lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIKey: WMTTXAOXFBFGMA-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 465.02, ALogP 6.43, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1c(C(=O)N2CCN(c3ccc(F)cc3)CC2)oc2ccccc12
InChIKey: FTIUYUGSLHNOCR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.51, ALogP 4.72, HBA 4, HBD 1, PSA 65.79, QED 0.47
Compound (SMILES): CCOc1cccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(=O)CC)C2=O)c1
InChIKey: IJMGJSVAHLTLDQ-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 454.52, ALogP 3.22, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIKey: IKHPFBACYMOZSP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.79, ALogP 3.09, HBA 5, HBD 1, PSA 71.53, QED 0.79
Compound (SMILES): Cn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2sc3ccccc3c21
InChIKey: OIFICBIVELFJIY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.81, ALogP 3.56, HBA 5, HBD 0, PSA 44, QED 0.53
Compound (SMILES): O=C(O)C1CCCN1c1ncnc2c1oc1ccccc12
InChIKey: XLCGXYGEJFLVQY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.29, ALogP 2.43, HBA 5, HBD 1, PSA 79.46, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(C)c(Cl)c2)nc(N2CCOCC2)n1
InChIKey: SQBJBIZLVOLNJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.81, ALogP 3.33, HBA 5, HBD 1, PSA 50.28, QED 0.94
Compound (SMILES): CN(C(=O)CSc1nnc(NC2CCCCC2)s1)C1CCS(=O)(=O)C1
InChIKey: CLNNGBNYANPJFI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 404.58, ALogP 2.02, HBA 8, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3OC)o2)cc1
InChIKey: APNIGNLGJCSHLI-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 415.47, ALogP 3.2, HBA 6, HBD 1, PSA 94.84, QED 0.61
Compound (SMILES): CSCCC(NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N
InChIKey: FEFMMGATXKIEBG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.37, ALogP 3.9, HBA 6, HBD 2, PSA 108.29, QED 0.53
Compound (SMILES): O=C(NN=C1C2CC3CC(C2)CC1C3)c1cccs1
InChIKey: ZIXDZKNKIQUNRL-PEZBUJJGSA-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 274.39, ALogP 3.29, HBA 3, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(N/C(=C/c1cccnc1)C(=O)N1CCOCC1)c1ccccc1
InChIKey: FBQNLWWAEAESRP-GHRIWEEISA-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 337.38, ALogP 1.71, HBA 4, HBD 1, PSA 71.53, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1
InChIKey: ITTYVZVVJVTTRP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 1.72, HBA 5, HBD 1, PSA 92.08, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(=O)n(C)s2)cc1
InChIKey: ANBHGBQJYFEVSD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.29, ALogP 1.4, HBA 5, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccccc1
InChIKey: KNZWBHGWTXXRTB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kB dependent luciferase using PMA/Ionomycin as an inducer. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 273.32, ALogP 1.86, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): Cn1c2ccc(F)cc2c2nnc(SCCN3CCCCC3)nc21
InChIKey: PJAMRTSMBXZGCY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.45, ALogP 3.23, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)CSc3ccncc3)[C@@H]2SC1.[Na+]
InChIKey: VGEOUKPOQQEQSX-GPPWNDLUSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.47, ALogP 0.48, HBA 8, HBD 2, PSA 125.9, QED 0.37
Compound (SMILES): NCCSCCc1ccccc1
InChIKey: XTJWHAGJSCTAFW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 181.3, ALogP 1.92, HBA 2, HBD 1, PSA 26.02, QED 0.7
Compound (SMILES): COCCn1c(SCCCC(=O)c2ccc(Br)cc2)nnc1-c1ccncc1
InChIKey: ATZWZUMLSKQWHU-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 461.39, ALogP 4.5, HBA 7, HBD 0, PSA 69.9, QED 0.25
Compound (SMILES): OC1(CC#CCN2CCCCC2)c2ccccc2-c2ccccc21
InChIKey: YAFYSCSWTXSVRJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 317.43, ALogP 3.78, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cn1c(=O)cc(OCC(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: JRDBJZWWBJBFCB-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 468.99, ALogP 2.9, HBA 6, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccs1
