lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: OYJYVCBAXAEMCJ-CMDGGOBGSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 3.03, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2
InChIKey: LTDIMIUZRAXQDV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 436.51, ALogP 3.04, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): Cc1cccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cn(C)c5ccccc45)cc32)c1
InChIKey: ZJOJZMDUAYWGGS-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.56, ALogP 4.18, HBA 5, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: JPSTYZNTDOOHJT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 283.33, ALogP 3.35, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): COc1cc2[nH]c(=S)n(Cc3ccco3)c(=O)c2cc1OC
InChIKey: MJHAOKKNQKOMKD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.35, ALogP 2.72, HBA 6, HBD 1, PSA 69.39, QED 0.75
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: JUUIJZAHMCXCHQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 376.32, ALogP 4.21, HBA 6, HBD 1, PSA 115.59, QED 0.32
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JWUSODRJBIHNGF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)c1ccco1)C2=O
InChIKey: QGYJJRFCCPUMRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.22, ALogP 1.3, HBA 5, HBD 1, PSA 93.61, QED 0.61
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F
InChIKey: FDPMJYWRCOLAOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Negative allosteric modulation of human nAChR alpha4beta2 expressed in HEK ts201 cells assessed as inhibition of epibatidine-induced calcium mobilization measured every 1.5 sec by fluorescence analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1
InChIKey: DEXMJDFRHYJXCM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 335.82, ALogP 2.74, HBA 3, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: VKPNNGXIHYVTJH-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.51, ALogP 2.86, HBA 9, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)C2CCCCC2)ccc1-n1cnnn1
InChIKey: GUNXZYLJXVABBR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 441.56, ALogP 3.5, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: PXQIPEAKCPMBEM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.77, ALogP 3.08, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): CCc1ccc(N2C(=O)CC(N3CCC(C(=O)OC)CC3)C2=O)cc1
InChIKey: JUABURDTDFQKNM-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 344.41, ALogP 1.77, HBA 5, HBD 0, PSA 66.92, QED 0.62
Compound (SMILES): O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@@H]3CC[C@@H]2C(=O)N1Cc1ccccc1
InChIKey: DBURAZMBTAIBSN-HRIFUSLXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 512.56, ALogP 1.48, HBA 9, HBD 3, PSA 142.03, QED 0.34
Compound (SMILES): COc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: UOHDYSKYSBDIRN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.45, ALogP 5.6, HBA 6, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: KGGUAHIBXZMPLA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.4, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: MBZRJXDWSXXRPA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 420.52, ALogP 4.19, HBA 6, HBD 0, PSA 49.56, QED 0.44
Compound (SMILES): CC(=O)N(CCCc1ccc(C(C)(C)C)cc1)CCCN(C)C
InChIKey: VRBRKGZQLMGDOZ-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 318.51, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): COc1ccc(CN2CCN(c3ccccc3F)CC2)c(OC)c1
InChIKey: FTXHIWXQEQZCKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.4, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1-c1ccncc1
InChIKey: DNTSJCHDVKIHRK-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 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: WXUJKDMZSFBKCN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): CC1Nc2ccccc2C(=O)N1NS(C)(=O)=O
InChIKey: VASSVHRKEHNKNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 255.3, ALogP 0.36, HBA 4, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: IHNUNBMIRZNLFC-GDNBJRDFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.82, ALogP 3.82, HBA 6, HBD 1, PSA 109.4, QED 0.34
Compound (SMILES): CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIKey: KISCZFGJYHNLDU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 439.2, ALogP 4.35, HBA 3, HBD 3, PSA 52.49, QED 0.61
