lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)C1CCC(=O)N1Cc1ccccc1Cl
InChIKey: BFJNCCJWDKWYPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.69, ALogP 4.78, HBA 2, HBD 1, PSA 49.41, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCCCC1
InChIKey: DOFAPARIUADDKR-ZHACJKMWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.37, ALogP 3.92, HBA 3, HBD 1, PSA 45.48, QED 0.87
Compound (SMILES): NC(=O)C1=C[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](OCCCCO)O1
InChIKey: UPEIICJDVPMDME-SWLSCSKDSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.34, ALogP 2.69, HBA 4, HBD 2, PSA 81.78, QED 0.73
Compound (SMILES): Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1
InChIKey: XNLVCNUZHVACPF-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 387.39, ALogP 4.82, HBA 6, HBD 0, PSA 78.63, QED 0.37
Compound (SMILES): CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)nc1C
InChIKey: XJJADHBSSFLUTO-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 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.48, ALogP 2.13, HBA 7, HBD 1, PSA 105.67, QED 0.75
Compound (SMILES): CNc1ncc(C(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: DHNMTBLCSHLUJP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CNC(=O)CSc1nnc(-c2ccco2)n1-c1cccc(C)c1
InChIKey: KRAOJXHKPJCGKK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.4, ALogP 2.67, HBA 6, HBD 1, PSA 72.95, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1
InChIKey: DRAMEHNGGBNUCT-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 480.62, ALogP 3.6, HBA 8, HBD 2, PSA 112.7, QED 0.5
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(C)cc2)C3=O)CC1
InChIKey: QKOSUWUCBDBFTG-STZFKDTASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.47, ALogP 3.45, HBA 5, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): CN(C)c1cccc(C(=O)OC(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)c2ccccc2)c1
InChIKey: GLMSQMAUOJUUFA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.33, ALogP 4.96, HBA 6, HBD 1, PSA 101.78, QED 0.28
Compound (SMILES): CC(NC(=O)c1cccs1)C(S)c1ccccc1
InChIKey: RLAAMGKVLHSFND-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 277.41, ALogP 3.54, HBA 3, HBD 2, PSA 29.1, QED 0.82
Compound (SMILES): COc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: MFZKIYOLVIBVAW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.47, ALogP 4.83, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): CCN(CC(O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KICXLWMTAFXBEJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 470.98, ALogP 4.16, HBA 5, HBD 1, PSA 79.2, QED 0.39
Compound (SMILES): Cc1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1
InChIKey: FWAVJMVSUSGZHA-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 302.34, ALogP 3.9, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): Clc1ccc(Cl)c(-c2nn3c(COc4ccccc4)nnc3s2)c1
InChIKey: DXJXXVHVCIHABU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.26, ALogP 4.74, HBA 6, HBD 0, PSA 52.31, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(-n3nncc3-c3ccco3)cc2)cs1
InChIKey: FXAPHPVFKOTDSV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.37, ALogP 3.96, HBA 6, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): CN(C(=O)/C=C/c1ccc2c(c1)OCO2)c1ccccc1
InChIKey: UACAYUNFVDKRCE-CSKARUKUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.31, ALogP 3.09, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)Cc2ccc(OC)c(OC)c2)cc1
InChIKey: QMDQEJNCFPUJPX-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 358.39, ALogP 2.31, HBA 6, HBD 1, PSA 92.37, QED 0.34
Compound (SMILES): O=C(c1cc(-c2ccco2)on1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SMUCSNXJXDLQMA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.48, ALogP 4.48, HBA 5, HBD 0, PSA 62.72, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nnc(SCC(N)=O)o1
InChIKey: JGDUBWRGJJNJAR-AWEZNQCLSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 417.49, ALogP 2.94, HBA 7, HBD 3, PSA 136.13, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)C(=O)NCC1COc2ccccc2O1
InChIKey: KJQADOBFUKAXAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.35, ALogP 1.26, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): CCCSc1nc(N)c(C#N)c(-c2ccc(C)cc2)c1C#N
InChIKey: NPCGKBYLYYCRLP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.41, ALogP 3.88, HBA 5, HBD 1, PSA 86.49, QED 0.87
