lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1noc(-c2ccc(OC)cc2)n1
InChIKey: SCBLFYAQSGOWMU-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 234.21, ALogP 1.53, HBA 6, HBD 0, PSA 74.45, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccnc3)cc21
InChIKey: KHWYKLGSCKHCET-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.91, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): COc1cccc(CN2CCN(C(=O)c3cccs3)CC2)c1OC
InChIKey: LQJJUXXQTJGLEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.45, ALogP 2.72, HBA 5, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1-c1cccc(Cl)c1
InChIKey: MIOWCSICDLCGIE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.69, ALogP 2.33, HBA 3, HBD 1, PSA 54.86, QED 0.74
Compound (SMILES): CC(C)OCCCNS(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: OBKCEMUIJHTJOO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.39, ALogP 1.55, HBA 5, HBD 1, PSA 73.86, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCc1cccnc1)C(=O)CO2
InChIKey: BKDIQDZZWVOHDV-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 325.37, ALogP 1.82, HBA 4, HBD 1, PSA 71.53, QED 0.91
Compound (SMILES): CCOC(=O)C(Sc1cc(-c2ccccc2)nc2ncnn12)C(C)=O
InChIKey: UIRBBRWNVXRMTA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.41, ALogP 2.4, HBA 8, HBD 0, PSA 86.45, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccccc3)n2C)n(C)c1=O
InChIKey: NSTBRYLMPPVUSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 10705 nM (pChEMBL 4.96999979019165)
Descriptors: MW 286.29, ALogP 0.76, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c(c1=O)SC(C)C2
InChIKey: KQDQRMNYVOFDJH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 2.8, HBA 8, HBD 1, PSA 82.45, QED 0.59
Compound (SMILES): Fc1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: DMPBQMHJTUCMCK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.37, ALogP 5.01, HBA 1, HBD 2, PSA 24.39, QED 0.39
Compound (SMILES): COc1ccccc1OC1=NS(=O)(=O)c2ccccc21
InChIKey: AQLFQBUDWSEGJI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 289.31, ALogP 2.22, HBA 4, HBD 0, PSA 64.96, QED 0.85
Compound (SMILES): CC(=O)C1=C(C)Nc2ncnn2C1c1ccccc1OCc1ccccc1
InChIKey: WEFIGTVIYCQERC-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.42, ALogP 3.74, HBA 6, HBD 1, PSA 69.04, QED 0.75
Compound (SMILES): Cc1cc2cc(CNC(=O)Cc3cccs3)ccc2n1C
InChIKey: FMLVSSBTFBAYTH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 298.41, ALogP 3.41, HBA 3, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): O=C1Nc2ccc(F)cc2C12Nc1ccccc1-c1nnc(SCc3ccccc3Cl)nc1O2
InChIKey: FWARKQAKPIPKQZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.94, ALogP 5.23, HBA 7, HBD 2, PSA 89.03, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)no1
InChIKey: WZXRSGMXJJLRNL-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 412.39, ALogP 4.56, HBA 7, HBD 1, PSA 94.05, QED 0.35
Compound (SMILES): CCc1nc2ccccc2nc1N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: NAWAKEPFBRXTOB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 416.93, ALogP 3.36, HBA 5, HBD 0, PSA 66.4, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc3sc(COc4ccc(C)cc4)nn23)cc1
InChIKey: PBIFTXWRTCIGBS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.42, ALogP 3.75, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): O=C(Cc1noc2ccccc12)NNC(=S)Nc1ccccc1
InChIKey: RHVACLMEUQDVAQ-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 326.38, ALogP 2.39, HBA 4, HBD 3, PSA 79.19, QED 0.51
Compound (SMILES): O=C(CCn1nc(-c2ccc(Cl)cc2)ccc1=O)NCc1ccccn1
InChIKey: VEMVOWMEJUWEDA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.82, ALogP 2.67, HBA 5, HBD 1, PSA 76.88, QED 0.73
Compound (SMILES): CCOC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1
InChIKey: NWKNFOTVKJIAEQ-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 375.43, ALogP 2.53, HBA 8, HBD 0, PSA 86.92, QED 0.68
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ncccn2)c(O)c2ccccc21
InChIKey: ZUFMARVSGCUMJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.29, ALogP 1.29, HBA 6, HBD 2, PSA 97.11, QED 0.74
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C)c(C)c2)c1C
InChIKey: VNUBHOVYLZWFIH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 3.68, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nn1cnnc1
InChIKey: ADESXOBKNPNEBE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.1, ALogP 2.36, HBA 4, HBD 2, PSA 71.84, QED 0.88
