lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2
InChIKey: RUMUEZHNDHEEAQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 285.3, ALogP 2.74, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1
InChIKey: MFXWVLYUMPVZJL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.49, ALogP 3.96, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: GBMKCXVVOWPVLC-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 468.58, ALogP 3.09, HBA 6, HBD 1, PSA 101.49, QED 0.57
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCCc5ccccc54)c3c2c1
InChIKey: NELHVCTWSQRIOH-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 373.41, ALogP 3.43, HBA 5, HBD 0, PSA 68.34, QED 0.5
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)c2cnccn2)c1
InChIKey: DWCXLMXDMVCVEN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O
InChIKey: LBYQBZUYBMJSOH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.89, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1ccc(C(c2sc3nc(C)nn3c2O)N2CCN(c3ccccc3F)CC2)cc1
InChIKey: QBBIMTGZZXPUPY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.54, ALogP 4.16, HBA 7, HBD 1, PSA 56.9, QED 0.52
Compound (SMILES): COC(=O)c1ccc(N)c(NC=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: IZAUGQNVFPDUGQ-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 316.36, ALogP 2.31, HBA 6, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): CCOc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)ccc1OC
InChIKey: RKBQSFOVBVHUDH-WXVUKLJWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CC12CCCCC1=[N+]([O-])CN2O
InChIKey: CQCFYDIGAOOIIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 170.21, ALogP 0.93, HBA 3, HBD 1, PSA 49.54, QED 0.43
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccccc2)c1
InChIKey: GZAGAPOMOKIMDM-CSKARUKUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.39, ALogP 3.23, HBA 3, HBD 3, PSA 61.36, QED 0.46
Compound (SMILES): O=C1OC(c2ccc3c(c2)OCO3)=N/C1=C\c1ccc(C(=O)O)cc1
InChIKey: CDGYDJCIKKOXOF-QPEQYQDCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.29, ALogP 2.46, HBA 6, HBD 1, PSA 94.42, QED 0.68
Compound (SMILES): O=C(CSc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: GZFZTQLKKNBNOT-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 2.27, HBA 7, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CC(C(=O)NCC1CCCCC1)N(C)Cc1cccc(Cl)c1
InChIKey: VQKSOSTYYGHVTC-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 322.88, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cnn(-c3ccccc3)c2-n2cccc2)cc1Cl
InChIKey: OQUJGFRWTDJJLQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 422.87, ALogP 4.59, HBA 6, HBD 1, PSA 70.31, QED 0.49
Compound (SMILES): Cc1ccc(O)c(C(CC(=O)N2CCCC2)c2ccccc2)c1
InChIKey: OFWXPUJUKXZUFW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.41, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: DCMLVBLQTHKDMZ-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 419.51, ALogP 4.4, HBA 6, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): COCCC1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIKey: HFNJDCPGZUVPAW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 396.46, ALogP 4.59, HBA 4, HBD 0, PSA 55.57, QED 0.61
Compound (SMILES): c1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: WXHGHNWLPZSBCN-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): CC(C)(C)C1=CC(O)(c2ccccc2)C=C(C(C)(C)C)C1=O
InChIKey: UNWLQKDNYSEWNI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.43, ALogP 4.4, HBA 2, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCN(c4ccc(C(=O)c5ccncc5)cc4)CC3)C2=O)cc1
InChIKey: HBPCFRKQHNSSGC-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 484.56, ALogP 3.17, HBA 7, HBD 0, PSA 83.05, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: RJYPSMWWDNOBIM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.46, ALogP 1.98, HBA 6, HBD 0, PSA 68.31, QED 0.8
Compound (SMILES): OCC1OC(c2ccc3c(c2)OCO3)C=CC1Oc1ccc(C2CCCC2)cc1
InChIKey: KNTJBFBRXBXFAK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.47, ALogP 4.51, HBA 5, HBD 1, PSA 57.15, QED 0.76