Compound (SMILES): O=C(c1ccccc1F)N1C(=O)c2cccc3cccc1c23
InChIKey: YFGLDEBYPZIUBO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.28, ALogP 3.78, HBA 2, HBD 0, PSA 37.38, QED 0.64
Compound (SMILES): O=C(COc1ccccc1F)Nc1nnc(-c2ccncc2)s1
InChIKey: YCNXDJRLDHEIMS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 330.34, ALogP 2.76, HBA 6, HBD 1, PSA 77, QED 0.78
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc(-c3cccnc3)cs2)c1
InChIKey: HKRWFIRBTYMVHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.42, ALogP 3.84, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)CCC(=O)c3cccs3)sc2c1
InChIKey: SSAYLFVGTIMJLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 7107.47 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.5, ALogP 3.36, HBA 7, HBD 1, PSA 93.2, QED 0.65
Compound (SMILES): Cc1ccc(-n2c(SCc3cn4ccsc4n3)nc3ccccc3c2=O)cc1
InChIKey: ZJZLRPAGGRICSC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.52, ALogP 4.7, HBA 7, HBD 0, PSA 52.19, QED 0.32
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)N1CCOCC1
InChIKey: MLMMXRSASLLZCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.55, ALogP 3.33, HBA 6, HBD 0, PSA 60.25, QED 0.7
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: NXRCPBCWHVVKGP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 2.54, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1C(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIKey: HURKUWSFLUKOMW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.44, ALogP 0.8, HBA 8, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cccnc1Nc1c(Cl)cccc1Cl
InChIKey: CTUDWPLUUVGGGP-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 318.19, ALogP 2.78, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCN(C(=O)c1cccs1)c1cccc(F)c1
InChIKey: ZRLHZLGASRPITH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.51, ALogP 5.37, HBA 4, HBD 0, PSA 57.69, QED 0.36
Compound (SMILES): COc1ccccc1NC(=O)Cc1noc(CSc2nnnn2-c2cccc(C)c2)n1
InChIKey: VPOLYYFYNJXZKX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 437.49, ALogP 2.84, HBA 10, HBD 1, PSA 120.85, QED 0.41
Compound (SMILES): CCC(=O)N(Cc1cc(O)nc2ccccc12)C1CCCCC1
InChIKey: VYTLURRAPHRIAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.41, ALogP 4.01, HBA 3, HBD 1, PSA 53.43, QED 0.93
Compound (SMILES): NC(N)=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: ZZBPDCYKAHMBHV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 1.57, HBA 5, HBD 2, PSA 109.73, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)cc4n3)cc2)cc1
InChIKey: NWFWXGSWSAQHDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.47, ALogP 4.42, HBA 4, HBD 1, PSA 63.47, QED 0.57
Compound (SMILES): Cc1cc2c(N=NC(=O)C3CC3c3ccccc3)c(O)[nH]c2cc1Br
InChIKey: VUIXBYVYDKRWKF-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 398.26, ALogP 5.36, HBA 3, HBD 2, PSA 77.81, QED 0.58
Compound (SMILES): N#CCSc1nc(-c2ccccc2)nc2ccccc12
InChIKey: JBVMLMHPHCOLAG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2841 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.35, ALogP 3.91, HBA 4, HBD 0, PSA 49.57, QED 0.54
Compound (SMILES): COc1ccc(OC)c(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: MVTWTQUJEWBDAG-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 321.34, ALogP 3.04, HBA 7, HBD 1, PSA 73.57, QED 0.62
Compound (SMILES): CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1N1CCCCC1
InChIKey: RSWOYYJLLJHDID-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.49, ALogP 3.94, HBA 5, HBD 1, PSA 67.23, QED 0.73
Compound (SMILES): CN1C(=O)NC(NC(=O)C2CCCCC2)(C(F)(F)F)C1=O
InChIKey: FZVBVUPYFDZXRF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.27, ALogP 1.12, HBA 3, HBD 2, PSA 78.51, QED 0.75
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1CCc1ccccc1
InChIKey: FFTXNSBYPHYZFS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 449.56, ALogP 4.32, HBA 6, HBD 1, PSA 64.74, QED 0.39
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC
InChIKey: AQTIYCHYBRWPPP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.85, ALogP 3.68, HBA 5, HBD 0, PSA 51.13, QED 0.76
Compound (SMILES): Cc1nn(C(=O)c2cc3sccc3[nH]2)c(C)c1C
InChIKey: HBQNHWVUGSIOTB-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 259.33, ALogP 3.04, HBA 4, HBD 1, PSA 50.68, QED 0.73
