lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(C2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)C[C@H](C)O1
InChIKey: TVKCFCZANTZCSU-OYRHEFFESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.6, ALogP 4.32, HBA 6, HBD 0, PSA 54.63, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIKey: VUFTVPHORDBSMC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 330.38, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CCCCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O
InChIKey: CMISAYDBUJHUDG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 4, HBA 7, HBD 1, PSA 90.02, QED 0.33
Compound (SMILES): CCCCSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1
InChIKey: OJZCDVLJMCJDQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.66, ALogP 3.79, HBA 11, HBD 1, PSA 88.53, QED 0.37
Compound (SMILES): Cc1c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)oc2ccccc12
InChIKey: LHNCAHVVZOOTLC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 389.5, ALogP 3.63, HBA 5, HBD 0, PSA 67.59, QED 0.68
Compound (SMILES): O=C(COc1ccccc1Cl)NCCNC(=O)c1ccccn1
InChIKey: FDEDDCGMOZVQFV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.78, ALogP 1.66, HBA 4, HBD 2, PSA 80.32, QED 0.76
Compound (SMILES): CCn1nc(NC(=O)c2ccccn2)c2cc3cccc(C)c3nc21
InChIKey: JSILHCOPEQNNFW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.38, ALogP 3.56, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C(F)(F)F)cn1
InChIKey: OLAQNLZKZMIAOY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.24, ALogP 3.74, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2ccccc2OC)cc1
InChIKey: PEVVHERVOUVHQU-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.54, ALogP 4.01, HBA 5, HBD 2, PSA 71.03, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIKey: YNVDDUSXDREWBL-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.74, ALogP 1.02, HBA 5, HBD 1, PSA 67.33, QED 0.9
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N(Cc1ccccc1)c1ccccn1
InChIKey: KFZJXFDIUBDVTQ-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 363.37, ALogP 3.6, HBA 5, HBD 0, PSA 85.57, QED 0.47
Compound (SMILES): CC(=O)N1N=C(c2ccco2)CC1c1ccc(C)cc1
InChIKey: QGFOSFWMBLKDPC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 268.32, ALogP 3.29, HBA 3, HBD 0, PSA 45.81, QED 0.84
Compound (SMILES): COc1ccc2nnc(-c3ccccc3)n2n1
InChIKey: ZKAUQAJMTRMCCA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 226.24, ALogP 1.8, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): COc1cccc2c1CCc1c-2nc2ccccc2c1C(=O)O
InChIKey: NNLJJCPGABDUGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 3.71, HBA 3, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): O=C(NCCOCCNC(=O)OCc1ccccc1)OCc1ccccc1
InChIKey: WHDWFMZBTHOBGF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 2.86, HBA 5, HBD 2, PSA 85.89, QED 0.63
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN2CCN(CC)CC2)n1
InChIKey: ITQURURSTPPLCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.45, ALogP 0.82, HBA 7, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCc2ccc(C)cc2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: MHEGBZJBCKWFBD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 450.56, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)C2C(=O)NC3(C)CC2c2ccccc2O3)cc1
InChIKey: PJQBNQWXRQYSNG-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 357.43, ALogP 2.55, HBA 4, HBD 1, PSA 72.47, QED 0.9
Compound (SMILES): O=C(c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1)N1CCOCC1
InChIKey: BMMKHVFZXRBUAD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.47, ALogP 3.61, HBA 3, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCOC(=O)c1cn(CC(=O)Nc2ccc(C)cc2)nn1
InChIKey: ZXXFWKZSHLIZBQ-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 288.31, ALogP 1.4, HBA 6, HBD 1, PSA 86.11, QED 0.84
Compound (SMILES): CCC(=O)NCCNc1nc2cc(C)cc(C)c2cc1C#N
InChIKey: PJJAUJKDOPWQDR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.37, ALogP 2.66, HBA 4, HBD 2, PSA 77.81, QED 0.83
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCC3)cc1.[Br-]
InChIKey: PARMKHZYXLVNAQ-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 291.37, ALogP 3.39, HBA 2, HBD 0, PSA 18.04, QED 0.68