InChIKey: GQFVODNFCHEQTD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  91400 nM (pChEMBL 4.039000034332275)
Descriptors: MW 275.37, ALogP 3.16, HBA 4, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCc3c(C)nc4cc(-c5cccc(F)c5)nn4c3C)CC2)cc1
InChIKey: UUPNRRYCYKJTCB-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 487.58, ALogP 4.44, HBA 6, HBD 0, PSA 62.97, QED 0.4
Compound (SMILES): O=C(CSCC(=O)N1CCCCC1)OCC(=O)c1c[nH]c2ccccc12
InChIKey: KKEYXYBFPQZMSH-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 374.46, ALogP 2.64, HBA 5, HBD 1, PSA 79.47, QED 0.6
Compound (SMILES): CC1CCN(Cc2nc(-c3ccccc3)no2)CC1.Cl
InChIKey: FTRJXSKFJIBENA-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 257.34, ALogP 2.97, HBA 4, HBD 0, PSA 42.16, QED 0.85
Compound (SMILES): CN(CC1CCOCC1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1
InChIKey: NBALGEYRZJMNRV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.89, ALogP 4.57, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): Cc1nnc(N2CCN(c3cccc(Cl)c3)CC2)c2c1nnn2Cc1ccc(F)cc1
InChIKey: YXBPLJHSBBRCJZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.91, ALogP 3.7, HBA 7, HBD 0, PSA 62.97, QED 0.48
Compound (SMILES): COc1cc(CN2CCN(C(=O)CC(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIKey: RHXFUYWIBURVLY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.43, ALogP 2.3, HBA 6, HBD 0, PSA 85.15, QED 0.54
Compound (SMILES): O=C(COC(=O)CCCSc1nc2ccccc2[nH]1)Nc1cccc2ccccc12
InChIKey: GAPWHQXXHOHSPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 4.77, HBA 5, HBD 2, PSA 84.08, QED 0.24
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)s1
InChIKey: SIZCAHKKHRKDBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.45, ALogP 3.55, HBA 8, HBD 1, PSA 99.37, QED 0.66
Compound (SMILES): Cc1ccccc1Nc1oc(-c2ccccc2)nc1-c1cccc2ccccc12
InChIKey: CSWWIIZEEBVXSD-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 376.46, ALogP 7.21, HBA 3, HBD 1, PSA 38.06, QED 0.36
Compound (SMILES): CCn1c(SCC(=O)c2cc(C)ccc2C)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIKey: XXJWWDHYXOPTEI-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 473.62, ALogP 3.67, HBA 7, HBD 0, PSA 81.5, QED 0.38
Compound (SMILES): Nc1ccccc1C#CC(=O)c1ccccc1
InChIKey: XHHRZTKNLFQIHL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 221.26, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)CC1c1cc2c(cc1[N+](=O)[O-])OCO2
InChIKey: ONSVDTZWFKUWJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.31, ALogP 1.76, HBA 7, HBD 1, PSA 117, QED 0.5
Compound (SMILES): Cn1c(=O)cc(SCC(=O)NCCCN2CCOCC2)c2ccccc21
InChIKey: UUOFZOVYFLKGNI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.49, ALogP 1.47, HBA 6, HBD 1, PSA 63.57, QED 0.59
Compound (SMILES): COC(=O)C(C(=O)OC)c1ncccc1[N+](=O)[O-]
InChIKey: ZGJBYLKQNZJCFD-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 254.2, ALogP 0.42, HBA 7, HBD 0, PSA 108.63, QED 0.33
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3Cc3ccco3)N3CCC(C)CC3)cc2c1
InChIKey: OQMAZSGMQHMZGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.53, ALogP 3.95, HBA 8, HBD 1, PSA 93.1, QED 0.49
Compound (SMILES): CCCCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21
InChIKey: YRINCQQVWGPJRQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 2.69, HBA 4, HBD 1, PSA 70.5, QED 0.83
Compound (SMILES): Cc1cccc(OCCn2c(-c3ccco3)nc3ccccc32)c1
InChIKey: BBPWBMDFUSQAJR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.38, ALogP 4.68, HBA 4, HBD 0, PSA 40.19, QED 0.54
Compound (SMILES): COc1ccc2ccccc2c1CNCCN1CCOCC1.Cl
InChIKey: PYZWLEYCQLEKFX-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 300.4, ALogP 2.27, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1CN(C(=O)CCl)c1ccc(Cl)cc1
