lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-RIYZIHGNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant AURKB (unknown origin) after 60 mins by z'-lyte kinase assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1c(N)sc(=S)c2c1CCC2
InChIKey: VWOJESZFVONLRW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 255.36, ALogP 2.73, HBA 5, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
InChIKey: LROMJUZVIXUUQW-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: Primary screen confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 313.45, ALogP 3.49, HBA 5, HBD 1, PSA 53.05, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.62, ALogP 4.23, HBA 4, HBD 0, PSA 66.43, QED 0.19
Compound (SMILES): NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.26, ALogP 1.28, HBA 4, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: DAUZENYQSSSBNF-GZTJUZNOSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 317.19, ALogP 3.6, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O/N=C/c1ccccc1Oc1ccc(Cl)cc1
InChIKey: DYGDKOKJTRXABA-OQLLNIDSSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.68, ALogP 3.94, HBA 3, HBD 1, PSA 41.82, QED 0.51
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1
InChIKey: TWPNACVHBBQPOU-YYADALCUSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 13990 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.48, ALogP 3.12, HBA 8, HBD 0, PSA 108.17, QED 0.34
Compound (SMILES): CC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)oc1C
InChIKey: PLRWPXYXIJQSFV-QBQLSDBTSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 282.34, ALogP 3.72, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): CC(Sc1ccccc1)C(=O)N/N=C/c1cccnc1
InChIKey: CVNHDWXYSSWJCQ-GZTJUZNOSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.37, ALogP 2.71, HBA 4, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): NC(=O)c1ccc(/C=N/O)nc1
InChIKey: WMVXYZZKGDOMOK-ONNFQVAWSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 165.15, ALogP -0.01, HBA 4, HBD 2, PSA 88.57, QED 0.37
Compound (SMILES): CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cn(C)nc3C)c(=O)n12
InChIKey: GNTOXDIONQLPFR-CXUHLZMHSA-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 408.48, ALogP 1.32, HBA 8, HBD 0, PSA 78.48, QED 0.64
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1
InChIKey: ZGWZBRKZMLCRST-LKUDQCMESA-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 434.45, ALogP 2.82, HBA 8, HBD 0, PSA 108.17, QED 0.35
Compound (SMILES): O=C(CNC(=O)C1COc2ccccc2O1)N/N=C/c1ccc(O)cc1O
InChIKey: YPJXIHQWOKEBEG-DNTJNYDQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 371.35, ALogP 0.5, HBA 7, HBD 4, PSA 129.48, QED 0.45
Compound (SMILES): Cc1ccc(N2CCN(/N=C/c3ccncc3)CC2)cc1
InChIKey: ISNAKOYHJUOKBR-XMHGGMMESA-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 280.38, ALogP 2.55, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): Cn1c(-c2ccccc2)c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccc21
InChIKey: REAWROSCJLHEGO-BUVRLJJBSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 369.42, ALogP 4.31, HBA 4, HBD 2, PSA 66.62, QED 0.42
Compound (SMILES): Cc1ccc2nc(SCC(=O)N/N=C/c3ccco3)cc(C)c2c1
InChIKey: CPYTXWFFFQKUDP-VXLYETTFSA-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 339.42, ALogP 3.69, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Cc1cc(N/N=C/c2ccc(Cl)cc2Cl)nc(NCc2ccccc2)n1
InChIKey: BOZKDGCBYCTNAJ-FSJBWODESA-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 386.29, ALogP 5.15, HBA 5, HBD 2, PSA 62.2, QED 0.45
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12
InChIKey: XPDHPIQEOSLORD-JFLMPSFJSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 408.46, ALogP 4.65, HBA 5, HBD 1, PSA 72.27, QED 0.43
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: PIPVFDJAVUYZSX-XDHOZWIPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 60700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 329.43, ALogP 2.44, HBA 4, HBD 3, PSA 65.88, QED 0.43
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)o1
InChIKey: XTDLZWIHJWBFCN-WYMPLXKRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.94, ALogP 4.88, HBA 6, HBD 1, PSA 72.42, QED 0.25
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCCCC2)s1)c1ccc(Cl)cc1
InChIKey: BXAPMVCILZEKLM-YBFXNURJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.86, ALogP 3.55, HBA 5, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccccc1Cl
