2.55, HBA 6, HBD 1, PSA 94.17, QED 0.7
Compound (SMILES): O=C(Cn1nnc(-c2ccc3c(c2)OCO3)n1)NCc1ccco1
InChIKey: JIIWCWFJGYMRQX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 2998.05 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.3, ALogP 0.98, HBA 8, HBD 1, PSA 104.3, QED 0.74
Compound (SMILES): Cc1ccc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIKey: XOQBXKBUTMRNQS-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 265.33, ALogP 1.37, HBA 3, HBD 0, PSA 61.08, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCc4ccccc4C3)c(C)o2)cc1
InChIKey: GMIOPOXHQZKISC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.52, ALogP 3.49, HBA 5, HBD 0, PSA 78.63, QED 0.57
Compound (SMILES): Cc1cnn(CCC(=O)NN=C(S)Nc2ccc(F)cc2)c1
InChIKey: QGXKYBUXKRITGC-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 321.38, ALogP 2.15, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(OC)c3ccccc23)cn1
InChIKey: GDHULLHXSQTKMH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): CCOC(=O)C1=C[C@@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@H]32
InChIKey: DDNCQMVWWZOMLN-RBBKRZOGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.46, ALogP 4.15, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): COc1ccc(C(=O)NC(=S)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1OC
InChIKey: NDVMGDHGFGTTQW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 447.52, ALogP 4.32, HBA 6, HBD 2, PSA 85.62, QED 0.43
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)nc3ccccc23)c(OC)c1
InChIKey: CJAGMPNGNGVYAW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.44, ALogP 5.12, HBA 6, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): Oc1nc2ccccc2n1CCCSCCCn1c(O)nc2ccccc21
InChIKey: OHWBFFZQCXSIBU-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 382.49, ALogP 4.01, HBA 7, HBD 2, PSA 76.1, QED 0.45
Compound (SMILES): c1cnc(N2CCCC3(CCNCC3)C2)nc1
InChIKey: KYLZAOANKNRGIM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 232.33, ALogP 1.45, HBA 4, HBD 1, PSA 41.05, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIKey: DWUZYTCVXGEMKX-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 409.45, ALogP 5.55, HBA 5, HBD 1, PSA 69.29, QED 0.41
Compound (SMILES): Clc1ccccc1COc1ccccc1-c1nnco1
InChIKey: BGIVYYLDGWOLLX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.72, ALogP 3.97, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): CCNc1nc(C23CC4CC(CC(C4)C2)C3)cs1.Cl
InChIKey: MZASUJXCQVMVRX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 262.42, ALogP 4.04, HBA 3, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): Clc1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIKey: XRMVNZGSGIZEDW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.14, ALogP 4.51, HBA 2, HBD 0, PSA 21.59, QED 0.75
Compound (SMILES): CCn1c([N+](=O)[O-])nc2c1c(=O)[nH]c(=O)n2C
InChIKey: ANPLWLSDQYEUGP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.19, ALogP -0.65, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1cccc(C)c1
InChIKey: UWSGFHNZNKXDSS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.95, ALogP 5.37, HBA 6, HBD 1, PSA 77.1, QED 0.46
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(C5CC5)o4)cc3)CC2)cc1
InChIKey: JFTVNSRCGWRGRJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.55, ALogP 3.93, HBA 6, HBD 0, PSA 83.72, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nnc4c(C)cc5cc(C)ccc5n34)CC2)cc1
InChIKey: HQJNSGQSINSTRC-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 461.59, ALogP 3.95, HBA 7, HBD 0, PSA 62.97, QED 0.42
Compound (SMILES): O=C(O)CSc1cccc2cccnc12
InChIKey: UDBABHVKOSPWKD-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 219.26, ALogP 2.41, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CCc1ccc(-n2c(SCc3ccccc3F)nc3[nH]ncc3c2=O)cc1
InChIKey: WWQAOYXMJYFHBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): Cc1ccc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3cc2c1
InChIKey: JMJJVRWXOLWQEO-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 283.24, ALogP 3.51, HBA 5, HBD 0, PSA 99.17, QED 0.41
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3ccc([N+](=O)[O-])o3)nc3ccccc3c2=O)c1
InChIKey: INVDZMLQVYHNCX-PKNBQFBNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.37, ALogP 4.37, HBA 6, HBD 0, PSA 91.17, QED 0.39
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(C)c3n2)cc1
InChIKey: BSAQLEXUXDOBFX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 378.36, ALogP 3.33, HBA 7, HBD 0, PSA 79.13, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc3c(cc12)OCCO3
InChIKey: STRLWEBIMKGIRV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 218.21, ALogP 1.87, HBA 4, HBD 0, PSA 48.67, QED 0.63
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)SC1Cc1cccc(Cl)c1Cl
InChIKey: LPFXTJFIRLVDEP-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 385.7, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.78
Compound (SMILES): CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)n1
