lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1
InChIKey: FMQMWWPLMSZSDC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.54, ALogP 5.69, HBA 3, HBD 2, PSA 69.22, QED 0.41
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: RLKFXTJUMKATTG-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.36, ALogP 3.42, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(Cl)c3)oc2C)c1
InChIKey: PEKIDMKUGSNHLX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.98, ALogP 3.59, HBA 7, HBD 1, PSA 107.73, QED 0.46
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C21CCN(C(=O)OCc2ccccc2)CC1
InChIKey: KNLFQLBEEUTCLJ-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 421.5, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nccn2C)c(C)c1
InChIKey: JDMFRLWZLSJWGF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.4, ALogP 3.08, HBA 4, HBD 1, PSA 46.92, QED 0.88
Compound (SMILES): COc1ccc(OCCSc2nc3ccccc3n2CC(=O)O)cc1
InChIKey: WXBXRUIUUGDDCH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.42, ALogP 3.3, HBA 6, HBD 1, PSA 73.58, QED 0.49
Compound (SMILES): CCC(C)N(CCNC(=O)c1ccc2c(c1)NC(=O)c1ccccc1S2)C1CCCCC1
InChIKey: QYJVOLSFWOOVIO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 451.64, ALogP 5.57, HBA 4, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
InChIKey: ZVMAMXBAYDOUHS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 406.95, ALogP 4.76, HBA 3, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(CCOc1ccc(F)cc1)Nc1nccs1
InChIKey: QMZRWTIZCROREY-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 266.3, ALogP 2.69, HBA 4, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cl.c1ccc(CN(Cc2ncc[nH]2)c2ccccc2)cc1
InChIKey: FEGZBVFKDOUDFN-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 263.34, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCc2ccc(C(=O)O)o2)cc1
InChIKey: GVVLHKRUHHNBIB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 336.39, ALogP 4.88, HBA 3, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)C(F)(F)F)SC2)cc1
InChIKey: YAWKVLMARDJGDW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.29, ALogP 2.48, HBA 4, HBD 1, PSA 53.82, QED 0.87
Compound (SMILES): S=C(NCCc1ccccc1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: IVCSXALRADBYJY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.4, ALogP 4.23, HBA 2, HBD 1, PSA 18.51, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1
InChIKey: FNMMLVKRAYTFQD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.56, ALogP 4.07, HBA 6, HBD 1, PSA 97.3, QED 0.55
Compound (SMILES): COc1ccc(OCCNc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: QZMYYCZPWYEOFP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.75, ALogP 3.75, HBA 5, HBD 1, PSA 73.63, QED 0.48
Compound (SMILES): CCCN1[C@H](C(=O)OC)C[C@@H]2CC[C@@H](O)C[C@@H]21
InChIKey: JFTCGPFMAZOKGM-USZNOCQGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.33, ALogP 1.17, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)c1ccc(Cl)c(S(=O)(=O)N3CCCCC3)c1)CC2
InChIKey: XUNAONIEBIOQKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 493.03, ALogP 4.29, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): Cc1cc(Sc2nc(NC(C)(C)C)nc(N3CCOCC3)n2)nc(Cl)n1
InChIKey: PWSRHFAHSDFDRR-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 395.92, ALogP 2.82, HBA 9, HBD 1, PSA 88.95, QED 0.62
Compound (SMILES): CC(C)CC1=NN(C(=O)c2cccnc2)C(O)(C(F)(F)F)C1
InChIKey: LVULEVTURKCEMW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.3, ALogP 2.58, HBA 4, HBD 1, PSA 65.79, QED 0.93
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: XWPQYCUHAIUILP-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 401.49, ALogP 0.84, HBA 5, HBD 2, PSA 109.57, QED 0.64
Compound (SMILES): CC(C)n1c(=N)c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21
InChIKey: QQVTYOKFUOKOEU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.44, ALogP 2.64, HBA 6, HBD 2, PSA 92.25, QED 0.53
Compound (SMILES): O=C1C=C(Nc2ccc(Cl)cc2)CC(c2ccco2)C1
InChIKey: DIEZPUQWGLSRSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 287.75, ALogP 4.38, HBA 3, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)C1CCCN1C(=O)Nc1ccccc1F
InChIKey: VTPZMPCYPGBNNZ-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 371.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.87
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2=C(C(=O)OC)SCC2)cc1