InChIKey: QBRUIKYPTZKOAV-FOKLQQMPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  51710 nM (pChEMBL 4.285999774932861)
Descriptors: MW 461.93, ALogP 3.71, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3ccccc3O)c2c1C
InChIKey: GUXSDTCRRCSSAE-CNHKJKLMSA-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 298.37, ALogP 3.46, HBA 6, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): CCn1c2c(c3cc(Br)ccc31)CCC/C2=N\O
InChIKey: CVRPKMBHUHDGNF-FOWTUZBSSA-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 307.19, ALogP 3.94, HBA 3, HBD 1, PSA 37.52, QED 0.63
Compound (SMILES): Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: DBVTXTMIOWGNNH-PTGBLXJZSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Counterscreen (PP1 inhibitors in singlate))]
Measurement: IC50 = 1832 nM (pChEMBL 5.739999771118164)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: RMUZOSQPLOBSMG-WUXMJOGZSA-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 261.8, ALogP 2.61, HBA 3, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2[nH]cnc2c1
InChIKey: BFFKJWJHYFULLX-FBCYGCLPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.73, ALogP 2.89, HBA 5, HBD 2, PSA 113.28, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1
InChIKey: HNBDVDUJBHDDSE-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.24, ALogP 4.91, HBA 3, HBD 2, PSA 52.82, QED 0.76
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)c1
InChIKey: GAMLSOROXNRSAZ-AWQFTUOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.38, ALogP 1.57, HBA 11, HBD 2, PSA 159.48, QED 0.36
Compound (SMILES): CC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: VZGPXJZTJFJBOS-RIYZIHGNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.28, ALogP 1.36, HBA 5, HBD 2, PSA 79.51, QED 0.64
Compound (SMILES): C/C(=N\Nc1cccc2cccnc12)c1ccccc1O
InChIKey: CMMMSEIGVZJLMS-XDHOZWIPSA-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 277.33, ALogP 3.78, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): NNC(=O)/C(=N/Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDHAVMZIEHDUSJ-RGEXLXHISA-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 352.8, ALogP 1.53, HBA 6, HBD 3, PSA 113.65, QED 0.25
Compound (SMILES): Cc1ccc(/C=N/n2cc(-c3ccccc3)nc2S)s1
InChIKey: HMLVXDCXWMVCJC-CXUHLZMHSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 299.42, ALogP 4.09, HBA 5, HBD 1, PSA 30.18, QED 0.57
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)ccc1O
InChIKey: SKSAQXNMKFJOCW-BUVRLJJBSA-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 413.44, ALogP 3.41, HBA 7, HBD 2, PSA 101.63, QED 0.37
Compound (SMILES): O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnnn1-c1ccccc1)c1ccccc1
InChIKey: POKHPRPLADBXNI-BSYVCWPDSA-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 445.46, ALogP 3.97, HBA 10, HBD 1, PSA 128.2, QED 0.11
Compound (SMILES): Clc1ccccc1/C=N/Nc1nc2c(s1)CCCC2
InChIKey: WWCLQNCIACIDSZ-CXUHLZMHSA-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 291.81, ALogP 4.12, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)C2COc3ccccc3O2)c1O
InChIKey: GKLIPLBJOGUXHG-LSCVHKIXSA-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 373.32, ALogP 1.6, HBA 8, HBD 2, PSA 132.52, QED 0.46
Compound (SMILES): COC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1
InChIKey: YPUQVWTUHSHATB-LZYBPNLTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.72, ALogP 3.6, HBA 4, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): Cc1cc(C(=O)N/N=C\c2cc(C(C)(C)C)ccc2O)[nH]n1
InChIKey: BLPFHMRYVOTVPQ-MFOYZWKCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 300.36, ALogP 2.49, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CC(C)OC(C)C1
InChIKey: ZLFSWGJKLUHBMU-XDJHFCHBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.82, ALogP 2.74, HBA 5, HBD 1, PSA 63.16, QED 0.4
Compound (SMILES): CCCOc1ccc(C(=O)O/N=C(\CC)c2ccc(C)cc2)cc1
InChIKey: OGOJNWSGENMBCM-XUTLUUPISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.41, ALogP 4.75, HBA 4, HBD 0, PSA 47.89, QED 0.42
Compound (SMILES): Oc1[nH]c2ccccc2c1/C=N/c1ccc2c(c1)OCO2
InChIKey: NGXUWAROBJWYLJ-CAOOACKPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.28, ALogP 3.35, HBA 4, HBD 2, PSA 66.84, QED 0.71
Compound (SMILES): C/C(=N/NC(=O)c1cc(Cl)ccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: XXCBCFIKWJSURA-NHDPSOOVSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  8580.07 nM (pChEMBL 5.066999912261963)
Descriptors: MW 346.86, ALogP 4.37, HBA 3, HBD 2, PSA 61.69, QED 0.63
