lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: QTTBVMQSTPRJPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 405.48, ALogP 2.8, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CC1CCC(NC(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: XJNWFEIYIFYSMB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.4, ALogP 3.12, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2
InChIKey: NTMWENILROVHEL-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 376.43, ALogP 2.2, HBA 5, HBD 2, PSA 93.73, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(C)cc(C(=O)Cn3nc(C(=O)O)c4ccccc4c3=O)c2C)cc1
InChIKey: SCSWZSUDDGNMLZ-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 415.45, ALogP 3.69, HBA 6, HBD 1, PSA 94.19, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cc2c(s1)CCCC2
InChIKey: OOQZZTUJCFTHBO-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 461.01, ALogP 5.64, HBA 4, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(=O)OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21
InChIKey: NPEXHROGVLWPCE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.42, ALogP 4.29, HBA 6, HBD 1, PSA 67.35, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc3c4c(C)c(C)sc4ncn23)no1
InChIKey: UUTFLOOIJMDNEY-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 374.45, ALogP 2.98, HBA 9, HBD 1, PSA 98.21, QED 0.55
Compound (SMILES): CN(C)CCNc1oc(-c2ccccc2F)nc1C#N
InChIKey: BWVSSYJSDZPFRK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.3, ALogP 2.33, HBA 5, HBD 1, PSA 65.09, QED 0.91
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)NC(C)c2ccccc2)o1
InChIKey: XOMBGKSEBIATEF-XNTDXEJSSA-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 280.33, ALogP 3.37, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)C2C3C=CC(C4CC34)C2C(=O)O)c1
InChIKey: SGZYQAYFUHQODN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.35, ALogP 2.7, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1cc(C)cc(NC(S)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1
InChIKey: LAUPWPYCEYPSGS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 363.53, ALogP 5.56, HBA 1, HBD 3, PSA 40.18, QED 0.32
Compound (SMILES): O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)N1CCCc2ccccc21
InChIKey: SCYDIFJOEFRAMP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.42, ALogP 2.7, HBA 6, HBD 0, PSA 73.02, QED 0.53
Compound (SMILES): CCCN(C(=O)CCn1cnc2onc(-c3ccc(F)cc3)c2c1=O)c1ccccc1C
InChIKey: AGCNGHAXRXSWBX-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 434.47, ALogP 4.33, HBA 6, HBD 0, PSA 81.23, QED 0.43
Compound (SMILES): Cl.NCCCCCc1nnc(SCc2ccc(Cl)c(Cl)c2)o1
InChIKey: HKMXJOYUEFVLHE-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.28, ALogP 4.34, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): O=C(NCc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: XTSVHDLYQSVKLK-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 335.36, ALogP 1.98, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)Cn2c(=O)oc3ccccc32)o1
InChIKey: QZGFGJWRHCQUGY-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.29, ALogP 1.81, HBA 5, HBD 1, PSA 77.38, QED 0.79
Compound (SMILES): CN(C)c1ncc(C2=C(Cl)C(=O)C(N3CCCC3)=C(Cl)C2=O)s1
InChIKey: FWYHMWQCWYBONJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 26365.73 nM (pChEMBL 4.579999923706055)
Descriptors: MW 372.28, ALogP 2.86, HBA 6, HBD 0, PSA 53.51, QED 0.76
Compound (SMILES): N#Cc1c(NC(=O)/C=C/c2ccco2)sc2c1CCCC2
InChIKey: SDFIOFKDADNBDN-BQYQJAHWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 298.37, ALogP 3.74, HBA 4, HBD 1, PSA 66.03, QED 0.88
Compound (SMILES): O=C(OCN1C(=O)c2ccccc2C1=O)/C(=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: UMJBQPFWMNTKFP-CPNJWEJPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 416.39, ALogP 2.85, HBA 6, HBD 1, PSA 105.92, QED 0.38
Compound (SMILES): Oc1cccc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1
InChIKey: XIGLYAHAKVWSOI-XDHOZWIPSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): COc1ccccc1C(=O)Nc1nc2ccccc2s1
InChIKey: UPIAKWZLXTWRNR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): CC(C)CN1C(=O)c2ccc(NC(=O)c3ccco3)cc2C1=O