InChIKey: VUXWMBFTEBNBAS-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 493.99, ALogP 4.47, HBA 8, HBD 1, PSA 115.32, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(c1ccc(-c3ccccc3OC)nn1)CC2
InChIKey: IALYRNAZULNMEL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.44, ALogP 3.73, HBA 6, HBD 0, PSA 56.71, QED 0.68
Compound (SMILES): Cc1ccccc1-n1c(S)nnc1[C@@H]1C[C@H]1c1ccccc1
InChIKey: BALZDSMVKZGXHP-LSDHHAIUSA-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 307.42, ALogP 4.14, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCCN(C(=O)Nc5ccc(F)cc5F)C4)nc32)cc1
InChIKey: RCKTXSRXXJFEJW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.49, ALogP 3.97, HBA 7, HBD 2, PSA 109.06, QED 0.46
Compound (SMILES): CCCOc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1
InChIKey: VFJJDPPORUAUKL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.43, ALogP 2.67, HBA 4, HBD 2, PSA 63.25, QED 0.8
Compound (SMILES): O=C(Cn1cc(C(=O)COc2ccccc2)c2ccccc21)NCc1ccco1
InChIKey: PSPVKQXDXRMMBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.42, ALogP 3.81, HBA 5, HBD 1, PSA 73.47, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1
InChIKey: UHFKWERXUANWPG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.17, ALogP 3.36, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): CCOC(=O)c1[nH]c(COC(=O)c2ccccc2NC(=O)c2ccco2)c(C(=O)OCC)c1C
InChIKey: IAJGBQVMVUOWET-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.46, ALogP 3.88, HBA 8, HBD 2, PSA 136.93, QED 0.36
Compound (SMILES): CCCOc1ccccc1Cn1c(=O)oc2ccc(C)cc21
InChIKey: NXTHRGWVVHSRTM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.35, ALogP 3.74, HBA 4, HBD 0, PSA 44.37, QED 0.72
Compound (SMILES): CC(C)C(N=C(S)Nc1ccccc1)C(=O)O
InChIKey: SHPIPEIGMKCMEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.34, ALogP 2.49, HBA 2, HBD 3, PSA 61.69, QED 0.44
Compound (SMILES): CC(=O)c1ccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)cc1
InChIKey: RBARIEGZHRPAKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 3.8, HBA 4, HBD 3, PSA 87.3, QED 0.61
Compound (SMILES): CC(=O)N1CCC(c2c[nH]c3ccccc23)CC1
InChIKey: PRFIVCWVSORYRV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human His10-tagged CREBBP expressed in Escherichia coli BL21(DE3)-R3 using methanol by SPR assay
Measurement: Kd = 120700 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 242.32, ALogP 2.89, HBA 1, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)OC
InChIKey: LXMLQBSGKGASAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.48, ALogP 2.09, HBA 7, HBD 0, PSA 98.99, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)cc1
InChIKey: NEUBBJUUDXCEOX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 494.57, ALogP 3.34, HBA 6, HBD 1, PSA 112.86, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c1
InChIKey: IZVKPGSMOAIUJO-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 347.44, ALogP 4.96, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): O=C(NC(=S)Nc1ncccn1)c1ccccc1Cl
InChIKey: RSNZPYJRZFRPCZ-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 292.75, ALogP 2.26, HBA 4, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CN1CC=C(/C=C/c2ccc(-c3ccccc3)cc2)CC1.Cl
InChIKey: JVYUKQYVMORIRP-USRGLUTNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.39, ALogP 4.63, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Brc1ccccc1-c1nnc(-c2cccnc2)o1
InChIKey: CCPYCXAUSQZJHG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): CCOc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1OC
InChIKey: VFDDAIZJNOTMLC-UVQLTDSSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.49, ALogP 4.67, HBA 5, HBD 1, PSA 68.23, QED 0.56
Compound (SMILES): COc1ccc2nc(O)c(CN(C(C)=O)C3CCCCC3)cc2c1
InChIKey: KMZYNQUZYVNVDL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 328.41, ALogP 3.63, HBA 4, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccs2)c(Cl)c1
InChIKey: VFJHMYJEVSOKEC-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.75, ALogP 4.35, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)CN2C(=O)CC(c3ccco3)Sc3ccccc32)no1
InChIKey: RGYRBTBTYZZCFE-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 383.43, ALogP 3.78, HBA 6, HBD 1, PSA 88.58, QED 0.74
Compound (SMILES): COc1cccc(OC)c1C(=O)NC(=S)N1CCCCC1c1cccnc1
InChIKey: YUCKYAMVMGWKSX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 385.49, ALogP 3.34, HBA 5, HBD 1, PSA 63.69, QED 0.81
Compound (SMILES): CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12.Cl
InChIKey: INOZDTSZFGNYFC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.79, ALogP 3.34, HBA 6, HBD 2, PSA 75.86, QED 0.69
Compound (SMILES): CCOC(=O)C1CCN(Cc2c(F)cccc2Cl)CC1
InChIKey: ISUVICAVZBQLBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 299.77, ALogP 3.25, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)c2ccccc2N1
InChIKey: NURLKZGSTCGWDF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.45, ALogP 4.15, HBA 6, HBD 1, PSA 98.08, QED 0.44