InChIKey: SEBZYCZOQDPQHF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.72, ALogP 5.26, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIKey: WBFADXIPLNWEJG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.34, ALogP 1.58, HBA 5, HBD 1, PSA 81.7, QED 0.93
Compound (SMILES): CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)NC2CCC(C)CC2)c1C
InChIKey: HDEGLPYPTHSDSY-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 370.47, ALogP 4.5, HBA 3, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(F)c1F)NCCCC1CCCC1
InChIKey: LEOOBHXUEJMJHW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.48, ALogP 2.74, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: ZNPLTPMRLNCQEL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.45, ALogP 1.03, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(Nc1ccncc1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: GNPKVSMEYXFIAU-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.87, ALogP 3.16, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): CCCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(Cl)cc3)C(=O)N2CCc2ccncc2)cc1
InChIKey: XEPZGELOOZQWJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 506.99, ALogP 4.93, HBA 5, HBD 1, PSA 91.84, QED 0.39
Compound (SMILES): Cc1ccc2c(c1)N[C@H](c1ccc(C(=O)O)cc1)c1cccn1-2
InChIKey: LYIUGKBSPWTUGL-GOSISDBHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 2, PSA 54.26, QED 0.75
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)ncn3C2CCCC2)CC1
InChIKey: VBMCYDZKDXAJQL-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 23113.13 nM (pChEMBL 4.639999866485596)
Descriptors: MW 384.48, ALogP 3.5, HBA 5, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)N(C)Cc2ccc(Cl)cc2Cl)s1
InChIKey: ZNQINBZTEMISID-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 371.29, ALogP 3.75, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CC(C)C(=O)Nc1nc(O)c2ncn(C3CC(O)C(CO)O3)c2n1
InChIKey: SIDXEQFMTMICKG-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 337.34, ALogP -0.23, HBA 9, HBD 4, PSA 142.62, QED 0.6
Compound (SMILES): CC(O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: CQDYYFRRTLJVOQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.86, ALogP 1.6, HBA 7, HBD 2, PSA 92.91, QED 0.66
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)Nc3nccs3)n2-c2ccccc2)cc1OC
InChIKey: OGJNBTMFHQHQEZ-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 467.58, ALogP 4.53, HBA 9, HBD 1, PSA 91.16, QED 0.38
Compound (SMILES): O=C1NC(=O)C(Cc2cccs2)C(=O)N1
InChIKey: HXPAYMYIOOYMRG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.24, ALogP 0.27, HBA 4, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCOC(C)C)ccc2N2CCOCC2)cc1
InChIKey: YKGRVLDNAXDDNP-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 491.61, ALogP 2.88, HBA 7, HBD 2, PSA 106.2, QED 0.47
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(N3CCCN(Cc4ccccc4)CC3)nc(C)nc21
InChIKey: FSKYLXTZVRCCNL-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 458.59, ALogP 5.06, HBA 6, HBD 0, PSA 50.08, QED 0.4
Compound (SMILES): CCN(CC)c1c(O)nc2ccc(C)cc2c1-c1ccccc1
InChIKey: GXKHEWGQIZFJCT-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 306.41, ALogP 4.76, HBA 3, HBD 1, PSA 36.36, QED 0.75
Compound (SMILES): N#Cc1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3
InChIKey: BQCXKGFNZRMOPX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.37, ALogP 3.3, HBA 5, HBD 1, PSA 75.59, QED 0.75
Compound (SMILES): Cc1ccc(C(CC(=O)Nc2ccc(F)c(Cl)c2)N2Cc3ccccc3C2=O)cc1
InChIKey: FCVXSLYUINJXAH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 422.89, ALogP 5.51, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c2ccccn2c1CCC#N
InChIKey: PPTRYKVKHTWEFI-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 288.35, ALogP 3.93, HBA 3, HBD 0, PSA 45.27, QED 0.68
Compound (SMILES): COc1ccc(-n2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: COMOPPVSBPFAJL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.38, ALogP 2.34, HBA 7, HBD 0, PSA 74.83, QED 0.57
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnnn2C)s1