Compound (SMILES): COCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(c2ccccc2F)CC1.Cl
InChIKey: RIPXRKSGDVPWKP-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 426.5, ALogP 2.38, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): CCOC(=O)C1CCN(C(S)=Nc2ccc(Cl)cc2C)CC1
InChIKey: ZSDGGKVBLRDUTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.88, ALogP 3.84, HBA 3, HBD 1, PSA 41.9, QED 0.39
Compound (SMILES): CC1=C(C(=O)NC2CCCc3c2cnn3-c2cccc(C)c2C)OCCO1
InChIKey: JJKLZXFFPDFTKI-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.45, ALogP 3.26, HBA 5, HBD 1, PSA 65.38, QED 0.9
Compound (SMILES): Cc1ccc2c(Sc3ccc(Cl)cc3)c(C(=O)NCCC(C)C)[nH]c2c1
InChIKey: YAOWNIZZAJUIQF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 386.95, ALogP 6.06, HBA 2, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c(C#N)cc2c1
InChIKey: CBVFDFXPWIUTDX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.59, ALogP 3.63, HBA 7, HBD 1, PSA 112.39, QED 0.51
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(Cl)c1
InChIKey: HFVBWVRIQBXEEI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1122018.5 nM (pChEMBL 2.950000047683716)
Descriptors: MW 377.87, ALogP 5.17, HBA 5, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): Oc1nc(Cc2ccc(F)cc2)nc2scc(-c3ccc(F)cc3)c12
InChIKey: RSOODJIGEVJLMK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.38, ALogP 4.93, HBA 4, HBD 1, PSA 46.01, QED 0.57
Compound (SMILES): O=C(NCc1ccccn1)c1c(O)nc2c(c1O)CCCC2
InChIKey: QFRCQATWQYEEHX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 1.7, HBA 5, HBD 3, PSA 95.34, QED 0.8
Compound (SMILES): Cn1ccnc1C(O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NBNYVFRYCHQSQM-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 316.45, ALogP 3.8, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): O=C(NNC(S)=Nc1ccccc1C(F)(F)F)c1ccc(Br)o1
InChIKey: JAONDRLVXYANCJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.2, ALogP 3.91, HBA 3, HBD 3, PSA 66.63, QED 0.31
Compound (SMILES): CCCCCn1c(CN2CC(C)OC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: UKCMMXJHWSFWRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.49, ALogP 1.23, HBA 8, HBD 0, PSA 74.29, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1
InChIKey: WOKRUJAOPOSOIU-CMDGGOBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 2.87, HBA 2, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: SFTOYZBTLGDSPH-SFQUDFHCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 340.38, ALogP 2.35, HBA 4, HBD 2, PSA 80.57, QED 0.79
Compound (SMILES): O=C(CCSc1ccccc1)NCc1cccnc1
InChIKey: QIDVZZKSDXKEMV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.37, ALogP 2.88, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIKey: OLGNJNDTYYNUGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.97, ALogP 2.79, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)oc2c1
InChIKey: LFHFGUIMPHNCDL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.24, ALogP 3.2, HBA 3, HBD 0, PSA 38.92, QED 0.62
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(F)cc3)n2C2CCCCC2)s1
InChIKey: ZDCDVWGWSCQVIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 4.68, HBA 9, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): c1ccc(COc2ccc(OCCn3cncn3)cc2)cc1
InChIKey: PJVFZNGGGHCROQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 295.34, ALogP 2.94, HBA 5, HBD 0, PSA 49.17, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3ccn(Cc4ccc(C)cc4)n3)noc1-2
InChIKey: XPHNVYPJDBMLSD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89169 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.47, ALogP 4.25, HBA 6, HBD 1, PSA 82.18, QED 0.53
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: OSZBSJXLNJYIRY-BOPFTXTBSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists of GPR35. High content imaging assay of the inhibition of receptor-mediated beta-arrestin GFP translocation to cytosolic compartments Secondary Screen (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2079, AID2397, AID2480, AID463201, AID463202, AID463217, AID463227, AID463228, AID488987]
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 442.52, ALogP 3.71, HBA 6, HBD 3, PSA 106.94, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: PVEQWSPNCJEJJK-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6196 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.45, ALogP 3.71, HBA 6, HBD 1, PSA 108.93, QED 0.48
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3C)c(=O)c3c2c2cc(OC)ccc2n3C)cc1