Compound (SMILES): N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: HONILTXLATVKTO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.57, ALogP 5.08, HBA 6, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)no1
InChIKey: NDIXHUNJTNTMPY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 2.26, HBA 7, HBD 1, PSA 99.89, QED 0.79
Compound (SMILES): Nc1nc(C(=O)N2CCOCC2)nn1S(=O)(=O)c1ccccc1
InChIKey: WRIPQWKFOPCBDA-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 337.36, ALogP -0.43, HBA 8, HBD 1, PSA 120.41, QED 0.81
Compound (SMILES): c1ccc(-n2c(-c3ccncc3)nnc2-c2ccco2)cc1
InChIKey: WFUHAMNOWNMQSC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 3.59, HBA 5, HBD 0, PSA 56.74, QED 0.58
Compound (SMILES): COc1ccc(CNCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1.O=C(O)C(=O)O
InChIKey: FCLFLHJNOWQVFS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.41, ALogP 1.07, HBA 5, HBD 3, PSA 110.52, QED 0.69
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3nc2s1
InChIKey: YNULYZUIRQCBOO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.57, ALogP 4.68, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): O=C(COC(=O)C1(c2ccc(Cl)cc2)CCCC1)N1CCc2ccccc21
InChIKey: MTZDFKXWZVYSPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.88, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)cc1
InChIKey: OSHNRYNXZWXDLB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.55, ALogP 5.35, HBA 4, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccc(C#N)cc1
InChIKey: ILOWXTHMAGRAQL-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 241.25, ALogP 2.42, HBA 4, HBD 1, PSA 78.92, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ccccc4OC)CC3)c(C)o2)cc1
InChIKey: SCLCQHFTAHMGLY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 3.99, HBA 6, HBD 0, PSA 50.97, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(-c3ccc(C)c(C)c3)c(=O)c3c4c(sc32)CCCCC4)cc1Cl
InChIKey: BITHOZMTBPGJDL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 538.07, ALogP 5.4, HBA 7, HBD 1, PSA 82.33, QED 0.35
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1cccc(Cl)c1
InChIKey: OLXZZHLNFZGPRY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.79, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC2
InChIKey: TZQBKCANNMNYLM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 467.98, ALogP 2.6, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: HVCMDUJYSLSMKL-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 334.4, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): S=C(NCC1CCCO1)n1nnc2ccccc21
InChIKey: AIZDKCBDXWTPSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.34, ALogP 1.33, HBA 5, HBD 1, PSA 51.97, QED 0.83
Compound (SMILES): Cc1noc(C)c1CSc1nnnn1-c1ccc(Cl)cc1
InChIKey: RTNNLCCMOCGKLG-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 321.79, ALogP 3.21, HBA 7, HBD 0, PSA 69.63, QED 0.69
Compound (SMILES): C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: YPZUGUOOHNJCMI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 324.34, ALogP 1.41, HBA 7, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
InChIKey: SSUCICNGYRUZSE-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 321.43, ALogP 3.2, HBA 5, HBD 1, PSA 56.36, QED 0.78
Compound (SMILES): CCOCCCNC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1
InChIKey: BYGYVBVFPJQUPN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.63, ALogP 4.89, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: FIYDVRRMDBALPQ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.35, ALogP 3.42, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCCCCn1c2nc3ccccc3nc2c2c(=O)n(CC3CCCO3)c(C)nc21
InChIKey: KQYHCFXNBFFNOO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.5, ALogP 3.97, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: AYYBTRKDSAFRLP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 4.38, HBA 5, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1OC
InChIKey: UAGQAHRXLUIQGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): COCCNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O
