lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC1CCN(Cc2ccccc2)CC1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: PHLFBDFXMZAERV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.45, ALogP 1.57, HBA 5, HBD 1, PSA 72.96, QED 0.64
Compound (SMILES): O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1cccc(Cl)c1
InChIKey: ITLUYDGTWIHJJC-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.91, ALogP 4.8, HBA 4, HBD 3, PSA 73.47, QED 0.53
Compound (SMILES): O=C(NC1CCCCC1)c1cccc(COCC(F)(F)F)c1
InChIKey: BSNMCBNRQQVMIR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.34, ALogP 3.83, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccccc1NC(=O)C1CCN(c2ncccn2)CC1
InChIKey: RJZTXFDHNARJHS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.51, ALogP 1.6, HBA 7, HBD 2, PSA 99.69, QED 0.73
Compound (SMILES): Cn1c(CCN2CCCCC2)nc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: SDBWRVJCURSACG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.98, ALogP 4.06, HBA 5, HBD 1, PSA 67.23, QED 0.64
Compound (SMILES): CCOC(=S)SCC(=O)N1CCc2ccccc2C1C1C(=O)CCCC1=O
InChIKey: DQVISPBCOWEEQA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.54, ALogP 3.11, HBA 6, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): Cc1cc(C)c2cc(C(=O)Nc3ccc4c(c3)OCO4)[nH]c2c1
InChIKey: WYGFMJLEHVBHLH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 3.77, HBA 3, HBD 2, PSA 63.35, QED 0.76
Compound (SMILES): CC(C)(CCO)N=C(S)NC1CC2C=CC1C2
InChIKey: BHQXQRWITRWDKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.4, ALogP 1.99, HBA 2, HBD 3, PSA 44.62, QED 0.31
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(=O)c1cccc2ccccc12
InChIKey: BBXNTNWMRQJGOF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.75, HBA 4, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIKey: QBVMWEZTVHBLFI-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 467.98, ALogP 2.33, HBA 6, HBD 0, PSA 79.39, QED 0.62
Compound (SMILES): CN(C(=O)c1ccco1)c1nnc(C23CC4CC(CC(C4)C2)C3)s1
InChIKey: ATTHGTJSCNWOML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.45, ALogP 3.88, HBA 5, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): CCOc1ccc(C(=O)NCC(=O)OCC(=O)N2CCC(C)CC2)cc1
InChIKey: KWXLSRFDFFPUFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.43, ALogP 1.62, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cnccn3)ccc2N2CCCC2)cc1
InChIKey: VKOOLMPIRACZLV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.52, ALogP 3.14, HBA 7, HBD 2, PSA 113.52, QED 0.56
Compound (SMILES): Cc1ccn2cc(CNS(=O)(=O)c3ccc(Cl)s3)nc2c1
InChIKey: ZWIWXNQNQZCESK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 341.85, ALogP 2.84, HBA 5, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=C1SC(SCc2ccccc2)=N/C1=C\c1ccco1
InChIKey: WDVHBVGZJCFUEG-LCYFTJDESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.39, ALogP 4.18, HBA 5, HBD 0, PSA 42.57, QED 0.8
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1
InChIKey: ATYOONDUAGWNBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.36, ALogP 3.57, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): OCC(CBr)(CBr)CBr
InChIKey: QEJPOEGPNIVDMK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.84, ALogP 2.15, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(S)n2Cc2ccccc2)c1)N1CCOCC1
InChIKey: WKIXIDMEULPYHT-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.53, ALogP 2.3, HBA 7, HBD 1, PSA 77.32, QED 0.65