Compound (SMILES): Cc1ccc(CN2CCSCC2)c(C)c1
InChIKey: VEAONGCKKWHLCF-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 221.37, ALogP 2.85, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1
InChIKey: CQGWHKIAJBIYLQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.98, ALogP 3.57, HBA 5, HBD 0, PSA 87.9, QED 0.5
Compound (SMILES): COc1cc(OC)c2c(C)c(Cl)c(=O)oc2c1
InChIKey: GJNSAJDHVCGBMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.67, ALogP 2.77, HBA 4, HBD 0, PSA 48.67, QED 0.77
Compound (SMILES): N#Cc1ccc(C(=O)Nc2nc(-c3cccs3)c(C(=O)C(F)(F)F)s2)cc1
InChIKey: XSTDPHXGYBXJLS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.4, ALogP 4.74, HBA 6, HBD 1, PSA 82.85, QED 0.63
Compound (SMILES): CCN1C(=O)N(CC)C(=O)C2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C1=O
InChIKey: YRGCFURCLPFIRD-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.52, ALogP 2.75, HBA 5, HBD 0, PSA 64.17, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2C(C(=O)NCCCN2CCCC2)C1c1c[nH]c2ccccc12
InChIKey: IVLCNRIGUAXUJN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.55, ALogP 3.68, HBA 3, HBD 2, PSA 68.44, QED 0.59
Compound (SMILES): CCCC(=O)OCC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: HDGWXNVSDJKUDU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.7, ALogP 2.53, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)NCc3ccco3)sc2=S)cc1
InChIKey: ALGZJIRUIRPIBH-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 345.45, ALogP 3.68, HBA 6, HBD 2, PSA 73.19, QED 0.71
Compound (SMILES): CCCN(Cc1ccccc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: QHARLZDJIREBKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.43, ALogP 5.12, HBA 2, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): CCCOc1ccc(CSCCN=C(S)Nc2ccccc2)cc1
InChIKey: HLNDVSRRVIOSDC-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 360.55, ALogP 5.11, HBA 3, HBD 2, PSA 33.62, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1F)Nc1ccc2c(c1)CCC2
InChIKey: MRZUECJGWKYVBY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 269.32, ALogP 3.5, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): Cc1csc(=N)n1CC(=O)N1CCc2ccccc21
InChIKey: QZYGBEBLMHIZKX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.36, ALogP 1.93, HBA 4, HBD 1, PSA 49.09, QED 0.89
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc2ccccc2oc1=O
InChIKey: ALAZKHHIMOUNCX-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.36, ALogP 1.25, HBA 5, HBD 1, PSA 71.78, QED 0.66
Compound (SMILES): O=C1Nc2cc(Cl)c(Cl)cc2N(O)N1c1ccccc1
InChIKey: ONOCFBWSGWWGAR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.14, ALogP 4.16, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Cn2nnc3ccccc32)cc1C
InChIKey: MJDAEFKKSDSWFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.32, ALogP 2.93, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(C(=O)c1ccc(-c2ccccc2)[nH]1)C1CCCC1
InChIKey: HBRNDEAZLXQRJO-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 477.63, ALogP 5.16, HBA 4, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2Cl)c1
InChIKey: IQJXWEZJPZGVQG-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 415.34, ALogP 3.95, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CN1CCSc2ccc(C(=O)Nc3cccc(F)c3)cc21
InChIKey: FRWDUPKKYSQCFI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 302.37, ALogP 3.62, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(Cl)cc1
InChIKey: GARHAARZTBYLAL-SSZFMOIBSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.83, ALogP 5.38, HBA 3, HBD 0, PSA 40.17, QED 0.71
Compound (SMILES): COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O
InChIKey: LTALDERGPAZTDC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 262.26, ALogP 1.83, HBA 5, HBD 1, PSA 76.74, QED 0.66
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2.Cl.O
InChIKey: JDTHNFXMOZMUMK-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  19100 nM (pChEMBL 4.718999862670898)
Descriptors: MW 436.6, ALogP 4.07, HBA 4, HBD 1, PSA 55.89, QED 0.64
Compound (SMILES): Clc1ccc(Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: GUFVTONEWFXGEV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.83, ALogP 2.88, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc(O)cc(=O)n1C
InChIKey: USWPLQWFLNYFAJ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.36, ALogP 1.23, HBA 7, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): O=C(Nn1cc(C(=O)Nc2ccc(F)cc2F)c2ccccc2c1=O)c1cnccn1