InChIKey: XNNCLZGGVOMKIW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.33, ALogP 2.78, HBA 4, HBD 1, PSA 79.62, QED 0.88
Compound (SMILES): COCCCn1c(N)c(-c2nc3ccccc3n2C)c2nc3ccccc3nc21
InChIKey: QXNGSBMMEOFHHP-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.46, ALogP 3.76, HBA 7, HBD 1, PSA 83.78, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(-c3ccccc3)nn(-c3ccccc3)c2s1
InChIKey: GCXDMFXMAQFQEP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.49, ALogP 6.01, HBA 4, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): Cc1ccc(CN2C(=O)N/C(=C\c3ccc(-c4ccc(C(=O)O)cc4C)o3)C2=O)cc1
InChIKey: ZOIYLYPNPOHAOV-NDENLUEZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.43, ALogP 4.35, HBA 4, HBD 2, PSA 99.85, QED 0.48
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-CMCURQENSA-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 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3nc(N4CCCCC4)cc(C)c3c2)c1
InChIKey: AWDMAISWDWHFKO-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 405.5, ALogP 4.8, HBA 5, HBD 1, PSA 63.69, QED 0.66
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(Cc4ccccc4C)cnc32)cc1
InChIKey: LDIHBZDKBCKEIW-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 347.38, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): CC(C)OC(=O)C1C(=O)CC(C)(O)C(C(=O)OC(C)C)C1c1cccnc1
InChIKey: OYCVZZUSJGVKGK-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 377.44, ALogP 2.02, HBA 7, HBD 1, PSA 102.79, QED 0.62
Compound (SMILES): Cn1cc(C(c2ccccn2)c2cn(C)c3ccccc23)c2ccccc21
InChIKey: NLKWVANPOBBPAE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.45, ALogP 5.25, HBA 3, HBD 0, PSA 22.75, QED 0.44
Compound (SMILES): OC(Cn1cncn1)(c1ccc(F)cc1)c1ccc(Cl)cc1
InChIKey: XSPKMOFEAJKMSE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 317.75, ALogP 3.01, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=O)n(Cc4cccnc4)c3nc12
InChIKey: YCWGZOQLMYAVCA-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 343.35, ALogP 1.63, HBA 7, HBD 0, PSA 93.05, QED 0.52
Compound (SMILES): O=C(NN=C1CCCC1)c1cccs1
InChIKey: JLTAQEAKRFAIBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.29, ALogP 2.41, HBA 3, HBD 1, PSA 41.46, QED 0.74
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c1
InChIKey: AKYJXNOSAQPJEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.48, ALogP 5.54, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): COc1cccc2cc(C(C)N(CCCN3CCOCC3)C(=O)Nc3ccccc3)oc12
InChIKey: ZPINVZYIFKJWAW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 437.54, ALogP 4.76, HBA 5, HBD 1, PSA 67.18, QED 0.55
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(OCc3ccccc3)cc2)nnc1-c1ccco1
InChIKey: JOVICWMEELTUTD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 434.52, ALogP 4.87, HBA 7, HBD 1, PSA 82.18, QED 0.38
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIKey: MBWKJWHSHBTSGC-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.26, ALogP 4.85, HBA 4, HBD 0, PSA 53.75, QED 0.58
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])o3)c2C(N)=O)C1.Cl
InChIKey: DHJZPZSPKUWRMG-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 350.36, ALogP 1.59, HBA 7, HBD 2, PSA 131.71, QED 0.64
Compound (SMILES): CCOc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC(=O)N(C)C
InChIKey: RKKCIYBDZMNHAJ-DHZHZOJOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.45, ALogP 4.18, HBA 6, HBD 0, PSA 94.8, QED 0.4
Compound (SMILES): CN(Cc1ccco1)S(=O)(=O)c1nnc(NC(=O)c2cccc(Cl)c2)s1
InChIKey: NGZVAMVDWKERAG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 412.88, ALogP 2.86, HBA 7, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): CC(C)C[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: IYOIJJWKFIBBFC-IRXDYDNUSA-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 494.63, ALogP 3.38, HBA 7, HBD 3, PSA 139.48, QED 0.42
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1OC
InChIKey: FHUOGXGTFVIQCK-LGMDPLHJSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.55, ALogP 3.72, HBA 7, HBD 1, PSA 80.76, QED 0.49
Compound (SMILES): CCN(C(=O)COC(=O)/C=C/c1cnc2ccccc2n1)c1ccccc1
