lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: LCFMMCZJLLMLQO-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.74, ALogP 4.37, HBA 4, HBD 0, PSA 55.5, QED 0.48
Compound (SMILES): COc1cccc(/C=N/n2c(N)nc3ccccc32)c1OC
InChIKey: YYALGRBIWHKNEH-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.33, ALogP 2.52, HBA 6, HBD 1, PSA 74.66, QED 0.75
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)CC(c3ccco3)CC2=O)c1-c1ccccc1
InChIKey: UVROYZCIPZHRDT-VBKFSLOCSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 3.99, HBA 5, HBD 2, PSA 87.99, QED 0.54
Compound (SMILES): COc1cccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)c1O
InChIKey: AIPRPVPORLDDEX-GXHLCREISA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 464.23, ALogP 2.67, HBA 9, HBD 2, PSA 145.02, QED 0.31
Compound (SMILES): CCc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1
InChIKey: XACCTLUDPKUWHC-JBBFUIBGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.44, ALogP 2.22, HBA 3, HBD 1, PSA 49.93, QED 0.94
Compound (SMILES): C/C(=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])o1
InChIKey: QQPQWJOBBVGHJA-STZFKDTASA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9843 nM (pChEMBL 5.010000228881836)
Descriptors: MW 379.37, ALogP 2.96, HBA 6, HBD 2, PSA 117.97, QED 0.39
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)c1O
InChIKey: UHURPZHHAJGWDK-AUEPDCJTSA-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 404.35, ALogP 3.37, HBA 6, HBD 2, PSA 88.74, QED 0.5
Compound (SMILES): Cn1cccc1/C=N/N1CCN(c2ccccc2)CC1
InChIKey: PRUIYDDWDVUGQS-SAPNQHFASA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 2.18, HBA 4, HBD 0, PSA 23.77, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: JRFSFYPJPILXHZ-REZTVBANSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.79, ALogP 2.19, HBA 6, HBD 2, PSA 113.7, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)s/c(=N/C(=O)c1cccs1)n2C
InChIKey: VFAXDRSABFWDBR-CCEZHUSRSA-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 288.4, ALogP 3.35, HBA 4, HBD 0, PSA 34.36, QED 0.68
Compound (SMILES): CN1C(=O)/C(=N\OC(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: DPJBCKVTUQFNDM-UZYVYHOESA-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 330.34, ALogP 3.38, HBA 4, HBD 0, PSA 58.97, QED 0.53
Compound (SMILES): Cc1cccc(/N=C/c2c(O)[nH]c3ccccc23)n1
InChIKey: CFEBLMAYLMVPOF-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.29, ALogP 3.33, HBA 3, HBD 2, PSA 61.27, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C(C=O)=N/Nc2ccc(F)cc2)cc1
InChIKey: ZWVCYHPXCDRGJR-XDJHFCHBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.29, ALogP 2.68, HBA 5, HBD 1, PSA 67.76, QED 0.29
Compound (SMILES): Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
InChIKey: HPVIHYSWSXQXDE-GIDUJCDVSA-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 = 19462.14 nM (pChEMBL 4.710000038146973)
Descriptors: MW 304.33, ALogP 1.52, HBA 6, HBD 5, PSA 110, QED 0.25
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: NYIZRKNBIHYHAN-MSUUIHNZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.46, ALogP 1.98, HBA 8, HBD 0, PSA 86.96, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc(Br)s2)[nH]n1
InChIKey: ZMKRMFVGLSCANA-SSDVNMTOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.37, ALogP 4.47, HBA 6, HBD 2, PSA 87.96, QED 0.33
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(O)c2)n1
InChIKey: IWTUVLPQXNFPEE-CAOOACKPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.35, ALogP 1.59, HBA 9, HBD 5, PSA 127.58, QED 0.3
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1
InChIKey: CDGPPGCEYYZDBQ-PCLIKHOPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 3.82, HBA 5, HBD 2, PSA 59.3, QED 0.67
Compound (SMILES): COc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIKey: SKIPNWLPMRDSBV-LFYBBSHMSA-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 282.35, ALogP 1.59, HBA 6, HBD 1, PSA 62.13, QED 0.67