Compound (SMILES): CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: DSJMHKHUIJRJNR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 2.87, HBA 6, HBD 1, PSA 87.62, QED 0.75
Compound (SMILES): CCCNC(=O)Cn1c(=O)cnc2ccccc21
InChIKey: OHIJYWBTTLVNPZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.28, ALogP 0.92, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): CN1C(=S)SC(N(O)C(=O)Nc2ccc(Cl)c(Cl)c2)C1(C)C
InChIKey: FEUMNJAZKJWHIJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.32, ALogP 4.28, HBA 4, HBD 2, PSA 55.81, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1C
InChIKey: GETAXTMJUZXROZ-XKZIYDEJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.51, ALogP 3.46, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): CCOC(=O)C(=O)Nc1cc(Cl)ccc1C
InChIKey: WRTPKIYVZUEXRX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.67, ALogP 2.15, HBA 3, HBD 1, PSA 55.4, QED 0.64
Compound (SMILES): CCN(CC)C(=O)c1csc(Nc2ccc(C)cc2)n1
InChIKey: IMTVMNYHZDXPGX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.4, ALogP 3.68, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)C2)CC1
InChIKey: WUABRUKHYQRENK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.99, ALogP 3.82, HBA 6, HBD 0, PSA 79.12, QED 0.66
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)NCC1CCCO1
InChIKey: PQLTVWAQWONOIH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.44, ALogP 3.35, HBA 5, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: OQAFDLPAPSSOHY-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 398.48, ALogP 3.21, HBA 5, HBD 1, PSA 75.68, QED 0.52
Compound (SMILES): COc1cc(C2NC(=O)NC(C)=C2C(=O)OCc2ccc(C)cc2)cc(OC)c1O
InChIKey: ZIZXDBRKVGVWJE-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 412.44, ALogP 3.09, HBA 6, HBD 3, PSA 106.12, QED 0.63
Compound (SMILES): COc1ccc(C(=O)O)cc1N1C(=O)Nc2ccccc2N1O
InChIKey: NSEOSOQAXYQHOQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.29, ALogP 2.56, HBA 5, HBD 3, PSA 102.34, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(CSCc2ccccc2F)s1
InChIKey: JRQAPZZAWWKLHC-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 339.46, ALogP 4.1, HBA 5, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CN(Cc1cccnc1)Cc1c(C(=O)N2CCc3ccccc3C2)nc2ccc(Cl)cn12
InChIKey: XSJQATIQFPJRKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.95, ALogP 4.21, HBA 5, HBD 0, PSA 53.74, QED 0.46
Compound (SMILES): O=C(c1ccc(N2CCN(C3CC(=O)N(Cc4cccs4)C3=O)CC2)cc1)c1cccnc1
InChIKey: CCAIMBPRSDDPNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 460.56, ALogP 2.82, HBA 7, HBD 0, PSA 73.82, QED 0.42
Compound (SMILES): CCN(CC(=O)Nc1sc2c(c1C#N)CCC(C)C2)CC(=O)NC1CCS(=O)(=O)C1
InChIKey: RMCIQECYKSOXBV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.6, ALogP 1.31, HBA 7, HBD 2, PSA 119.37, QED 0.64
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(O)nc2)CC1
InChIKey: POCZRBFLZSHNOW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.31, ALogP -0.28, HBA 5, HBD 1, PSA 73.74, QED 0.79
Compound (SMILES): Cc1sc2ncnc(SCC(=O)c3cccs3)c2c1C
InChIKey: AORGNQYBQYBVCN-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.46, ALogP 4.34, HBA 6, HBD 0, PSA 42.85, QED 0.41
Compound (SMILES): NC(=O)CC(NC(=O)Cc1cccc2ccccc12)c1ccc(NCC2CC2)c([N+](=O)[O-])c1
InChIKey: JTFJDWQPBJWCRF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 446.51, ALogP 3.85, HBA 5, HBD 3, PSA 127.36, QED 0.32
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N3CCC(C)CC3)n2)o1
InChIKey: DZOLQGGGRNWAPP-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 289.34, ALogP 1.5, HBA 6, HBD 0, PSA 77.05, QED 0.86