Compound (SMILES): C=CCSc1nc2sc(-c3ccccc3)cc2c(=O)n1N
InChIKey: UDYJIEQTJRPTOM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.42, ALogP 3.12, HBA 6, HBD 1, PSA 60.91, QED 0.35
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)CCc2ccccc2)cc1
InChIKey: CINSPYPEANYMCM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 282.34, ALogP 3, HBA 3, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3nc4ccccc4[nH]3)c2)cc1
InChIKey: HRQSEAGYSZHRRG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.49, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.51
Compound (SMILES): CC(CCc1ccccc1)NC(=O)C(=O)NCCO
InChIKey: BIAPIOFMRYJXBZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 264.32, ALogP 0.23, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COc1ccc(N2CCN(CC(O)COc3ccccc3C(C)(C)C)CC2)cc1
InChIKey: KOPOEFLWKCWVCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 3.55, HBA 5, HBD 1, PSA 45.17, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: OANLUKCMEUTECM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.53, ALogP 3.64, HBA 6, HBD 1, PSA 79.37, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: AUPLZGYHNMXILO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat striatal membrane A2A adenosine receptor by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 3.16, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CCC(=O)O
InChIKey: CEMNKMIIJIGMDQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.76, ALogP 3.3, HBA 3, HBD 2, PSA 79.53, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIKey: ZSBRJDWBXDGCEU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.47, ALogP 3.48, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): CSc1nc(C)cc(SC(C(C)=O)C(=O)Nc2ccccc2)n1
InChIKey: VOXVNMKGIVIXET-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 347.47, ALogP 3.2, HBA 6, HBD 1, PSA 71.95, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1cccc(Cl)c1Cl)CCCC3
InChIKey: ZLSWWDHRNQBKEZ-JLHYYAGUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.28, ALogP 5.13, HBA 4, HBD 1, PSA 72.19, QED 0.63
Compound (SMILES): CN(C)c1ccc(C(CN)c2c[nH]c3ccccc23)cc1
InChIKey: DUBXLRJWMBQVJY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.39, ALogP 3.32, HBA 2, HBD 2, PSA 45.05, QED 0.77
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(O)cc12
InChIKey: QXPSOWPOHSZKEK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.32, ALogP 2.71, HBA 3, HBD 2, PSA 73.4, QED 0.73
Compound (SMILES): CCc1cc(C(=O)Cc2cnn(-c3ccccc3)c2)c(O)cc1O
InChIKey: YVZVNJQAUQJLRU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.36, ALogP 3.27, HBA 5, HBD 2, PSA 75.35, QED 0.71
Compound (SMILES): c1ccc2c3c(cc(N4CCOCC4)c2c1)OC1(N2CCOCC2)CCCCC1O3
InChIKey: LYOMNIBWARIBRS-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.51, ALogP 3.42, HBA 6, HBD 0, PSA 43.4, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)Nc3ccc(-n4cnnn4)c(OC)c3)c(=O)oc2c1
InChIKey: JHOLBELJFICXLX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.46, ALogP 2.88, HBA 9, HBD 1, PSA 115.38, QED 0.44
Compound (SMILES): CC(OC(=O)CNC(=O)c1ccc2c(c1)OCO2)C(=O)NCCC1=CCCCC1
InChIKey: JBMXHJXONMIUSL-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 402.45, ALogP 2.08, HBA 6, HBD 2, PSA 102.96, QED 0.51
Compound (SMILES): COc1ccc(-n2nc3c(c2NC(=O)c2c(-c4ccccc4Cl)noc2C)CS(=O)(=O)C3)cc1
InChIKey: LGOPDVNTFGSPRY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.95, ALogP 4.18, HBA 8, HBD 1, PSA 116.32, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(OP(C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: ZKKQTYWJEMFAKG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.41, ALogP 6.91, HBA 3, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): CC(C)CC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
InChIKey: APDGYEPKAXBLAY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCc1ccccn1
InChIKey: ZHYPCAIURGMESQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 307.81, ALogP 3.45, HBA 3, HBD 2, PSA 46.51, QED 0.52
Compound (SMILES): COC(=O)c1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: MMKYNJCDSGABOZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.4, ALogP 2.83, HBA 6, HBD 1, PSA 94.59, QED 0.69
Compound (SMILES): O=S(=O)(NCc1csc(-c2ccccc2)n1)c1ccc(Cl)s1