Compound (SMILES): C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: DLHMCIUODGPYLY-ZMFRSBBQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 23396 nM (pChEMBL 4.630000114440918)
Descriptors: MW 496.8, ALogP 5.6, HBA 4, HBD 2, PSA 87.63, QED 0.34
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1cccs1
InChIKey: NRQAYODBARNDDA-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 292.43, ALogP 3.56, HBA 6, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): COc1ccccc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1
InChIKey: KGYVKILQXKVWIJ-GZTJUZNOSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16910 nM (pChEMBL 4.769999980926514)
Descriptors: MW 314.39, ALogP 2.06, HBA 7, HBD 1, PSA 65.88, QED 0.65
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIKey: KMJDEFIDCSNYPH-MDWZMJQESA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.29, ALogP 2.42, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): COc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc(C(C)(C)C)cc2)cc1OC
InChIKey: RNYKMRRVFTVVBZ-QFEZKATASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.49, ALogP 4.16, HBA 5, HBD 2, PSA 88.6, QED 0.48
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc(Cl)s2)sc2cc(C)ccc21
InChIKey: MNQDQLMXRCEKKJ-VLGSPTGOSA-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 380.88, ALogP 3.64, HBA 6, HBD 0, PSA 60.66, QED 0.65
Compound (SMILES): CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)c1O
InChIKey: FSXPCAAXMNMTJG-UDWIEESQSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 392.48, ALogP 2.66, HBA 7, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): O=C(N/N=C\c1ccc(Sc2ccccn2)o1)c1cccc(Br)c1
InChIKey: IREZQEIPLSGOCU-JAIQZWGSSA-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 402.27, ALogP 4.35, HBA 5, HBD 1, PSA 67.49, QED 0.51
Compound (SMILES): N#C/C(=N\Nc1ccccc1)C(N)=S
InChIKey: XUOXEDOPLLUZBF-MDWZMJQESA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 204.26, ALogP 1.26, HBA 4, HBD 2, PSA 74.2, QED 0.44
Compound (SMILES): O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)C1COc2ccccc2O1
InChIKey: BWPOABBYLSXFRE-NOVSXIJHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.33, ALogP 2.55, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)S/C1=N/c1nccs1
InChIKey: MUXUEEBRPXRRHT-UUPFABHOSA-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 426.48, ALogP 2.73, HBA 7, HBD 1, PSA 103.17, QED 0.58
Compound (SMILES): N/C(=N\N=C\c1ccc(O)cc1)c1nonc1N
InChIKey: CWLYKZIFHIAKNF-WLRTZDKTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.23, ALogP 0.1, HBA 7, HBD 3, PSA 135.91, QED 0.4
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1cccs1
InChIKey: QDNYQUMEJABBKM-BQYQJAHWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 272.33, ALogP 2.66, HBA 4, HBD 2, PSA 72.19, QED 0.65
Compound (SMILES): COc1ccc(-c2c/c(=N\C(CC(C)C)C(=O)O)c3cc(C)ccc3o2)cc1
InChIKey: DCMJHVDYYQLBFE-LYBHJNIJSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 4.82, HBA 4, HBD 1, PSA 72.03, QED 0.67
Compound (SMILES): Cc1cccc(/C=N/NC(=O)C(C)Nc2cccc3ccccc23)n1
InChIKey: SOAGHVVXWUSYSB-FYJGNVAPSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3777 nM (pChEMBL 5.420000076293945)
Descriptors: MW 332.41, ALogP 3.49, HBA 4, HBD 2, PSA 66.38, QED 0.56
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O
InChIKey: CJJFNGJRCGJKJP-ZVHZXABRSA-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 401.47, ALogP 3.74, HBA 7, HBD 1, PSA 85.3, QED 0.52
Compound (SMILES): COc1cc(/C=N/Nc2ccc(C)cc2)cc(Br)c1O.Cl
InChIKey: YSIISRCGXGRKFH-WWIHJBQESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.2, ALogP 3.92, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1
InChIKey: ZCYRABKIGMKRBI-LVZFUZTISA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.45, ALogP 4.4, HBA 5, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): COc1cc(/C=N/N=C2/C(=O)Nc3ccccc32)cc(OC)c1O