Compound (SMILES): CC1(C)C2CCC1(C)C(OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2.[Cl-]
InChIKey: CCYHFFLMFJKPSR-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.57, ALogP 4.17, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(CNC(=O)C34CC5CC(CC(C5)C3)C4)n2-c2ccc(F)cc2)cc1
InChIKey: BIYBHHXNVRKHQL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 533.67, ALogP 5.28, HBA 6, HBD 2, PSA 88.91, QED 0.38
Compound (SMILES): COc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2OC)cc1
InChIKey: GSAMXTNIHSSWRM-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 = 12493.2 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.46, ALogP 3.51, HBA 8, HBD 1, PSA 84.99, QED 0.6
Compound (SMILES): O=C(NC(NC(S)=Nc1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccco1
InChIKey: OQBWQDBANSEVKC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.7, ALogP 3.61, HBA 4, HBD 4, PSA 103.93, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1O
InChIKey: QGNDYBPIZJPDMN-QPJJXVBHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.31, ALogP 3.51, HBA 5, HBD 1, PSA 89.67, QED 0.39
Compound (SMILES): CCn1c(=O)n(CCOC)c(=O)c2c3c(sc21)CCCC3
InChIKey: UOMWMOACWQIJTE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 308.4, ALogP 1.77, HBA 6, HBD 0, PSA 53.23, QED 0.86
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccc(C(C)C)cc1
InChIKey: QKHRKUGCZJQDQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.58, ALogP 3.93, HBA 4, HBD 1, PSA 86.37, QED 0.61
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1
InChIKey: RUSRBPZHGVCHAL-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 418.52, ALogP 3.28, HBA 5, HBD 1, PSA 84.94, QED 0.75
Compound (SMILES): Clc1ccc(CN2CCN(c3ncccn3)CC2)cc1
InChIKey: VFBKWRDWFCQRHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 288.78, ALogP 2.45, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])n1cnc2ccccc21
InChIKey: XRLGZFHCFKKCQR-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 312.24, ALogP 2.54, HBA 7, HBD 0, PSA 121.17, QED 0.54
Compound (SMILES): O=C(Cc1ccccc1)NNC(=S)NC(=O)c1cccnc1
InChIKey: AHHDMDRBCWSCGS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.37, ALogP 0.96, HBA 4, HBD 3, PSA 83.12, QED 0.58
Compound (SMILES): O=C(c1[nH]nc2c1CCc1ccccc1-2)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: QTZBAQKHKZFAFU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 416.48, ALogP 2.86, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CCC1CCCCN1C(=O)CCCc1ccccc1
InChIKey: DILNABHPCIRKMY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.39, ALogP 3.8, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1C
InChIKey: VHUUDKNJKGEWTN-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 475.57, ALogP 2.14, HBA 6, HBD 1, PSA 116.85, QED 0.51
Compound (SMILES): CCCCCCOc1ccc(NC(=O)CC2C(=O)N(CC)C(=S)N2Cc2ccco2)cc1
InChIKey: ISOUVWYQYOIPMJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.6, ALogP 4.59, HBA 5, HBD 1, PSA 75.02, QED 0.37
Compound (SMILES): CC(C)c1ccc(NC(=O)NC2CCN(CC(=O)Nc3cccc4ccccc34)CC2)cc1
InChIKey: RXWUPUDUCHEETG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.58, ALogP 5.19, HBA 3, HBD 3, PSA 73.47, QED 0.49
Compound (SMILES): CCc1nc2oc3cc(OC)ccc3c(=O)c2c(=O)n1-c1ccccc1
InChIKey: XSDNBILUQNKMFB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.36, ALogP 3.06, HBA 6, HBD 0, PSA 74.33, QED 0.53
Compound (SMILES): CCCN1C(=O)C2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCOC)c2ccccc21