InChIKey: KXPAQYFZRZBYLP-OUKQBFOZSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.4, ALogP 3.24, HBA 5, HBD 0, PSA 72.39, QED 0.5
Compound (SMILES): Cc1cccc2nc(-c3ccccn3)c(Nc3ccc(F)cc3)n12
InChIKey: JPSJJWRBXNNWCJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.36, ALogP 4.59, HBA 4, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): CN(C)c1nc2ccccc2c(N)c1-c1ccccc1.O=C(O)C(=O)O
InChIKey: LGAHWCUGMKYXKA-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 263.34, ALogP 3.55, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc1
InChIKey: PHBMLUCSAFXOPV-JXMROGBWSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.35, ALogP 4.27, HBA 4, HBD 1, PSA 85.13, QED 0.57
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(c3ccc(F)cc3)C21
InChIKey: JTHCYBASZXMCHA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.4, ALogP 4.16, HBA 4, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(Cl)cc3)[nH]c2c1-c1ccccc1
InChIKey: SJOCEMOUNGUKKP-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 335.79, ALogP 4.32, HBA 3, HBD 1, PSA 50.16, QED 0.59
Compound (SMILES): OC(COc1ccccc1)Cn1c2ccccc2c2ccccc21
InChIKey: DXYHCBLNHSIWFI-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 317.39, ALogP 4.23, HBA 3, HBD 1, PSA 34.39, QED 0.6
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)N(C)C)c(Cl)cc12
InChIKey: KNWZHZRCAOCXMF-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 323.78, ALogP 2.87, HBA 4, HBD 0, PSA 59.75, QED 0.79
Compound (SMILES): COc1cc(CNCCCCO)ccc1OCc1ccccc1F.Cl
InChIKey: POLJLFMQLVNNHC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 333.4, ALogP 3.28, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Cc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cs2)cc1
InChIKey: ZMCGCOHQGQCNTL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 466.54, ALogP 4.7, HBA 9, HBD 1, PSA 99.37, QED 0.39
Compound (SMILES): N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: YOBPVVQQTXGMLH-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 436.49, ALogP 2.14, HBA 8, HBD 1, PSA 106.52, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)CC(c1ccccc1)c1ccc(C)cc1O
InChIKey: PKYPEPKYXSPHNV-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 339.48, ALogP 4.87, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): Cc1cccc(-c2nc(CSCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(C)o2)c1
InChIKey: JWVSJCFGNGOQNH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.6, ALogP 4.26, HBA 7, HBD 0, PSA 68.04, QED 0.5
Compound (SMILES): Cc1ccc2c(c1C)NC(=O)C21NC(CC(N)=O)[C@H]2C(=O)N(c3sc4c(c3C#N)CCCC4)C(=O)[C@H]21
InChIKey: HTDWURKTYZHNCE-OANFGYCUSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.58, ALogP 1.92, HBA 7, HBD 3, PSA 145.39, QED 0.55
Compound (SMILES): COCCN1Cc2c(sc(C)c2C)N(C(=O)c2ccccc2)C1
InChIKey: AENIGPGDFFYHKZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 330.45, ALogP 3.43, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1
InChIKey: FCVWSQBLJNSMCF-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 326.4, ALogP 4.49, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2cccc3ccccc23)C1=O
InChIKey: LXZQVWGFWHPFEY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 377.42, ALogP 3.96, HBA 4, HBD 1, PSA 74.68, QED 0.7
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4cccnc4)cc23)cc1
InChIKey: XHIUGWIYYLIBEY-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 491.55, ALogP 6.15, HBA 6, HBD 1, PSA 82.57, QED 0.28
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccncc1
InChIKey: BZLJQQFQEUQGGW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 246.7, ALogP 2.92, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: YEKYYALHJMQDRC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.81, ALogP 3.8, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)CCN2C(=O)c3ccccc3Sc3ncccc32)c1
InChIKey: OHDZIOYSMWKYBN-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 405.48, ALogP 4.23, HBA 5, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): Cc1ccc(-n2nnnc2CCl)cc1
InChIKey: YFGUHVZSDWRLSR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 208.65, ALogP 1.71, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): CCC(Sc1nncn2c1cc1oc(C)cc12)C(=O)Nc1ccc(F)cc1