InChIKey: FHXJMTSRDQRRCZ-GIJQJNRQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.32, ALogP 2.18, HBA 6, HBD 2, PSA 92.51, QED 0.67
Compound (SMILES): CCOC(=O)C(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: UGCIJWMHXLSZSU-ZROIWOOFSA-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 324.29, ALogP 2.49, HBA 8, HBD 1, PSA 136.97, QED 0.35
Compound (SMILES): Cc1ccsc1/C=N/Nc1ncc(Cl)cc1Cl
InChIKey: QQUJYZVNAWLXNP-GIDUJCDVSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.19, ALogP 4.2, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: KWPFCUBSHONXMQ-OMCISZLKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccco2)nc1-c1cccs1
InChIKey: VIJLSWRYLBYSJX-NVNXTCNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 3.87, HBA 7, HBD 2, PSA 79.52, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)ccc1O
InChIKey: IKNDYKIMADXRFU-RQZCQDPDSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  44860 nM (pChEMBL 4.3480000495910645)
Descriptors: MW 345.38, ALogP 2.42, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)o1
InChIKey: UFPPTMYOHYTKTC-RCCKNPSSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 428.5, ALogP 3.58, HBA 10, HBD 1, PSA 125.82, QED 0.42
Compound (SMILES): C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(=O)O)cc2)cc1OCC
InChIKey: VHZBDPMZKBVGLS-CIAFOILYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 419.28, ALogP 4.56, HBA 5, HBD 2, PSA 80.15, QED 0.35
Compound (SMILES): CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)cc1
InChIKey: RNSWRCPMFKAFSC-UXEFFTOFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.38, ALogP 3.32, HBA 6, HBD 1, PSA 63.02, QED 0.75
Compound (SMILES): COc1ccc(Cc2nnc(N/N=C/c3ccccc3O)nc2O)cc1OC
InChIKey: HNDKVDKUPQTCKF-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 381.39, ALogP 2.34, HBA 9, HBD 3, PSA 121.98, QED 0.42
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: YOJIHZDMXCCNAY-VCHYOVAHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.36, ALogP 1.89, HBA 6, HBD 3, PSA 104.53, QED 0.49
Compound (SMILES): C/C(=N\OC(=O)c1ccc(Br)cc1)c1ccccn1
InChIKey: MCKJRILDSVIIPC-LICLKQGHSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 3.43, HBA 4, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C/C=C(/O)c2cccc3ccccc23)c(Br)c1
InChIKey: SKZVDQQBQYFUBO-WOEXBRBNSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.23, ALogP 5.81, HBA 4, HBD 1, PSA 75.73, QED 0.26
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)o1
InChIKey: JQZACSJTVRZTBZ-SCDVKCJHSA-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 = 3471 nM (pChEMBL 5.460000038146973)
Descriptors: MW 438.23, ALogP 3.52, HBA 8, HBD 2, PSA 135.79, QED 0.34
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: IGIJYSJRSGLAGQ-DHRITJCHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 448.48, ALogP 3.32, HBA 6, HBD 3, PSA 124.23, QED 0.38
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccs1
InChIKey: IEXVIZYMDZIMLI-OQLLNIDSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 285.4, ALogP 3.78, HBA 5, HBD 1, PSA 30.18, QED 0.58
Compound (SMILES): Cc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1C
InChIKey: MPCUQHIXOGXGKI-LVWGJNHUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.53, ALogP 4.75, HBA 6, HBD 0, PSA 48, QED 0.48
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIKey: KOYGLTLBUXYMNL-AFUMVMLFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3141 nM (pChEMBL 5.5)
Descriptors: MW 474.53, ALogP 3.89, HBA 11, HBD 2, PSA 120.6, QED 0.27
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2cccc(F)c2)cc1.O=S(=O)(O)O
InChIKey: NVZUMAIXPLCDQJ-QOVZSLTQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.25, ALogP 2.97, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): CCCC/C(=N\c1ccc(N)cc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