InChIKey: PVDVBSIYTXVQEZ-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 398.51, ALogP 1.97, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CCCCCc1ccc(-c2cn(Cc3cccc(OC)c3)nn2)cc1
InChIKey: RQIKUZKJPUZMTN-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 335.45, ALogP 4.73, HBA 4, HBD 0, PSA 39.94, QED 0.56
Compound (SMILES): COc1cc(Nc2nc(SCC(=O)c3ccc(Cl)c(Cl)c3)nc3ccccc23)cc(OC)c1
InChIKey: SYUWFTVISUTVJK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 500.41, ALogP 6.67, HBA 7, HBD 1, PSA 73.34, QED 0.16
Compound (SMILES): CC1CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)c2ccccc2)CC(C)O1
InChIKey: SSOMQUBUEDPIBI-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 425.49, ALogP 0.93, HBA 9, HBD 0, PSA 91.36, QED 0.56
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: NWOADXGWGHKNKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.47, ALogP 3.41, HBA 6, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): Cc1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(Cl)cc3)o2)c(=O)n(-c2ccccc2)n1C
InChIKey: SRAFPBCBBXARPY-NBVRZTHBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 458.91, ALogP 4.94, HBA 6, HBD 1, PSA 92.96, QED 0.34
Compound (SMILES): O=C1C(C23CC4CC(CC(C4)C2)C3)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: KJUJZBCNDZBMFW-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.5, ALogP 4.81, HBA 2, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(C(F)(F)F)cc4)C4(c5ccccc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: ZTMNNQKTIOUXNE-SVUQCBNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 577.61, ALogP 9.41, HBA 1, HBD 0, PSA 3.24, QED 0.21
Compound (SMILES): Oc1c2c(nc3ccc(Br)cc13)CCCC2
InChIKey: CYNGWEJDWSSTDH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.15, ALogP 3.58, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): O=C1CSC(c2cccc([N+](=O)[O-])c2)N1Cc1ccccc1
InChIKey: SKRWQTIWMXUKBU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 3.37, HBA 4, HBD 0, PSA 63.45, QED 0.64
Compound (SMILES): Cc1ccc2oc(-c3ccc(NC(=O)c4ccncc4)cc3O)nc2c1
InChIKey: AIMVWQIQRKZCQT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.36, ALogP 4.16, HBA 5, HBD 2, PSA 88.25, QED 0.58
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)N(C)Cc3ccccc3N3CCCC3)ccc2c1
InChIKey: LUWRTWOCCASGHW-IBGZPJMESA-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 402.54, ALogP 5.21, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): CCOC(=O)C1C(=O)OC2(CCCC2)C1C(=O)OCC
InChIKey: AYZLVVNNSNFGQM-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 284.31, ALogP 1.21, HBA 6, HBD 0, PSA 78.9, QED 0.44
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc(Br)s3)sc2c1
InChIKey: VCIHKKWXEAQFFO-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 369.27, ALogP 4.38, HBA 5, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C#CC(C)(C)O)cc2)cc1
InChIKey: ATSHENMGYRADBG-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 3.46, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)N=Nc2c(O)n(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1C
InChIKey: KGDCSUAXCAVFRV-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 487.61, ALogP 4, HBA 7, HBD 2, PSA 108.52, QED 0.43
Compound (SMILES): Cc1nc2cc(N=NN(C)C)ccc2[nH]1
InChIKey: VADKDILSAFKYEB-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 203.25, ALogP 2.43, HBA 3, HBD 1, PSA 56.64, QED 0.6
Compound (SMILES): Sc1nnc(-c2ccccc2)c2ccccc12
InChIKey: BVCRPTIUWPVUQA-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 238.32, ALogP 3.59, HBA 3, HBD 1, PSA 25.78, QED 0.66
Compound (SMILES): N#Cc1c2c(c(-n3cnc4ccccc43)n3c1nc1ccccc13)CCC2
InChIKey: ZHPSMXOHXVQZRM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.4, ALogP 4.19, HBA 5, HBD 0, PSA 58.91, QED 0.46
Compound (SMILES): CCC(=O)Nc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1OC
InChIKey: MFOXHRJJDNKHBJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.96, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): Cc1cc(C=O)c(C)n1C(C)C
InChIKey: UNLWGQOETWJJKI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 165.24, ALogP 2.5, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)CC(C)C
InChIKey: KXJDMTRSTXRFKQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 4.18, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C2CCCCC2=O)cc1
InChIKey: SYMNQDJTFGCPSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 232.28, ALogP 2.64, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)Nc1nccs1