InChIKey: HQGMWDVPTKOAKG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.44, ALogP 4.43, HBA 6, HBD 1, PSA 72.43, QED 0.52
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)c1c(N)n(CC(C)C)c(=O)n(C)c1=O
InChIKey: NACPWEHVMXMKDT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.5, ALogP 1.63, HBA 10, HBD 1, PSA 131.21, QED 0.42
Compound (SMILES): CCN=C(S)NNC(=O)CSc1nc2ccccc2n1C
InChIKey: HEFMVHKKBJXDAX-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 323.45, ALogP 1.59, HBA 5, HBD 3, PSA 71.31, QED 0.26
Compound (SMILES): O=C(CCSc1ccc(Cl)cc1)N1CCCCCC1
InChIKey: VAGSHINATNLVMH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.85, ALogP 4.22, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1OC
InChIKey: APKOQCUSZOFHDO-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 513.55, ALogP 3.07, HBA 9, HBD 2, PSA 123.85, QED 0.31
Compound (SMILES): Cc1cnc(C(=O)Nc2ccccc2F)cn1
InChIKey: GKYXKCYNYGMLAF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 231.23, ALogP 2.18, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3nc4ccc(Cl)cc4c(=O)n3c2)CC1
InChIKey: LWEGULYBVXIHKB-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 414.85, ALogP 2.42, HBA 6, HBD 0, PSA 84.22, QED 0.6
Compound (SMILES): N=C(Cc1ccccc1)NOC(=O)c1cccc2ccccc12
InChIKey: VCIXBQMJQHSNKL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.35, ALogP 3.72, HBA 3, HBD 2, PSA 62.18, QED 0.44
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)C(C)c2ccon2)c1
InChIKey: DHRFQRVILZBOBJ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.47, ALogP 4.73, HBA 6, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): O=C(NC1CC1)c1cc2cc3ccccc3nc2s1
InChIKey: TVYBBQVMXWKPFN-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 = 45703 nM (pChEMBL 4.340000152587891)
Descriptors: MW 268.34, ALogP 3.34, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Oc1[nH]c2ccc(Br)cc2c1N=NC(S)=Nc1ccc(F)cc1
InChIKey: PSCATEPWKBMJOU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.24, ALogP 5.48, HBA 3, HBD 3, PSA 73.1, QED 0.23
Compound (SMILES): CCOc1ccccc1-c1nc(-c2ccc(NC(=O)Cc3ccccc3OC)cc2)no1
InChIKey: XVHCVPZPMZIXKS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.48, ALogP 4.99, HBA 6, HBD 1, PSA 86.48, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccc(C)c(C)c3)on2)cc1
InChIKey: LRSIZDQOQKDAGE-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 350.42, ALogP 4.67, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1
InChIKey: NHZCLCKMQKVEKR-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.46, ALogP 1.81, HBA 4, HBD 0, PSA 64.41, QED 0.85
Compound (SMILES): CCn1ccc(C(=O)Nc2ccccc2SC)n1
InChIKey: GUOULBGJUKMEJG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.35, ALogP 2.88, HBA 4, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)cc1
InChIKey: GENCRVSISOVUAD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.52, ALogP 0.52, HBA 6, HBD 3, PSA 115.97, QED 0.6
Compound (SMILES): COc1cccc(NC(=O)c2ccc3snnc3c2)c1
InChIKey: FBSWWXXJZMYTOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.33, ALogP 2.95, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1nnc(O)nc1NCC1CCCO1
InChIKey: HWEPUWLRTVAAPL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 210.24, ALogP 0.48, HBA 6, HBD 2, PSA 80.16, QED 0.75
Compound (SMILES): COc1cc(/C=C/C(=O)Oc2coc(CSc3ncccn3)cc2=O)cc(OC)c1OC
InChIKey: SRLCPABACGDAQQ-AATRIKPKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 456.48, ALogP 3.37, HBA 10, HBD 0, PSA 109.98, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(Cl)cc2Br)CC1
InChIKey: SFHNFLCODACMLF-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 439.74, ALogP 3.84, HBA 4, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): CCOc1ccc(CC(=O)Nc2c(C(=O)Nc3ccccc3)oc3ccccc23)cc1OCC
InChIKey: XOUVJRDKZVRDGN-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 458.51, ALogP 5.66, HBA 5, HBD 2, PSA 89.8, QED 0.34
Compound (SMILES): Cl.O=C(Nc1ccc(Br)cn1)c1ccc(Br)s1
InChIKey: KCMRKSAGXOSJTM-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6530 nM (pChEMBL 5.179999828338623)
Descriptors: MW 362.05, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.88