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1NC(=O)CC(C)(C)CC(=O)O
InChIKey: GJSLORRMXWNNDG-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.42, ALogP 4.12, HBA 2, HBD 2, PSA 66.4, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)nnn2C1CCN(S(=O)(=O)c2ccc(C(=O)N3C(C)CCCC3C)cc2)CC1
InChIKey: OMXQUJNOBTYZLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.65, ALogP 4.17, HBA 6, HBD 0, PSA 88.4, QED 0.54
Compound (SMILES): COC(=O)c1cc(C)sc1NC(=O)CN1CCN(C(=O)C2CCCO2)CC1
InChIKey: HIORPQBEGVUVDW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.48, ALogP 1.1, HBA 7, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): NC(=O)c1nnsc1Sc1c(C(N)=O)nnn1-c1cccc(N)c1
InChIKey: ZQBABYKKGGULNJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.4, ALogP 0.05, HBA 10, HBD 3, PSA 168.69, QED 0.53
Compound (SMILES): CC(=O)C1=C(NCCc2ccccc2)CC(c2ccccc2)CC1=O
InChIKey: XJEMRGXGDAQQBB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 333.43, ALogP 3.81, HBA 3, HBD 1, PSA 46.17, QED 0.82
Compound (SMILES): COC(=O)/C(C#N)=C\c1cc2cc(C)c(C)cc2nc1O
InChIKey: MIGOGRPFAIWEPW-QPEQYQDCSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 1, PSA 83.21, QED 0.52
Compound (SMILES): Fc1ccc(C2=Nn3c(Cc4ccccc4F)nnc3SC2)cc1
InChIKey: VYRVGTVNKZWXJP-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 342.37, ALogP 3.51, HBA 5, HBD 0, PSA 43.07, QED 0.73
Compound (SMILES): Cc1ccc(NC(S)=NCc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: HRFVMXKRYBXNOG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.57, ALogP 4.07, HBA 3, HBD 2, PSA 61.77, QED 0.45
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1
InChIKey: NFTKXFZEGFQWST-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.47, ALogP 4.88, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(O)C1
InChIKey: RXLFKZKMBHRRGU-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.37, ALogP 2.66, HBA 4, HBD 1, PSA 71.44, QED 0.93
Compound (SMILES): CCn1cc(C(=O)NCCc2ccc(Cl)cc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: YJVDZMZULRGGPX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.97, ALogP 2.9, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1
InChIKey: LRRYNXBVNDKKGG-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 404.54, ALogP 1.89, HBA 6, HBD 1, PSA 74.77, QED 0.72
Compound (SMILES): Cc1c(C(=O)NN2CCOCC2)oc2ccccc12
InChIKey: MWSUXSKFIRIHEH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.29, ALogP 1.72, HBA 4, HBD 1, PSA 54.71, QED 0.89
Compound (SMILES): CCC(C)c1ccccc1N=C(S)Nc1cccnc1
InChIKey: ZMGLWPSFBYEYJA-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 285.42, ALogP 4.62, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)c3)nc2c1
InChIKey: HGQPSNKLAUMXFX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.5, ALogP 4.81, HBA 8, HBD 1, PSA 119.97, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIKey: KISCFENOGNFEAC-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 369.45, ALogP 2.8, HBA 6, HBD 2, PSA 88.91, QED 0.74
Compound (SMILES): COc1ccc2c(-c3ccccc3)cc(SCC(=O)NC(N)=O)nc2c1
InChIKey: BIZWWWLZQSQWQI-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 367.43, ALogP 3.2, HBA 5, HBD 2, PSA 94.31, QED 0.68
Compound (SMILES): N#C/C(=C(/O)CN1CCN(c2ccccc2F)CC1)c1nc(-c2ccccc2)cs1
InChIKey: ZGUQIEVCRPVAOV-PYCFMQQDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.56, HBA 6, HBD 1, PSA 63.39, QED 0.48
Compound (SMILES): O=C(CCn1c(=O)c2cccn2c2cccnc21)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: GUSOPBWKDHVMON-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.92, ALogP 3.04, HBA 6, HBD 0, PSA 62.85, QED 0.49
Compound (SMILES): CN1C/C(=C/c2ccncc2)C(=O)/C(=C/c2ccncc2)C1
InChIKey: PFSHGYYOLVTIGM-VRNBXGKJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): Nc1nc(CSc2nnnn2-c2ccc(Cl)cc2)nc(N2CCOCC2)n1
InChIKey: TUVXQWORBRIQRJ-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 405.88, ALogP 1.21, HBA 11, HBD 1, PSA 120.76, QED 0.62
Compound (SMILES): CCOC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIKey: XOSTYTFUGHWOJJ-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 342.31, ALogP 1.99, HBA 7, HBD 0, PSA 105.57, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(COc1ccc3ccccc3c1)n2CC
InChIKey: GWBUAFKAMVXNPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.44, ALogP 4.97, HBA 5, HBD 0, PSA 53.35, QED 0.45
Compound (SMILES): O=C(CC1CCCC1)Nc1nnc(C2CC2)s1
InChIKey: NUTZGMJJNLKJNH-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 251.35, ALogP 2.93, HBA 4, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: GXZUGBUSRJHXJW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.49, ALogP 3.24, HBA 6, HBD 2, PSA 73.37, QED 0.36
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4[nH]cnc4c3)CC2)c1C
InChIKey: CLBQMQIQLJTHQQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): Cc1cc(-c2ccc(C(C)C)c(S(=O)(=O)Nc3ccccn3)c2)on1
InChIKey: ZMUUAZWXQYPELL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 3.97, HBA 5, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): CC(NC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccccc1
InChIKey: UGQVHZLJTQEOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.49, ALogP 5.25, HBA 6, HBD 1, PSA 73.34, QED 0.37
Compound (SMILES): COc1ccc(NCC(=O)n2c(C)c(C)c3ccccc32)cc1OC
InChIKey: OOIXDNFRBXXMIY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.41, ALogP 4.03, HBA 5, HBD 1, PSA 52.49, QED 0.76
Compound (SMILES): O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1Cc1cccs1
InChIKey: UPUVGXCCEJUGMF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.46, ALogP 1.9, HBA 6, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): C=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O
InChIKey: YRGQSQYIMPOASA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.52, ALogP 5.5, HBA 6, HBD 0, PSA 48.03, QED 0.25
Compound (SMILES): Cl.O=C(Oc1cccnc1)c1ccco1
InChIKey: LOZPDDOQLJRAQS-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 189.17, ALogP 1.89, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: VQMAYVCVACROJN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.58, ALogP 2.8, HBA 5, HBD 1, PSA 100.62, QED 0.7
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(F)cc2)s1)Nc1ccc(C(=O)O)cc1
InChIKey: LNRDJFRTAYHUKI-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 435.53, ALogP 4.4, HBA 7, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)c(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1
InChIKey: WEBIAXMNJZOOHJ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 481.6, ALogP 5.26, HBA 9, HBD 0, PSA 73.78, QED 0.33
Compound (SMILES): CSc1ccccc1C(=O)NCC1CCCO1
InChIKey: YTTOSHLCIDWRNS-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.35, ALogP 2.32, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOc1ccc(-n2c(=O)c3sccc3n(CC(=O)NCC3CCCO3)c2=O)cc1
InChIKey: BVUYATSFNCAROK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.5, ALogP 1.91, HBA 8, HBD 1, PSA 91.56, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2cc(C)cc(C)n2)c1
InChIKey: PIZNSDUDDWGPBN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 255.32, ALogP 3.65, HBA 2, HBD 2, PSA 54.02, QED 0.86
Compound (SMILES): COC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: WWLXHUWMCABPTL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 289.16, ALogP 2.88, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1cc(NCCCN)nc(-c2ccccc2O)n1
InChIKey: QAFMCTGHOXUNPP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 258.33, ALogP 1.92, HBA 5, HBD 3, PSA 84.06, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)C2CCOC(C)(C)C2)cc1
InChIKey: QVURYMWQDNXJTO-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 263.34, ALogP 2.84, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): S=C(c1c[nH]c2ccc(Br)cc12)N1CCOCC1
InChIKey: JHZJVEYUYCRPGZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.23, ALogP 2.94, HBA 2, HBD 1, PSA 28.26, QED 0.82
Compound (SMILES): CCOCCCn1c(=S)[nH]c2cc(C(=O)N3CCOCC3)ccc2c1=O
InChIKey: OLKPMHYPQXZWOS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 377.47, ALogP 1.96, HBA 6, HBD 1, PSA 76.56, QED 0.62
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C3)c1
InChIKey: OBVKSHQCPXXGOC-QHELBMECSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 522.47, ALogP 2.28, HBA 9, HBD 2, PSA 200.37, QED 0.31
Compound (SMILES): COc1cccc2cc(C(=O)NCCc3ccccc3)c(=O)oc12