InChIKey: RIZSJMAJCDKJAC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 219.27, ALogP 2.79, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)Cc1cccs1
InChIKey: GWIRYOOQAMFEDV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.38, ALogP 2.73, HBA 6, HBD 1, PSA 73.86, QED 0.82
Compound (SMILES): O=C(CN1CCC(n2nnc3cc(F)ccc32)CC1)Nc1ccccc1N1CCOCC1
InChIKey: MBGUTPDVXPCUFZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.51, ALogP 2.68, HBA 7, HBD 1, PSA 75.52, QED 0.66
Compound (SMILES): COc1cc2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(C)c(=O)c2cc1OC
InChIKey: DUDHMIAOYQLMQJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 441.92, ALogP 3.17, HBA 6, HBD 0, PSA 64.01, QED 0.62
Compound (SMILES): COc1ccc(-n2c(C)nnc2O)cc1OC
InChIKey: INVSRAALTRUHNT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 235.24, ALogP 1.3, HBA 6, HBD 1, PSA 69.4, QED 0.87
Compound (SMILES): Cc1ccc(NCCC(=O)c2cccs2)cc1
InChIKey: XDAZTCVUXATESM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.35, ALogP 3.74, HBA 3, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COC(=O)c1sc2[nH]c(=S)n(N)c(=O)c2c1C
InChIKey: LQDZRRXZSYCHKY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 0.93, HBA 7, HBD 2, PSA 90.11, QED 0.46
Compound (SMILES): Cc1cccc(Oc2ncnc(N)c2[N+](=O)[O-])c1
InChIKey: GGPMICYEIDJINC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.23, ALogP 2.07, HBA 6, HBD 1, PSA 104.17, QED 0.66
Compound (SMILES): O=S(=O)(c1ccc(Br)s1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HCGSUVSKUTYGCP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.32, ALogP 4.04, HBA 4, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1
InChIKey: LIKFEOSVWIXPMP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.51, ALogP 2.94, HBA 8, HBD 0, PSA 82.37, QED 0.45
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NCc3cc(-c4nn(C)c(=O)c5ccccc45)ccc3C)c(=O)c3ccccc23)cc1
InChIKey: LZTNMOJSEQRIOW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 555.64, ALogP 4.91, HBA 7, HBD 1, PSA 98.88, QED 0.31
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CN2C(=O)c3cccc4cccc(c34)C2=O)nc1C
InChIKey: SBOHWOGOWLBEDG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.45, ALogP 3.02, HBA 7, HBD 1, PSA 105.67, QED 0.5
Compound (SMILES): CCN(C(=O)c1cc2cccc(OC)c2oc1=O)c1ccccc1
InChIKey: RAEFFUAWHDCLRC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.35, ALogP 3.47, HBA 4, HBD 0, PSA 59.75, QED 0.69
Compound (SMILES): N=C(NOC(=O)c1ccco1)c1cccc(Br)c1
InChIKey: BYNZYHUTKKIKCX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.12, ALogP 2.73, HBA 4, HBD 2, PSA 75.32, QED 0.51
Compound (SMILES): CC1Cc2nc(SCC(=O)Nc3nccs3)n(Cc3ccccc3)c(=O)c2S1
InChIKey: UPMFMBBCPMTYIF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 430.58, ALogP 3.52, HBA 8, HBD 1, PSA 76.88, QED 0.48
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2(C)C(=O)O)sc2c1CCCC2
InChIKey: MYCPMISCHRNPFC-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 403.5, ALogP 3.66, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): COc1cccc2sc(N)nc12
InChIKey: YEBCRAVYUWNFQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 180.23, ALogP 1.89, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): Nc1cc2c3c(cccc3c1)C(=O)N(CCN1CCCC1)C2=O
InChIKey: TXYIFVDECCPRPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 2.11, HBA 4, HBD 1, PSA 66.64, QED 0.7
Compound (SMILES): CC(C)c1ccc(OCc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: GBCUMXYFUFSAKT-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 313.4, ALogP 4.22, HBA 3, HBD 0, PSA 42.68, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3ccccc3[N+](=O)[O-])CC2)c1C
InChIKey: DHBQTCKLMNDSPK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.44, ALogP 2.97, HBA 5, HBD 1, PSA 78.72, QED 0.65
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: XGLHJYBFSVMWOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.41, ALogP 4.64, HBA 3, HBD 2, PSA 67.01, QED 0.55
Compound (SMILES): Cc1nc2cc(NC(=O)Nc3nccs3)ccc2n1C
InChIKey: BRGNOTGHACBGHM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.35, ALogP 2.98, HBA 5, HBD 2, PSA 71.84, QED 0.76
Compound (SMILES): O=C(NCCc1csc(-c2cccc(F)c2)n1)c1ccco1
InChIKey: WNFUZTAHZCPVSK-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 3.51, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): O=C(Cn1cnc2sc(-c3ccccc3)cc2c1=O)NCCc1ccccc1