InChIKey: VCKDUKZRSWVGPV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.91, ALogP 4, HBA 5, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): O=C(CC(c1ccc(F)cc1)c1ccco1)N1CCOCC1
InChIKey: LQKHTOUIMCXWHB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.33, ALogP 2.8, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2CC(C)C)cc1
InChIKey: OLIQQBAXDXHYNM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 3.84, HBA 3, HBD 1, PSA 51.46, QED 0.85
Compound (SMILES): COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1
InChIKey: REYFWBKCYFIDKI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.57, ALogP 2.49, HBA 8, HBD 3, PSA 153.78, QED 0.39
Compound (SMILES): Nc1c(Cl)cc(Cl)cc1C(=O)OCC(=O)N1CCCC1
InChIKey: VAAMMWDZKUKPQC-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.17, ALogP 2.35, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccs2)n1
InChIKey: UDLOLGWRKMDCTD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.34, ALogP 2.25, HBA 4, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1cccc(NC(S)=NCc2cccs2)c1
InChIKey: PEWZEBAJUXAQDH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.4, ALogP 3.95, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCCCN(C)C3CCCCC3)c3ccccc3n2)c(OC)c1
InChIKey: SASASNHHBSXROE-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 476.62, ALogP 5.38, HBA 6, HBD 2, PSA 75.72, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIKey: IFTXYVAKRHAAGR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 524, ALogP 4.6, HBA 6, HBD 1, PSA 105.67, QED 0.35
Compound (SMILES): CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1
InChIKey: SHCVLGQJKKOFLP-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 343.39, ALogP 3.44, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): COCCCN1C(=O)/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)C(C(=O)OC)=C1C
InChIKey: IOVUNPXCGSXPBX-XSFVSMFZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 474.54, ALogP 2.47, HBA 7, HBD 1, PSA 115.15, QED 0.32
Compound (SMILES): CN1CCN(c2oc(-c3ccc(COc4ccc(Cl)cc4)o3)nc2C#N)CC1
InChIKey: MJQKPRZPCYHIGR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 398.85, ALogP 3.79, HBA 7, HBD 0, PSA 78.67, QED 0.65
Compound (SMILES): CCc1nnc2n1N=C(c1ccc(-c3cc(Cl)ccc3Cl)o1)CS2
InChIKey: VEGUPJYXLIMTPV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 379.27, ALogP 4.77, HBA 6, HBD 0, PSA 56.21, QED 0.66
Compound (SMILES): CN(C(=O)CSc1nc(-c2ccccc2)cn1N)C(c1ccccc1)c1ccccc1
InChIKey: KGWMKIJRSULRGY-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.56, ALogP 4.6, HBA 5, HBD 1, PSA 64.15, QED 0.35
Compound (SMILES): Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: JTGKGCBCGNNYDU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.52, ALogP 2.59, HBA 7, HBD 0, PSA 65.06, QED 0.47
Compound (SMILES): COc1cc(CN2CCCC(C(=O)c3ccc(C(C)(C)C)cc3)C2)cc(OC)c1O
InChIKey: AWHPVVQJIDGCTK-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 411.54, ALogP 4.8, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccco1
InChIKey: IQIGXCCKCMDVJZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.25, ALogP 1.47, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): O=C(O)CCc1nnc(SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)nc1O
InChIKey: AJXQPOILPDPACI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 436.8, ALogP 3, HBA 7, HBD 3, PSA 125.3, QED 0.57
Compound (SMILES): Clc1ccc(OCCCNCc2ccccc2)c(Br)c1.O=C(O)C(=O)O
InChIKey: DEVQOOFUNMDMCY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.68, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1ccc(N(CC(=O)Nc2ccccc2C(=O)O)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIKey: CNGPYJSDAKZHAF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.5, ALogP 3.44, HBA 7, HBD 2, PSA 156.15, QED 0.33
Compound (SMILES): O=C(Nc1ccc(C2CC2(Cl)Cl)cc1)c1ccccc1Br
InChIKey: SYWJJBWMPBTMHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.09, ALogP 5.36, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2Cc1ccc(C)cc1
InChIKey: GZHHZAAXCJBMJD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.64, ALogP 4.61, HBA 6, HBD 0, PSA 64.31, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCC(c2cccnc2)N2CCN(c3ccc(F)cc3)CC2)cc1OC
InChIKey: HFXBZIOXDNMEQJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 464.54, ALogP 3.53, HBA 6, HBD 1, PSA 66.93, QED 0.55