InChIKey: RWRZVYYHXHQQKU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 496.57, ALogP 4.16, HBA 7, HBD 1, PSA 87.26, QED 0.38
Compound (SMILES): O=C(Cn1nc(-c2ccccc2F)ccc1=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: XYRULORJTVYMFE-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 484.55, ALogP 3.25, HBA 6, HBD 1, PSA 101.37, QED 0.58
Compound (SMILES): O=C1CC(c2ccoc2)CC(Nc2ccccc2)=C1C(=O)Nc1ccccc1
InChIKey: PRQKQWUGYCKFHB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.42, ALogP 4.73, HBA 4, HBD 2, PSA 71.34, QED 0.64
Compound (SMILES): Cc1ccc2c(c1)C(O)(CC(=O)c1ccc3c(c1)OCO3)C(=O)N2
InChIKey: RHYCGIWSNUGULU-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 325.32, ALogP 2.14, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): COc1cc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC
InChIKey: OBTGQUBEVZUKDX-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 455.49, ALogP 4.15, HBA 8, HBD 1, PSA 98.44, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(CCC(=O)NCc3ccccc3Cl)c(=O)c3ccccc32)cc1
InChIKey: UDXHSMUJKWVVGB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.97, ALogP 3.47, HBA 6, HBD 2, PSA 102.2, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2C(=O)CC(C)(C)S(=O)(=O)c3ccccc32)c(C)c1
InChIKey: VMVPNVKKRGOMJC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.6, ALogP 3.77, HBA 5, HBD 1, PSA 86.79, QED 0.71
Compound (SMILES): c1ccc(CSCCc2ccncc2)cc1
InChIKey: PNKGCTZQQQGNKN-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.89, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(=O)[C@H](O)[C@@H](c1ccc(OC)c(Br)c1)O2
InChIKey: LSFAWTODWZZGOF-DLBZAZTESA-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 379.21, ALogP 3.14, HBA 5, HBD 1, PSA 64.99, QED 0.89
Compound (SMILES): COC(=O)c1cc2sc(Cl)cc2n1CC(=O)Nc1cccc(SC)c1
InChIKey: JMGROVOHXVXPSV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.91, ALogP 4.5, HBA 6, HBD 1, PSA 60.33, QED 0.51
Compound (SMILES): CCCN1Cc2cccc(C(=O)NCc3ccccc3)c2C1=O
InChIKey: RHCLFQHNUZYWGL-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 308.38, ALogP 2.98, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4)CSC3=C2C#N)c1
InChIKey: FTJIXFYFNGABAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.94, ALogP 4.58, HBA 6, HBD 0, PSA 65.8, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(Nc2ncnc3c2cnn3-c2ccc(Cl)cc2)CC1
InChIKey: YAELHOQEUVJCAR-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 400.87, ALogP 3.5, HBA 7, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): Cc1ccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)cc1
InChIKey: QFPXZILHEFQSMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.54, ALogP 2.69, HBA 8, HBD 1, PSA 93.65, QED 0.53
Compound (SMILES): CCC(SC1=Nc2ccccc2C2=NC(CC(C)C)C(=O)N12)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OMTOMSQRXTWOTC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.57, ALogP 4.57, HBA 7, HBD 1, PSA 92.59, QED 0.66
Compound (SMILES): CCN=C(S)N=C(N)Nc1nc(C)c2cc(C)ccc2n1
InChIKey: MVIQVAKBTNQPHQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.41, ALogP 2.28, HBA 3, HBD 3, PSA 88.55, QED 0.45
Compound (SMILES): NC(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GQYPXJDHNAHQGN-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 300.28, ALogP 2.04, HBA 2, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): O=C1N=C(c2ccccc2)C(c2ccccc2)N1
InChIKey: UXKWMBYYIUTXCY-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 236.27, ALogP 2.94, HBA 1, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): Cc1cc(C(C)c2ccccc2)c(O)c(CN2CCOCC2)c1C
InChIKey: DHODRICJAWWBRG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCc2ccccc21
InChIKey: GGBVOFVFXAXMDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 2.21, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): c1ccc(Cn2c(CNc3nc4ccccc4n3CCN3CCCCC3)nc3ccccc32)cc1
InChIKey: MMOBBISAVIKZPP-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 464.62, ALogP 5.53, HBA 6, HBD 1, PSA 50.91, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCc2nc3cccnc3n2Cc2cccs2)cc1
InChIKey: RKSGCMWYYQDPHH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.52, ALogP 4.29, HBA 7, HBD 1, PSA 86.11, QED 0.42
Compound (SMILES): Nc1ccccc1Nc1ccncc1[N+](=O)[O-]
InChIKey: WXUYFMQIXXKENB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 230.23, ALogP 2.32, HBA 5, HBD 2, PSA 94.08, QED 0.48
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc2ccccc2o1