InChIKey: PLTRDCDUCSPIMS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67478 nM (pChEMBL 4.171000003814697)
Descriptors: MW 371.82, ALogP 2.48, HBA 5, HBD 1, PSA 73.22, QED 0.68
Compound (SMILES): Clc1cccc(C(Cl)(Cl)Cl)n1
InChIKey: DCUJJWWUNKIJPH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 230.91, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.49
Compound (SMILES): Cc1noc(C)c1COC(=O)c1csc2c1CCC(C)C2
InChIKey: FYRHQWZSRFCTLE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.4, ALogP 3.83, HBA 5, HBD 0, PSA 52.33, QED 0.81
Compound (SMILES): O=C(Nc1ccon1)c1csc2ccccc12
InChIKey: DYRKHNZSHNVCGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.28, ALogP 3.14, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)C2CC2)ccc1OCc1ccccc1
InChIKey: HUMNKFMPRZAWCO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.38, ALogP 3.3, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2c1CCN(C)C2
InChIKey: QVROUTAOYQELAM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.46, ALogP 2.83, HBA 5, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccc(Cl)cc2)cc1
InChIKey: XKBTZKIHHFWVGS-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 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): COc1cccc(CNC(=O)CN2C(=O)CSc3c2c(C)nn3-c2ccccc2)c1OC
InChIKey: JLURTMQOHNVLPO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.54, ALogP 2.95, HBA 7, HBD 1, PSA 85.69, QED 0.59
Compound (SMILES): Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIKey: FKTATLDZMUDZJI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.47, ALogP 1.91, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): CCOC(=O)c1c(N)c2cc([N+](=O)[O-])cnc2n1C
InChIKey: NAEFISQWKNCPNW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.24, ALogP 1.24, HBA 7, HBD 1, PSA 113.28, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)cc1
InChIKey: OFGPTJBOUNWNAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.47, ALogP 1.28, HBA 5, HBD 1, PSA 80.64, QED 0.85
Compound (SMILES): CC(C(=O)NCc1ccccc1)N(CCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
InChIKey: DJFINWFRGRKWLZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.56, ALogP 0.3, HBA 8, HBD 3, PSA 143.88, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: CXVPOMVKVCGHLI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 347.4, ALogP 1.69, HBA 6, HBD 1, PSA 82.33, QED 0.78
Compound (SMILES): Nc1ccc2c3c(cccc13)CC2
InChIKey: JEUAWMJVEYFVNJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 169.23, ALogP 2.52, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: IACXWAJSKFBNLQ-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 287.32, ALogP 0.57, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SZGBVPSHXQRXJK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.88, ALogP 2.89, HBA 5, HBD 1, PSA 82.44, QED 0.68
Compound (SMILES): COC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIKey: GSNJBINZDZXIGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.72, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: WNYMGTCHKNYFKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 289.36, ALogP 3.11, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(Cl)s2)cc1
InChIKey: IZUHVUWVPYFCNS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 452.96, ALogP 5.43, HBA 4, HBD 0, PSA 57.69, QED 0.35
Compound (SMILES): CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N
InChIKey: ZXKRJNLHDKMEPP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.23, ALogP 3.41, HBA 6, HBD 1, PSA 74.32, QED 0.82
Compound (SMILES): CCc1cc2c(NC3CCCC3)ncnc2s1.Cl
InChIKey: MLRMYNNHTVBLEL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.37, ALogP 3.61, HBA 4, HBD 1, PSA 37.81, QED 0.9
Compound (SMILES): CCOC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIKey: GTPOSQIRZIWRJO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.26, ALogP 2.02, HBA 6, HBD 0, PSA 87.26, QED 0.47
Compound (SMILES): CC1(C)C(=O)[C@@H]2OC2[C@@]2(C)C1CC(O)[C@]1(C)C2CC[C@@]2(C)C(c3ccoc3)OC(=O)C3OC312
InChIKey: UIUKQADPLSFRBN-SHDLZDMTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.54, ALogP 3.2, HBA 7, HBD 1, PSA 101.8, QED 0.51