InChIKey: DFASHCMYEWWMEN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 2.77, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): N=C(Cc1ccc(Cl)c(Cl)c1)NOC(=O)c1cccs1
InChIKey: MXWMURAWIXCINV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 329.21, ALogP 3.94, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O
InChIKey: SJEKSCYYZOBTTP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.41, ALogP 2.5, HBA 4, HBD 2, PSA 87.74, QED 0.72
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1C
InChIKey: MQRTVPZTZNOWHN-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 312.44, ALogP 1.64, HBA 4, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)N1CCCCCC1
InChIKey: LBVSILFRLOEIGF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 417.56, ALogP 2.73, HBA 8, HBD 0, PSA 73.02, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)NCc2cccs2)cc1OC
InChIKey: ONUXKYOOVWATBQ-SOFGYWHQSA-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 361.42, ALogP 2.64, HBA 6, HBD 1, PSA 73.86, QED 0.58
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccc(Cl)cc2)CO1
InChIKey: GTMNRQVYUQDJKF-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 498.99, ALogP 4.13, HBA 8, HBD 2, PSA 102.25, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1ccc(F)cc1
InChIKey: LQPMLUBTXKQRMG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.34, ALogP 3.11, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): CN(Cc1cc(=O)n2ccsc2n1)c1ccccc1
InChIKey: DJIOAJUJTZYHCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.35, ALogP 2.39, HBA 5, HBD 0, PSA 37.61, QED 0.73
Compound (SMILES): Oc1cc(C(F)(F)F)nc(SC/C=C/c2ccccc2)n1
InChIKey: SBMCBRKGJURNFX-QPJJXVBHSA-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 312.32, ALogP 4.01, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CC(=O)OC12CC3CC(C1)C(=NO)C(C3)C2
InChIKey: UGNOYDFYSRTGAX-QBFSEMIESA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 223.27, ALogP 1.96, HBA 4, HBD 1, PSA 58.89, QED 0.42
Compound (SMILES): O=C(Cc1ccccc1)NCCc1cccc(Cl)c1
InChIKey: KZWYBZUSQABTBA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 273.76, ALogP 3.24, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Cc1cc(NC(=O)C(C)SCC(=O)O)no1
InChIKey: ZBEXNNBFUQYXAV-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.27, ALogP 1.13, HBA 5, HBD 2, PSA 92.43, QED 0.81
Compound (SMILES): Cc1ccc(C)c(C(=O)CSc2nc(C(C)C)n[nH]2)c1
InChIKey: JRHMYNIGSHCHMJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.4, ALogP 3.52, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C
InChIKey: WQEUZVDYPSCAKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.92, ALogP 2.53, HBA 6, HBD 2, PSA 125.64, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2nc3n(c(=O)c2c1)CCCC3
InChIKey: FSOVEYYRUSIGOH-VQHVLOKHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.36, ALogP 2.98, HBA 5, HBD 1, PSA 77.13, QED 0.75
Compound (SMILES): Cc1ccc(NCc2nnc(SCC(=O)OC3CCCCC3)o2)c(C)c1
InChIKey: HBHARJCMFORPEQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 4.27, HBA 7, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MUUTVZWWVWAYOG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 386.43, ALogP 1.84, HBA 5, HBD 2, PSA 104.39, QED 0.71
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)N1CCCCC1
InChIKey: QGGIELCYOJBGSB-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 273.33, ALogP 2.01, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COC(=O)c1c(N2C(=O)Nc3ccccc3N2O)sc2c1CCCC2
InChIKey: DXABJRIPOKUWPI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.41, ALogP 3.58, HBA 6, HBD 2, PSA 82.11, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1
InChIKey: MFSYFHUMFWOSKM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.93, ALogP 5.03, HBA 3, HBD 3, PSA 70.23, QED 0.51
Compound (SMILES): Cc1ccc(C(CC(=O)N2CCCC2)c2ccccc2)c(O)c1C
InChIKey: HXWPDLNZSWKLJM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.44, ALogP 4.15, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CC(=O)c1ccc(OCC(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: MZGVQLSILIIUGP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 318.37, ALogP 2.43, HBA 4, HBD 2, PSA 84.5, QED 0.82