InChIKey: OCVPIESORLCXCP-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.36, ALogP 2.71, HBA 6, HBD 2, PSA 105.98, QED 0.53
Compound (SMILES): CCS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3ccccc3)c2)CC1
InChIKey: FQKSACVJBUKKHQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.49, ALogP 2.68, HBA 6, HBD 1, PSA 95.79, QED 0.56
Compound (SMILES): CC1CCc2nc(NC(=O)C3COc4ccccc4O3)sc2C1
InChIKey: IKVLLRBPVWMMBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.41, ALogP 3.05, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccc2nc(N3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)c(C#N)cc2c1
InChIKey: DXCXCALBJCVYME-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.52, ALogP 2.7, HBA 7, HBD 0, PSA 95.76, QED 0.61
Compound (SMILES): COc1ccc(-n2c(C)ccc2C)c([N+](=O)[O-])c1
InChIKey: OYAZOHRPVMMCKA-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 246.27, ALogP 3.01, HBA 4, HBD 0, PSA 57.3, QED 0.62
Compound (SMILES): CCN1CCN(c2c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(C)c(C#N)c(=O)n2C)CC1
InChIKey: BCUBLTGIFRNYBY-UNOMPAQXSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.62, ALogP 2.7, HBA 9, HBD 0, PSA 85.72, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)C(OC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2)cc1
InChIKey: ACBNTTVBYNHSID-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 413.43, ALogP 3.76, HBA 5, HBD 0, PSA 80.75, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=C2\CCC/C(=C\c3ccccc3)C2=O)cc1
InChIKey: CFJKPSPNYKZMNU-MXWIWYRXSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.43, ALogP 4.97, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCN1CCN(CCNC(=O)c2ccc(/C=C3/Sc4ccccc4N(Cc4cccc(C)c4)C3=O)cc2)CC1
InChIKey: CFZVDKIKDGHATA-JBASAIQMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 540.73, ALogP 5.04, HBA 5, HBD 1, PSA 55.89, QED 0.41
Compound (SMILES): c1coc(CNc2nc3sc4c(c3c3ncnn23)CCCC4)c1
InChIKey: BHZQDIWPVGIXOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.4, ALogP 3.42, HBA 7, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): Cc1nc(NCCc2c[nH]cn2)c2oc3ccccc3c2n1.Cl
InChIKey: HBPKQWIWCIJZLR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.33, ALogP 3.06, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F
InChIKey: GDVBGGGRFOLTHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.33, ALogP 2.58, HBA 7, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: KWBRYAXAUXPNGK-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.54, ALogP 2.5, HBA 8, HBD 1, PSA 110.72, QED 0.64
Compound (SMILES): Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
InChIKey: QWPTUXYDCKCCOH-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 371.49, ALogP 1.6, HBA 5, HBD 1, PSA 73.12, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(O)n2c(C#N)c(C#N)nc2n1
InChIKey: YCHYELKXHLWOPF-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 241.25, ALogP 1.48, HBA 6, HBD 1, PSA 98, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNC(=O)Nc2cccc(Cl)c2)n(Cc2ccccc2)n1
InChIKey: JEZHZBXOBNSPJJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.92, ALogP 4.35, HBA 4, HBD 3, PSA 88.05, QED 0.54
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3ccc(Cl)cn3)o2)cc1
InChIKey: VXPNLKWYIGPBGT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.81, ALogP 4.56, HBA 5, HBD 1, PSA 73.59, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2CCCCC2)c2nsnc12
InChIKey: VYPADQMWYMNLRM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.43, ALogP 2.61, HBA 5, HBD 1, PSA 71.95, QED 0.95
Compound (SMILES): CCN=C(NC#N)SCc1c(F)cccc1Cl
InChIKey: RPPGRAQOKQUMMI-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 271.75, ALogP 3.16, HBA 3, HBD 1, PSA 48.18, QED 0.4
Compound (SMILES): COc1cccc(C(CC(=O)NCc2ccco2)NS(=O)(=O)c2ccc(C)cc2)c1OC
InChIKey: WWQBJRCSAIQNRC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 458.54, ALogP 3.33, HBA 6, HBD 2, PSA 106.87, QED 0.48
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCc1cccnc1
InChIKey: JDYCFHXGNBZVTM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.46, ALogP 2.58, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)cc1
InChIKey: RPHHECFTBBXDNC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.4, ALogP 3.24, HBA 6, HBD 1, PSA 107.13, QED 0.55