InChIKey: LSOXQELUAOQYEX-HZHRSRAPSA-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 372.47, ALogP 4.13, HBA 6, HBD 2, PSA 101.98, QED 0.44
Compound (SMILES): CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: VGGCOZIFLBHMBZ-BWJHVJOTSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.35, ALogP 1.78, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): Cc1cc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c(C)n1-c1ccccc1
InChIKey: IDGMVEGBYYRCQP-ZVBGSRNCSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 351.37, ALogP 2.82, HBA 8, HBD 2, PSA 124.26, QED 0.41
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC1CCCCC1)C2c1ccc(N(C)C)cc1
InChIKey: PYAFGMDQCGMELX-WEMUOSSPSA-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 480.61, ALogP 5.08, HBA 7, HBD 1, PSA 88.43, QED 0.36
Compound (SMILES): CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: HGDFCODWMVUDAB-GZTJUZNOSA-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 335.38, ALogP 2.97, HBA 6, HBD 1, PSA 85.19, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2
InChIKey: XEQQXDGJVCIHHN-OVCLIPMQSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 3.07, HBA 5, HBD 0, PSA 73.96, QED 0.49
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cc(Br)c(OC)cc1OC
InChIKey: OWZRLLMPBDDLLW-VIZOYTHASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 371.26, ALogP 2.79, HBA 7, HBD 1, PSA 61.53, QED 0.65
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: VMWKQCFGKFPEJS-SAPNQHFASA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 1465.21 nM (pChEMBL 5.829999923706055)
Descriptors: MW 360.37, ALogP 3.41, HBA 7, HBD 1, PSA 111.26, QED 0.37
Compound (SMILES): CC1=C(C)/C(=N/OC(=O)c2cccc([N+](=O)[O-])c2)C=CC1=O
InChIKey: XWZPYAHUXBLVSY-DTQAZKPQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.27, ALogP 2.58, HBA 6, HBD 0, PSA 98.87, QED 0.37
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1
InChIKey: OCWHGFWNJZZMRV-ZMOGYAJESA-N
Target: Protein phosphatase EYA2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00167
Assay: Inhibition of GST-fused human Eya2 ED (253 to 538 residues) expressed in Escherichia coli pre-incubated for 10 mins before phosphorylated H2AX peptide substrate addition and further incubated for 40 mins by malachite green-based secondary phosphatase assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 420.81, ALogP 4.68, HBA 6, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: ISXXWOJACIZOJW-AWNIVKPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 1.74, HBA 7, HBD 1, PSA 61.53, QED 0.68
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2[N+](=O)[O-])nc(-n2nc(C)cc2C)n1
InChIKey: ZCVXYSHXJFVMBL-VCHYOVAHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.37, ALogP 2.94, HBA 8, HBD 1, PSA 111.13, QED 0.43
Compound (SMILES): Clc1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: URWJOLJIEQWFAG-LZYBPNLTSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.71, ALogP 3.51, HBA 4, HBD 1, PSA 42.85, QED 0.69
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIKey: BTDUZNAUJSTJOU-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.38, ALogP 2.68, HBA 6, HBD 0, PSA 88.28, QED 0.45
Compound (SMILES): Br.O=C(CN1CCS/C1=N/Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: RBTNUYUHWMJLBD-KPJFUTMLSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.87, ALogP 4.13, HBA 3, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): Fc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: YZTCCYCTSVSZAJ-OVCLIPMQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.38, ALogP 3.32, HBA 6, HBD 1, PSA 43.07, QED 0.6
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3N3CCCC3)cc2)cc1
InChIKey: HYIFELIPJMXJCH-NJZRLIGZSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 572.69, ALogP 4.74, HBA 8, HBD 2, PSA 117.92, QED 0.21
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2cc(-c3cccn3C)[nH]n2)c1O