Compound (SMILES): CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: CHSPYYSZHDKNRC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.35, ALogP 3.26, HBA 4, HBD 2, PSA 76.66, QED 0.9
Compound (SMILES): CC1(C)CC(C(CC(=O)N2CCCC2)Cc2ccccc2)CCO1
InChIKey: DOBZPVKBUDODLJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.48, ALogP 4.06, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)n1)c1cccc([N+](=O)[O-])c1
InChIKey: OCBJUXPDNLHGKD-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.34, ALogP 3.4, HBA 7, HBD 2, PSA 157.37, QED 0.47
Compound (SMILES): CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1
InChIKey: APXZUVPDTDYCQH-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 7337 nM (pChEMBL 5.130000114440918)
Descriptors: MW 302.32, ALogP 3.16, HBA 3, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc2c(c1)OCO2
InChIKey: JJNFINPBEAOLRX-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 425.49, ALogP 4.35, HBA 9, HBD 0, PSA 79.38, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(SCC(=O)NCc2ccco2)s1
InChIKey: AOSGNNDJYHWGSG-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 388.47, ALogP 3.1, HBA 7, HBD 2, PSA 97.12, QED 0.48
Compound (SMILES): COc1ccc(C=C2c3ccccc3C(=O)c3ccccc32)c(OC)c1
InChIKey: AYGPZQNRASPMIC-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.39, ALogP 4.84, HBA 3, HBD 0, PSA 35.53, QED 0.53
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)N(C)C1CCCCC1
InChIKey: KEQXMZGJPSYTFJ-OUKQBFOZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.47, ALogP 3.37, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)c2oc3ccccc3c2COc2ccccc2)c(C)c1
InChIKey: UEDBGLOWBIUUEC-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response Follow up to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1915, 1914, 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 98786 nM (pChEMBL 4)
Descriptors: MW 385.46, ALogP 6.19, HBA 3, HBD 1, PSA 51.47, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)c1
InChIKey: GESUEFWZCPKEMI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.31, ALogP 3.51, HBA 5, HBD 2, PSA 78.05, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(=S)[nH]c3cc(C(=O)N4CCCCC4)ccc3c2=O)cc1
InChIKey: UOEJZVRPWJNJHX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.51, ALogP 3.74, HBA 5, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2nc1Cc1ccccc1
InChIKey: BGYWUKOISCQGLE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.96, ALogP 5.91, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): COCCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1
InChIKey: LEXAUNBSOKMCDG-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 309.37, ALogP 0.24, HBA 5, HBD 2, PSA 83.81, QED 0.7
Compound (SMILES): Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIKey: MRSCMOKLJBTLEY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 420.52, ALogP 5, HBA 7, HBD 0, PSA 64.16, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(OC(=S)N3CCOCC3)cc2)cc1
InChIKey: UQXMIAHNDGAVIU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.45, ALogP 3.24, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): CC(=O)N(C(C)=O)n1c(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O
InChIKey: ZUEIMSNCSWEZKT-FMIVXFBMSA-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 392.37, ALogP 2.51, HBA 7, HBD 0, PSA 115.41, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)c1C
InChIKey: WDIAVXDRWWHFRP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 498.39, ALogP 5.2, HBA 6, HBD 2, PSA 110.53, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: UDQQZVSQWLCTBX-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 445.59, ALogP 2.66, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): Cc1nc2nc(SCC(=O)Nc3cccc(Cl)c3)nn2c(C)c1Cc1ccccc1
InChIKey: ICEBBGFZCRPUMU-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.96, ALogP 4.72, HBA 6, HBD 1, PSA 72.18, QED 0.44
Compound (SMILES): CCc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1[N+](=O)[O-]
InChIKey: XSAZCOUOGDJIBM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.45, ALogP 4.39, HBA 6, HBD 1, PSA 105.84, QED 0.65
Compound (SMILES): Cc1cc(O)nc(Nc2ccc(C(=O)OC(C)C)cc2)n1
InChIKey: VVSZEQQARFXWQC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.32, ALogP 2.8, HBA 6, HBD 2, PSA 84.34, QED 0.84