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: RORNMNZPJAKSQR-ZVHZXABRSA-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 418.29, ALogP 5.36, HBA 2, HBD 2, PSA 57.25, QED 0.34
Compound (SMILES): O=C(NC1CCCCC1)N1CCS/C1=N\c1ccccc1
InChIKey: UFVIARHVUZAITL-VLGSPTGOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7510 nM (pChEMBL 5.124000072479248)
Descriptors: MW 303.43, ALogP 3.77, HBA 3, HBD 1, PSA 44.7, QED 0.9
Compound (SMILES): CC1=C/C(=N\NC(=O)c2ccccc2)CC1
InChIKey: BSGFRTGOTMBJAP-OWBHPGMISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.27, ALogP 2.51, HBA 2, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): O=S1(=O)CC/C(=N\Nc2ccc(F)cc2)c2ccsc21
InChIKey: WECHKYFJUXKXTD-FOWTUZBSSA-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 310.38, ALogP 2.88, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/N=C(N)N)cc1
InChIKey: SBDIXHSCQKEGEH-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.39, ALogP 2.32, HBA 3, HBD 2, PSA 80, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIKey: DHOLMHFYXLBMEV-RGRGLRPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 6520.73 nM (pChEMBL 5.190000057220459)
Descriptors: MW 365.42, ALogP 4, HBA 7, HBD 1, PSA 86.21, QED 0.32
Compound (SMILES): Cn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21
InChIKey: NSKPVIWWYIXTDV-UARQRVSZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.44, ALogP 3.39, HBA 7, HBD 1, PSA 102.42, QED 0.29
Compound (SMILES): CC(/C=N/n1c(S)nnc1COc1ccccc1)=C\c1ccco1
InChIKey: WRJXVFMOHADUQU-HWVXOFFASA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 340.41, ALogP 3.68, HBA 7, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): CC1CCC/C(=N\NC(=S)NCc2ccccc2)C1
InChIKey: OINYXDBAKPLGCJ-SAPNQHFASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.42, ALogP 3.22, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): Br.CCCC(=O)Nc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
InChIKey: GFTJPDIIBWKVHE-SDKPGJOKSA-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 365.46, ALogP 4.39, HBA 6, HBD 2, PSA 79.27, QED 0.48
Compound (SMILES): Oc1oc(-c2ccccc2)nc1/C=N/c1cccc2ccccc12
InChIKey: KXHHCQOZNPUQAB-FYJGNVAPSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 314.34, ALogP 4.95, HBA 4, HBD 1, PSA 58.62, QED 0.54
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1csc(N/N=C/c2ccccc2)n1
InChIKey: YEJJCFSYEVSIAA-CIAFOILYSA-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 360.44, ALogP 5.22, HBA 6, HBD 1, PSA 63.31, QED 0.39
Compound (SMILES): O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIKey: AZCDZRAYTSMSSH-VULFUBBASA-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 467.98, ALogP 4.74, HBA 5, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCCCC1
InChIKey: OKFBNJOKKWKIEF-LGJNPRDNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.49, ALogP 3.19, HBA 6, HBD 2, PSA 95.48, QED 0.46
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1O
InChIKey: DZCXLZLJRVUNRA-LICLKQGHSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3823 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.38, ALogP 3.13, HBA 6, HBD 2, PSA 63.3, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cn1
InChIKey: BXRMBOLPJUXGLR-CAOOACKPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.17, ALogP 2.62, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1ccccc1[N+](=O)[O-]
InChIKey: GTFMHBZLVDXJST-GZTJUZNOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 344.33, ALogP 1.79, HBA 7, HBD 1, PSA 110.21, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)c(COCC(F)(F)C(F)F)c3)c3ccccc3n2)c(OC)c1
InChIKey: WSVVVAIRIWTYGE-PTEHHBOZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 585.55, ALogP 6.11, HBA 7, HBD 1, PSA 91.27, QED 0.12
Compound (SMILES): CCOc1cc(/C=N/O)cc(Cl)c1OC
InChIKey: KSIQIJQOBJLICW-WUXMJOGZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 229.66, ALogP 2.56, HBA 4, HBD 1, PSA 51.05, QED 0.49
Compound (SMILES): N#C/C(=N\Nc1cccc2ccccc12)c1nnc2n1CCCCC2
InChIKey: MCVZVEMOWAUZTH-OQKWZONESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.4, ALogP 3.5, HBA 6, HBD 1, PSA 78.89, QED 0.59
Compound (SMILES): COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O
InChIKey: ZEGYTRAGABKOSZ-DHZHZOJOSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.29, ALogP 2.57, HBA 5, HBD 1, PSA 74.73, QED 0.92
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2cccnc2Cl)c2ccccc21