InChIKey: GSZFYXPIHAHVFH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.53, ALogP 2.98, HBA 7, HBD 1, PSA 105.61, QED 0.45
Compound (SMILES): Cc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4[nH]c(O)nc4c3)C2=O)cc1
InChIKey: DTPVIDNSXOFSNE-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 = 5252.3 nM (pChEMBL 5.28000020980835)
Descriptors: MW 393.4, ALogP 1.98, HBA 5, HBD 4, PSA 127.42, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCc2ccco2)ccc1F
InChIKey: SZZDUYJMHPVCHO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.47, ALogP 0.9, HBA 6, HBD 2, PSA 117.95, QED 0.65
Compound (SMILES): CCN1CCc2c(sc(NC(=O)C3COc4ccccc4O3)c2C(N)=O)C1.Cl
InChIKey: BBPRGSMMSZTVBU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 387.46, ALogP 2, HBA 6, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): COc1ccc(CCNc2oc(-c3ccc(C)cc3)nc2C#N)cc1OC
InChIKey: ZRODUQBCCKLIMP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 4.19, HBA 6, HBD 1, PSA 80.31, QED 0.68
Compound (SMILES): Nc1nc(CN2CCN(C(=O)c3ccco3)CC2)nc(Nc2cccc(Cl)c2)n1
InChIKey: AUVGTRZWDNHQCT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.87, ALogP 2.4, HBA 8, HBD 2, PSA 113.41, QED 0.66
Compound (SMILES): Cc1cc(Nc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
InChIKey: USWLXUDNTHRBHJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.36, ALogP 2.9, HBA 7, HBD 1, PSA 73.45, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2-c2ccccc2C)no1
InChIKey: AIJXENIASDJLKH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 492.59, ALogP 4.03, HBA 10, HBD 1, PSA 107.84, QED 0.34
Compound (SMILES): C/C=C/c1ccc(OCC(O)CN2CCCCC2CC)c(OC)c1
InChIKey: RMLSCLDYNFVBCY-XBXARRHUSA-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 333.47, ALogP 3.73, HBA 4, HBD 1, PSA 41.93, QED 0.79
Compound (SMILES): Cc1cc(C)n2c3c(c(C#N)c2n1)CC(C)(C)OC3
InChIKey: ZTHCFLNBWBCBQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.32, ALogP 2.67, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: YVLKLLZMZVNHQI-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 486.49, ALogP 2.88, HBA 5, HBD 1, PSA 74.65, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)CCN2C(=O)c3ccccc3C2=O)s1
InChIKey: OEQUQVOOXHGUKR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.37, ALogP 1.73, HBA 6, HBD 1, PSA 92.26, QED 0.84
Compound (SMILES): CCc1nn(CC(=O)NCCCN2CCc3ccccc3C2)c(=O)c2cc3sccc3n12
InChIKey: QXBMAEJNVVWELD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 2.84, HBA 7, HBD 1, PSA 71.64, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)cc1O
InChIKey: XXIIDARBNMZFEH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.22, ALogP 1.14, HBA 5, HBD 1, PSA 75.84, QED 0.6
Compound (SMILES): Nc1ccnn1C1CCNCC1
InChIKey: ASLYKKYZWBQKLZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 166.23, ALogP 0.39, HBA 4, HBD 2, PSA 55.87, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)cn2ccccc12
InChIKey: IZOLBHAYHCRRHJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.31, ALogP 3.69, HBA 5, HBD 0, PSA 73.85, QED 0.42
Compound (SMILES): N#CCC(=O)NNC(=S)NC1CCCC1
InChIKey: XZGBOQVOBVYLTM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.3, ALogP 0.34, HBA 3, HBD 3, PSA 76.95, QED 0.47
Compound (SMILES): CC(C)c1nnc(NC(=O)CCS(=O)(=O)Cc2ccccc2)s1
InChIKey: BXGGNWBQXDYEIK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.47, ALogP 2.61, HBA 6, HBD 1, PSA 89.02, QED 0.83
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2sccc2C)CC(=O)N1