InChIKey: MCGWOUISYSTMOT-YBFXNURJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 353.38, ALogP 2.28, HBA 6, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: YPHLIIOUWDBJDG-MZJWZYIUSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of procaspase-3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 85267 nM (pChEMBL 4.068999767303467)
Descriptors: MW 437.46, ALogP 4.18, HBA 5, HBD 3, PSA 102.23, QED 0.32
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(C)o1
InChIKey: SNVBSPWDZNXMIF-OQLLNIDSSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.78, ALogP 2.85, HBA 6, HBD 1, PSA 114.81, QED 0.5
Compound (SMILES): CC(/C=N/n1c(S)nnc1COc1ccccc1)=C\c1ccccc1
InChIKey: VDGBZRCQDJMNNV-HIBZGYDWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.45, ALogP 4.08, HBA 6, HBD 1, PSA 52.3, QED 0.54
Compound (SMILES): CN1CCc2c(sc(/N=C/c3c[nH]c4ccccc34)c2C(N)=O)C1
InChIKey: UVLUETGYXKQLMD-ZVBGSRNCSA-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 338.44, ALogP 3.07, HBA 4, HBD 2, PSA 74.48, QED 0.72
Compound (SMILES): CN1Cc2c(c(C#N)c(N)n(C)c2=S)CC1(C)C
InChIKey: RFFCNHNTTKNPRR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.38, ALogP 1.97, HBA 5, HBD 1, PSA 57.98, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: PTIJHEQVUMRYGO-UDWIEESQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.42, ALogP 4.06, HBA 4, HBD 2, PSA 70.14, QED 0.43
Compound (SMILES): CCCOc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: OYQUEZDYUXWBTP-WOJGMQOQSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 374.42, ALogP 3.41, HBA 6, HBD 3, PSA 109.02, QED 0.29
Compound (SMILES): CN(C)/C=N/c1[nH]cc2c3ccccc3nc-2c1C#N
InChIKey: NKDOZWDRPSMVGN-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.3, ALogP 2.76, HBA 3, HBD 1, PSA 68.07, QED 0.57
Compound (SMILES): COCc1cc(C)n(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)c1C#N
InChIKey: DABYXMOPEQALDL-NSKAYECMSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 24750 nM (pChEMBL 4.610000133514404)
Descriptors: MW 482.88, ALogP 2.94, HBA 8, HBD 2, PSA 146.92, QED 0.37
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1OC(F)(F)C(F)F
InChIKey: CFIIRPWJWYGFOE-LIMNOBDPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.75, ALogP 3.37, HBA 5, HBD 3, PSA 100.02, QED 0.28
Compound (SMILES): CCOc1ccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)cc1
InChIKey: SFGRDGYJWBYRHV-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.32, ALogP 0.85, HBA 7, HBD 2, PSA 97.61, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)s1)c1ccc(NS(=O)(=O)c2cccs2)cc1
InChIKey: UZBMFOLNERQZSU-KGENOOAVSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.61, ALogP 3.21, HBA 8, HBD 2, PSA 100.1, QED 0.4
Compound (SMILES): Cc1ccc(C)c(-c2csc(N/N=C/c3ccco3)n2)c1
InChIKey: ZKXIQMURDXKOIL-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 297.38, ALogP 4.47, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)cc([N+](=O)[O-])c1O
InChIKey: JXAZPVQRTHQWHL-IPPBACCNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 531.53, ALogP 3.78, HBA 8, HBD 4, PSA 168.18, QED 0.14
Compound (SMILES): Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1nc2ccccc2s1
InChIKey: QAGYGSLBDCVOGB-UFFVCSGVSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 402.31, ALogP 5.54, HBA 6, HBD 1, PSA 55.1, QED 0.36
Compound (SMILES): C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1
InChIKey: YXAMHJJLAKTZDQ-MHWRWJLKSA-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 238.29, ALogP 3.53, HBA 3, HBD 1, PSA 37.52, QED 0.39
Compound (SMILES): Oc1cccc(/C=N/NC(=S)Nc2cccnc2)c1O
InChIKey: HXIMYTSGBYXOQJ-VIZOYTHASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  1834 nM (pChEMBL 5.736999988555908)
Descriptors: MW 288.33, ALogP 1.81, HBA 5, HBD 4, PSA 89.77, QED 0.3
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(C(=O)O)cc3)C(=O)c3ccccc32)cc1
InChIKey: OQGQFSTZZPLSSR-HPNDGRJYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57