InChIKey: LWJBOBCDIKRMDV-YDZHTSKRSA-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 398.85, ALogP 3.25, HBA 7, HBD 0, PSA 68.95, QED 0.29
Compound (SMILES): COc1cc(/C=N/Nc2nncn2N)ccc1OCc1c(C)no[n+]1[O-]
InChIKey: AORSYQZJVXHKOP-OMCISZLKSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.33, ALogP -0.04, HBA 11, HBD 2, PSA 152.55, QED 0.26
Compound (SMILES): CSc1ccccc1NC(=S)N/N=C/c1cccn1Cc1cccc(C)c1
InChIKey: RQLATJOOUIIUNG-HYARGMPZSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.57, ALogP 4.89, HBA 4, HBD 2, PSA 41.35, QED 0.27
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)s1)c1ccncc1
InChIKey: FGVWQPVNYBYARX-GIDUJCDVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 389.07, ALogP 3.43, HBA 4, HBD 1, PSA 54.35, QED 0.65
Compound (SMILES): OCCNc1nc(O)nc(O)c1/N=C/c1ccccc1
InChIKey: TWQUIEJTYVASMO-OVCLIPMQSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 274.28, ALogP 1.04, HBA 7, HBD 4, PSA 110.86, QED 0.61
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c1C#N
InChIKey: FHUPAPHVLROOHX-BHGWPJFGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.42, ALogP 3.11, HBA 9, HBD 1, PSA 152.88, QED 0.3
Compound (SMILES): O=S(=O)(N/N=C\c1ccc(-c2ccccc2Cl)o1)c1ccccc1
InChIKey: NMHUJRNAZBKVGE-UNOMPAQXSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.82, ALogP 3.91, HBA 4, HBD 1, PSA 71.67, QED 0.55
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccccc2OCC(=O)O)c([N+](=O)[O-])c1
InChIKey: VJJRKUBQYFZLJW-YDZHTSKRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 500.49, ALogP 3.31, HBA 9, HBD 3, PSA 169.46, QED 0.2
Compound (SMILES): CCCOc1ccc(NC(=O)C2CC(=O)N=C(N/N=C(\C)CCc3ccc4c(c3)OCO4)S2)cc1
InChIKey: HPVUBBCHWWXHQA-LQKURTRISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.59, ALogP 4.13, HBA 8, HBD 2, PSA 110.61, QED 0.4
Compound (SMILES): COc1ccc(OC)c(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)c1
InChIKey: VPFUWGGRSSAAIQ-ZMOGYAJESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.38, ALogP 5.44, HBA 7, HBD 0, PSA 94.03, QED 0.41
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(O)c(O)c(O)c1
InChIKey: MZZRQZGJKHZGRP-VIZOYTHASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.25, ALogP 0.96, HBA 6, HBD 4, PSA 115.04, QED 0.38
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl
InChIKey: QUVAZGORKGQISZ-UFWORHAWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.21, ALogP 3.02, HBA 7, HBD 1, PSA 91.21, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(/C=N/NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIKey: JHHBSGKHGCAVIJ-YZSQISJMSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.58, ALogP 4.2, HBA 5, HBD 1, PSA 88.07, QED 0.38
Compound (SMILES): COc1ccc2ccccc2c1/C=N/Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: JBDKYAIKVYKLLM-SRZZPIQSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.79, ALogP 4.65, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CCCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: DMHYOXQNXFIKKQ-BMRADRMJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.5, ALogP 4.58, HBA 8, HBD 1, PSA 85.42, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: YZFJDSWCMPWWSG-LPYMAVHISA-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 414.87, ALogP 3.3, HBA 5, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1
InChIKey: JDSLSASVXZTPLL-JYFOCSDGSA-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 236.32, ALogP 3.76, HBA 2, HBD 0, PSA 24.72, QED 0.57
Compound (SMILES): COCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: FQDRGFPEMWRYKM-SSDVNMTOSA-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 394.46, ALogP 2.49, HBA 8, HBD 2, PSA 107.42, QED 0.39
Compound (SMILES): Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1
InChIKey: NFYBBPRSJWLVMJ-MZJWZYIUSA-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 457.49, ALogP 3.94, HBA 7, HBD 1, PSA 103.01, QED 0.4
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C/c2ccc(C(=O)OC)cc2)c1
InChIKey: YVOXJUJCHARNBE-HYARGMPZSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 473.58, ALogP 2.93, HBA 9, HBD 1, PSA 106.75, QED 0.31
Compound (SMILES): Cc1ccc2nc(C)/c(=N\O)c(C)nc2c1
InChIKey: HCQRRFVGZNFEKC-NTCAYCPXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 215.26, ALogP 1.84, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): CN(C)c1cc(N/N=C/c2ccc(Cl)cc2)nc(N(C)C)n1
InChIKey: MZVDBDZUJDCBSC-LICLKQGHSA-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 318.81, ALogP 2.71, HBA 6, HBD 1, PSA 56.65, QED 0.68