Compound (SMILES): CN1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1
InChIKey: JRAHNQXWGLZOJC-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 355.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.26, QED 0.75
Compound (SMILES): CCCC(=O)Nc1ccc(NC(=O)CCc2ccccc2)cn1
InChIKey: DGMVKOIJZYRYJQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.38, ALogP 3.39, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2c(-c3ccccc3Cl)noc2C)n1
InChIKey: FIVJWGWFGBVAAU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.83, ALogP 3.54, HBA 7, HBD 1, PSA 97.98, QED 0.73
Compound (SMILES): N#CCOc1ccccc1/C=C/c1nc(O)c2ccccc2n1
InChIKey: XELTXXDMHLDGIN-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.32, ALogP 3.41, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): O=C(COc1cccc2ccccc12)NNC(=O)c1cnccn1
InChIKey: MIDHNCPDKOTVSP-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 322.32, ALogP 1.47, HBA 5, HBD 2, PSA 93.21, QED 0.71
Compound (SMILES): Cc1cc2nc(C)n(CCCNC(=O)Nc3ccccc3)c2cc1C
InChIKey: ZKKMNRNYRJELNX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.17, HBA 3, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1
InChIKey: YLEXSMFDLLESHA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.48, ALogP 2.54, HBA 6, HBD 0, PSA 75.63, QED 0.74
Compound (SMILES): Clc1ccc(CONc2ncnc3nonc23)c(Cl)c1
InChIKey: JHQPLQCRPYJGPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.12, ALogP 2.86, HBA 7, HBD 1, PSA 85.96, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c2cccc(C)c2)cc1
InChIKey: JKCNSSWIJGUTFC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.54, ALogP 3.76, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): C=CCn1c(N)c(C(=O)OCC)sc1=S
InChIKey: FVAURYNWNASSIF-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 244.34, ALogP 2.22, HBA 6, HBD 1, PSA 57.25, QED 0.5
Compound (SMILES): Cc1cccc(-c2cnn(-c3cccc([N+](=O)[O-])c3)c2N)c1
InChIKey: WVDQHXSZISXARL-UHFFFAOYSA-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 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.31, ALogP 3.34, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): COc1ccc(C(=O)SC2=NCCS2)cc1OC
InChIKey: ATQUXBUFVBYGII-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 283.37, ALogP 2.68, HBA 6, HBD 0, PSA 47.89, QED 0.85
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: FNOJCMLGOAXWJN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 367.46, ALogP 1.32, HBA 6, HBD 2, PSA 108.05, QED 0.75
Compound (SMILES): CCOc1ccc(CNn2nnnc2N)cc1
InChIKey: LXSJELDVHZDYBH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 234.26, ALogP 0.4, HBA 7, HBD 2, PSA 90.88, QED 0.78
Compound (SMILES): COCCNC(=O)Cn1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIKey: RRDZRDKSSMWQNK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.51, ALogP 1.97, HBA 5, HBD 1, PSA 80.64, QED 0.73
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: LTSHTWANKOVEMQ-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 358.47, ALogP 2.38, HBA 5, HBD 0, PSA 48.91, QED 0.83
Compound (SMILES): Cc1cccc(-n2ncc3c(N(C)Cc4ccccc4)ncnc32)c1
InChIKey: LXOVXPMGSPUYNL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 329.41, ALogP 3.76, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): CCNc1nc(NC(C)(C)C)nc(N2CCCCC2)n1
InChIKey: VLTIAUCHIASBMZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 278.4, ALogP 2.5, HBA 6, HBD 2, PSA 65.97, QED 0.88
Compound (SMILES): O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc4C3)ncc21
InChIKey: ZIHSMWIIDFJPCV-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 355.44, ALogP 3.95, HBA 4, HBD 0, PSA 46.09, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(Nc2nnc(C)c3ccccc23)cc1
InChIKey: FQQVNCVKUHJUFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIKey: DIMSGJBWLNDIEL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.49, ALogP 2.11, HBA 7, HBD 2, PSA 125.54, QED 0.58
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cccc(F)c1
InChIKey: XJLKOVUZFWZAMU-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 259.28, ALogP 3.23, HBA 2, HBD 1, PSA 38.33, QED 0.92