InChIKey: DVUHJBAEFXGUCX-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 389.48, ALogP 3.48, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): O=C(NCCOc1cccc(Cl)c1Cl)c1cc(-n2cnnc2)ccc1Cl
InChIKey: UCLUKFNXDMJUHT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 411.68, ALogP 4.04, HBA 5, HBD 1, PSA 69.04, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)CC1
InChIKey: RMWHYSKNRURCFY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 476.95, ALogP 2.57, HBA 9, HBD 1, PSA 113.68, QED 0.44
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1cccc(N)c1
InChIKey: YTDFAVNBAISVRJ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.52, ALogP 4.61, HBA 6, HBD 1, PSA 73.8, QED 0.26
Compound (SMILES): CCSc1nnc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)s1
InChIKey: PTRYPDPVTDWPJX-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 33630 nM (pChEMBL 4.46999979019165)
Descriptors: MW 349.44, ALogP 2.76, HBA 7, HBD 1, PSA 81.18, QED 0.52
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CN1CCOCC1)OCO2
InChIKey: GMCKNDRBZFCSBB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 306.32, ALogP 0.89, HBA 6, HBD 1, PSA 77.1, QED 0.83
Compound (SMILES): COc1ccc(N(C)C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)c(OC)c1
InChIKey: CRUWFZAHINFSBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.47, ALogP 5.06, HBA 5, HBD 0, PSA 68.98, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: BDHZYBOREOCHBU-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 314.82, ALogP 3.61, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCCc2ccccc2)c(C)o1
InChIKey: QBOLWLDGRPZLLW-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.51, ALogP 3.23, HBA 5, HBD 1, PSA 89.27, QED 0.61
Compound (SMILES): O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2
InChIKey: PCZHTJNPPCHGQF-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 315.37, ALogP 2.21, HBA 5, HBD 1, PSA 62.91, QED 0.86
Compound (SMILES): Cc1cc(C)c2c(=O)[nH]n(C(C)C)c2n1
InChIKey: QOYUOAZWTCZDTG-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 205.26, ALogP 1.92, HBA 3, HBD 1, PSA 50.68, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCCC2)C(=O)N1c1ccc(F)cc1
InChIKey: KYTDISRIKITCAZ-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 294.71, ALogP 2.25, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccc(NC(S)=Nc2ncccc2C)cc1OC
InChIKey: HUKLLOJEKXXSPA-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 303.39, ALogP 3.44, HBA 4, HBD 2, PSA 55.74, QED 0.52
Compound (SMILES): NC(=NOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1
InChIKey: QJAGWMIVTRIBFO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.69, ALogP 2.12, HBA 6, HBD 1, PSA 120.71, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1
InChIKey: GNTAKZPQQPGERR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.52, ALogP 3.11, HBA 6, HBD 1, PSA 94.47, QED 0.43
Compound (SMILES): CC(C)(C)C1CCc2c(sc3nc(SCC(=O)O)nc(N)c23)C1
InChIKey: PQDXZFSCGCGOFN-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 351.5, ALogP 3.6, HBA 6, HBD 2, PSA 89.1, QED 0.65
Compound (SMILES): O=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1
InChIKey: NTRLJBLVGKHGKX-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 284.27, ALogP 2.58, HBA 5, HBD 1, PSA 85.33, QED 0.73
Compound (SMILES): COc1ccc(-n2c(S)nnc2-c2cccc(C)c2[N+](=O)[O-])cc1
InChIKey: LVRGSACCABYUQI-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 342.38, ALogP 3.45, HBA 7, HBD 1, PSA 83.08, QED 0.45
Compound (SMILES): CCOC(=O)COn1c(-n2nc(C)cc2C)nc2ccccc2c1=O
InChIKey: GWIHITFHFPTGTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.36, ALogP 1.19, HBA 8, HBD 0, PSA 88.24, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccccc1Cl
InChIKey: GAIZEDOIOFGPTR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.81, ALogP 5.73, HBA 2, HBD 3, PSA 53.16, QED 0.57
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNS(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: ZUWAEIDOUAIJOW-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.47, ALogP 2.79, HBA 6, HBD 2, PSA 97.75, QED 0.63
Compound (SMILES): CC(=O)O[C@H]1C2=CO[C@H](C)[C@H]3C4C5=C([C@@H](O[C@H]4C)[C@@]23C(=O)[C@H]2O[C@@H]21)[C@H](O)[C@H]1O[C@@H]1C5=O
InChIKey: SHVMMGMMXHCMLD-YUTZPVNOSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 430.41, ALogP -0.4, HBA 9, HBD 1, PSA 124.19, QED 0.44