InChIKey: SZPGVRDRUROBMX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.31, ALogP 3.71, HBA 2, HBD 0, PSA 33.45, QED 0.72
Compound (SMILES): CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
InChIKey: PBTVTHDWIQBZEY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.32, ALogP 4.32, HBA 5, HBD 1, PSA 68.02, QED 0.57
Compound (SMILES): CN(C)c1cncc(C(=O)O)c1
InChIKey: BZUPYORMYVQEMK-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 166.18, ALogP 0.85, HBA 3, HBD 1, PSA 53.43, QED 0.71
Compound (SMILES): N=C(NNC(=O)c1ccc(Cl)cc1)c1cnccn1
InChIKey: TZCURNDLICSWOJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.7, ALogP 1.39, HBA 4, HBD 3, PSA 90.76, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nncs1
InChIKey: VDIPDXJULADNIN-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 405.53, ALogP 4.17, HBA 8, HBD 1, PSA 81.18, QED 0.47
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc3ncccn23)s1
InChIKey: KPMSPLRGKJBXET-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.39, ALogP 1.27, HBA 9, HBD 1, PSA 97.96, QED 0.71
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)cc4OC)ccc1c23
InChIKey: AVOMNAQODOXAKO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): O=C(CSc1nnc(O)n1C1CC1)Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: APYSVDOWPPVAAO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.89, ALogP 4.5, HBA 7, HBD 2, PSA 89.27, QED 0.55
Compound (SMILES): COc1cc(-c2nc(-c3cc([N+](=O)[O-])ccc3C)c(-c3ccccc3)[nH]2)cc(OC)c1OC
InChIKey: DBCQTAFBBSPMSK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 445.48, ALogP 5.65, HBA 6, HBD 1, PSA 99.51, QED 0.29
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2nnc(C)s2)cc1
InChIKey: WYTFJWMVVMVXHS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.39, ALogP 3.67, HBA 5, HBD 2, PSA 76.14, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)nc(SCC(=O)c2ccccc2)n1
InChIKey: PEGPJEMUAPLVGJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.42, ALogP 2.6, HBA 6, HBD 0, PSA 55.32, QED 0.48
Compound (SMILES): C=CCC(NCc1ccco1)c1ccc(OC)cc1
InChIKey: KLECXMIWSBQFFU-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.33, ALogP 3.7, HBA 3, HBD 1, PSA 34.4, QED 0.77
Compound (SMILES): O=C(Cc1c(O)nc2ccccc2c1O)NCc1ccc(F)cc1
InChIKey: BVXVVCJQVGAZTP-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 326.33, ALogP 2.64, HBA 4, HBD 3, PSA 82.45, QED 0.69
Compound (SMILES): CCOc1ccc(-n2cccc2C=O)cc1
InChIKey: DUMUNLDIUQZSDB-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7295 nM (pChEMBL 5.139999866485596)
Descriptors: MW 215.25, ALogP 2.69, HBA 3, HBD 0, PSA 31.23, QED 0.73
Compound (SMILES): CCC(=O)N1CC23C=CC(CC2CC12CCCCC2)O3
InChIKey: ZVSXBCIDRDUSKT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.39, ALogP 3.05, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2N)cc1
InChIKey: VTMHKOZJTOLXKW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.91, ALogP 3.85, HBA 9, HBD 1, PSA 130.31, QED 0.43
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1ccncc1
InChIKey: PMFSIRVUTASGSX-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 256.26, ALogP 2.11, HBA 4, HBD 1, PSA 60.45, QED 0.89
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C(OC)c1ccccc1
InChIKey: DTVUHKBSONUYRD-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 305.76, ALogP 3.67, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4ccccc4n3)nc3ccsc3c2=O)CC1
InChIKey: JTFYVKOHGQBNHK-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 482.59, ALogP 3.65, HBA 9, HBD 1, PSA 106.56, QED 0.33
Compound (SMILES): COc1ccccc1NC(=O)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: PMTBNFRHRQCNHZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.47, ALogP 3.29, HBA 7, HBD 1, PSA 87.89, QED 0.52
Compound (SMILES): Nc1nc(Cc2ccc3ccccc3c2)n(-c2ccccc2)n1
InChIKey: FXOHTCUFMQJDRC-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.37, ALogP 3.59, HBA 4, HBD 1, PSA 56.73, QED 0.63
Compound (SMILES): CCc1ccc(OCCCCCn2ccnc2)cc1
InChIKey: HMISJGAQUBRNMF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.36, ALogP 3.69, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): CC(=O)Nc1nc(SCCCc2ccccc2)n[nH]1
InChIKey: JJAUBHJBEBPWNB-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 276.36, ALogP 2.49, HBA 4, HBD 2, PSA 70.67, QED 0.63
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccco1
InChIKey: FCIRGOFYUPUFTE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.29, ALogP 3.74, HBA 5, HBD 1, PSA 81.16, QED 0.62