InChIKey: CZCBTHRUTXGCKM-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 285.36, ALogP 0.35, HBA 9, HBD 1, PSA 98.48, QED 0.79
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)Cc2ccccc2)cc1OC
InChIKey: IHQUDYZWTNDTEG-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 333.77, ALogP 3.32, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(O)c(O)c3)C(=N)N12
InChIKey: RQRNKANQNVONRU-NVMOYFHGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 415.45, ALogP 2.37, HBA 7, HBD 3, PSA 131.12, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1[N+](=O)[O-]
InChIKey: SVCBSPWTFVYCOI-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 440.51, ALogP 4.34, HBA 6, HBD 3, PSA 113.37, QED 0.31
Compound (SMILES): O=C(Nc1cccc2ccccc12)N1CCN(c2ncccn2)CC1
InChIKey: REZLJLLUNLJTNE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.39, ALogP 2.98, HBA 4, HBD 1, PSA 61.36, QED 0.78
Compound (SMILES): COCCCNC1=NN=C(c2cc(C)n(Cc3ccco3)c2C)CS1.Cl
InChIKey: GPXFPBYHEAXTFC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.48, ALogP 3.18, HBA 7, HBD 1, PSA 64.05, QED 0.77
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(-c3ccc(O)nn3)o2)cc(OC)c1OC
InChIKey: FTDTZIZVZVZBMV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.4, ALogP 2.27, HBA 9, HBD 2, PSA 133.01, QED 0.6
Compound (SMILES): COc1cccc(/C=C/c2nn(-c3ccc(Br)cc3)c3c(=O)ccccc23)c1
InChIKey: SPPDLXKZFWUPHR-NTEUORMPSA-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 433.31, ALogP 5.33, HBA 4, HBD 0, PSA 44.12, QED 0.44
Compound (SMILES): Clc1ccc(-c2noc(CN(Cc3ccccn3)CC3CCCO3)n2)cc1
InChIKey: QWYYCQRNCDZZPS-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 384.87, ALogP 3.97, HBA 6, HBD 0, PSA 64.28, QED 0.61
Compound (SMILES): CCCCn1c(-c2cccc(Br)c2)nc2cc3nc(O)c(C(C)C)nc3cc21
InChIKey: YYIRHAMRPDFANI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 439.36, ALogP 6.04, HBA 5, HBD 1, PSA 63.83, QED 0.41
Compound (SMILES): Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCCOC(C)C)CC(C)(C)CC3=O
InChIKey: SOENVLUHVQEESC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.55, ALogP 3.72, HBA 4, HBD 2, PSA 88.26, QED 0.69
Compound (SMILES): CCOC(=O)C1=C(COC(=O)Cc2ccc(OC)c(OC)c2)NC(=O)NC1C
InChIKey: LCBDEZFHWAXQBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.41, ALogP 1.31, HBA 7, HBD 2, PSA 112.19, QED 0.64
Compound (SMILES): COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3s2)c1OC
InChIKey: VMICWTBYGBKWJX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.65, ALogP 5.85, HBA 8, HBD 0, PSA 64.02, QED 0.3
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)CSC#N)C2
InChIKey: IXEVGHXRXDBAOB-GBIKHYSHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.37, ALogP 2.96, HBA 4, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: OBLVETBTEXMBBF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.75, ALogP 4.38, HBA 2, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): C#CCNC(=O)C1=C[C@H](C)[C@@H](CCCO)[C@H](OCC)O1
InChIKey: LBVFVAMICIVAMZ-YWPYICTPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 67.79, QED 0.68
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1nnc(NC(=O)c2cccs2)s1
InChIKey: AWISRXIETPJQLZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.48, ALogP 2.68, HBA 7, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)CSc2cc(C)c3ccccc3n2)c1
InChIKey: JEUPCPAEFKWYDP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.43, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): Nc1nnc(-c2ccccc2F)s1
InChIKey: COIYYVXYSKVNIO-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 195.22, ALogP 1.93, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2nnc(NC(=O)CC(C)C)s2)CC1
InChIKey: PVRDDWOAJSFCNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 2.34, HBA 7, HBD 1, PSA 95.5, QED 0.72
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: KKIYWOXDRGDPCJ-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 376.36, ALogP 2.85, HBA 6, HBD 0, PSA 73.39, QED 0.66