InChIKey: GSGGFLGASRVZED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 322.41, ALogP 2.3, HBA 6, HBD 1, PSA 79.19, QED 0.86
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccco1)n2Cc1ccccc1Cl
InChIKey: YGEQRNDWXFPOGJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 6284.2 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.81, ALogP 2.33, HBA 7, HBD 2, PSA 97.85, QED 0.55
Compound (SMILES): Cc1cc(C)n2ncc(C(=N)NOC(=O)c3ccccc3F)c2n1
InChIKey: MEYBRRDRZNYOBF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 327.32, ALogP 2.17, HBA 6, HBD 2, PSA 92.37, QED 0.43
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCCc2ccccc21
InChIKey: LEZNSIJLAKWBGL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.42, ALogP 4.01, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Cc1cc(C(=O)CN2CCC(C)CC2)c(C)n1-c1ccc(F)cc1
InChIKey: JZCVNTHDAGQJFQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.43, ALogP 4.15, HBA 3, HBD 0, PSA 25.24, QED 0.79
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
InChIKey: ZJZCDACAWDVYAW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.33, ALogP 2.39, HBA 7, HBD 1, PSA 124.84, QED 0.25
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(NCCCn3ccnc3)cc(C)nc21
InChIKey: QFYDYEWOLWUWAN-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 335.42, ALogP 2.9, HBA 7, HBD 1, PSA 72.93, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)cc1
InChIKey: AVQRHXXOEUDDOP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 417.44, ALogP 4.72, HBA 3, HBD 3, PSA 87.3, QED 0.56
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\NCc3ccco3)C(=O)NC2=S)cc1C
InChIKey: SPJYLRRTYFEXLX-GDNBJRDFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 2.32, HBA 5, HBD 2, PSA 74.58, QED 0.5
Compound (SMILES): COc1ccccc1-n1c(S)nnc1CNC(=O)c1ccco1
InChIKey: BRGRFCYURSCDNQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 330.37, ALogP 2.09, HBA 7, HBD 2, PSA 82.18, QED 0.7
Compound (SMILES): CCCn1c(N)c(N(CCOC)C(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)[nH]c1=O
InChIKey: ZCAKQXZSWGBHJI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 463.49, ALogP 2.63, HBA 8, HBD 2, PSA 136.45, QED 0.41
Compound (SMILES): O=C1/C(=C/c2ccccc2)NC(=S)N1CCCn1ccnc1
InChIKey: NJHXMJNYZDCUGW-KAMYIIQDSA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.4, ALogP 2.03, HBA 4, HBD 1, PSA 50.16, QED 0.68
Compound (SMILES): NC(=O)C1CCN(c2oc(/C=C/c3ccccc3)nc2S(=O)(=O)c2ccccc2)CC1
InChIKey: OATFGDKCCDRNQN-VAWYXSNFSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 437.52, ALogP 3.38, HBA 6, HBD 1, PSA 106.5, QED 0.63
Compound (SMILES): COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2cc(C)ccn2)ccc1O
InChIKey: GKNCBQAUZHEXLO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 442.47, ALogP 4.58, HBA 6, HBD 1, PSA 92.87, QED 0.5
Compound (SMILES): Cc1nnc(S)c2nn(-c3ccccc3F)c(C)c12
InChIKey: JUHZXNZQUIPTPX-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 274.32, ALogP 2.86, HBA 5, HBD 1, PSA 43.6, QED 0.69
Compound (SMILES): COCc1c(C#N)c(NCCc2ccc(F)cc2)nc(C)c1[N+](=O)[O-]
InChIKey: MAENLDDJCZCXIH-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 344.35, ALogP 3.11, HBA 6, HBD 1, PSA 101.08, QED 0.61
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccco3)cs2)n1
InChIKey: ZYJFPYFQAUUEJB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.36, ALogP 3.46, HBA 5, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1
InChIKey: HRTSJPMAZCFFQK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 415.93, ALogP 4.78, HBA 4, HBD 3, PSA 70.23, QED 0.54