lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2ccc(-n3ccnc3)cc2)cc1
InChIKey: FFRBVGATVOCVAZ-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 220.28, ALogP 3.54, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)c1cccs1
InChIKey: CPGMTCLKGKOSER-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.36, ALogP 4.79, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1ccc(C2=NCN(c3ccc(C)cc3)C(S)=N2)cc1
InChIKey: LRCGMNONHUFSSM-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 311.41, ALogP 3.51, HBA 4, HBD 1, PSA 37.19, QED 0.88
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)CC1
InChIKey: PHBKKLHWIBVUKW-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 490.54, ALogP 3.34, HBA 7, HBD 0, PSA 86.43, QED 0.39
Compound (SMILES): N#CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2s1
InChIKey: MOCBARMWFPZUEP-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 323.4, ALogP 1.38, HBA 6, HBD 0, PSA 83.29, QED 0.85
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CCN(Cc2ccccc2)C2CCN(C3CCCC3)CC2)cc1
InChIKey: PSHJNSAKUSUOQO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.56, ALogP 5.14, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cc(C=O)c2c(c1)C=CC1(Oc3ccccc3C(=O)N1C)O2
InChIKey: FKDBVORLBRZYEB-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 321.33, ALogP 3.03, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2ccc3snnc3c2)c(C)c1
InChIKey: ZRFBKQIWUFLAPF-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 312.4, ALogP 4.26, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): Nc1n[nH]c(SCC(=O)c2ccc(Oc3ccccc3)cc2)n1
InChIKey: VBLKMOISKWIWNN-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 326.38, ALogP 3.15, HBA 6, HBD 2, PSA 93.89, QED 0.53
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2F)cc1
InChIKey: CTOFYWHKEDPYML-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 308.36, ALogP 4.49, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCCCCC3)n2CCSc2nc3ccccc3o2)n(C)c1=O
InChIKey: VPYXFBKVULDVRU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.56, ALogP 2.75, HBA 10, HBD 0, PSA 91.09, QED 0.43
Compound (SMILES): Oc1ccc(-c2nccc(-c3ccc(Cl)cc3Cl)n2)cc1
InChIKey: FJKGHFSIYGQJCT-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 317.18, ALogP 4.82, HBA 3, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)N1CCCC1
InChIKey: SNEYTSWBFMUBNL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 273.38, ALogP 1.53, HBA 4, HBD 0, PSA 54.45, QED 0.84
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CN1C(=O)C(c2ccccc2)Oc2cccnc21
InChIKey: HEDQMPXPLKYWBV-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  31600 nM (pChEMBL 4.5)
Descriptors: MW 482.33, ALogP 3.64, HBA 5, HBD 1, PSA 80.76, QED 0.58
Compound (SMILES): CC1CCN(C(c2cc3cc4c(cc3nc2O)OCO4)c2nnnn2CC2CCCO2)CC1
InChIKey: QLIAYYPNQCCFJM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.52, ALogP 2.66, HBA 10, HBD 1, PSA 107.65, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1-n1cnnn1
InChIKey: ZIOONMSONDTPHM-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 483.47, ALogP 2.36, HBA 8, HBD 1, PSA 110.44, QED 0.59
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])Nc1cccc(Cl)c1
InChIKey: VYRRQHPFXXXZJD-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 306.71, ALogP 3.4, HBA 4, HBD 3, PSA 96.3, QED 0.6
Compound (SMILES): Nc1c(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCC2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: NYWMABPAQTXYCQ-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.38, ALogP 4.46, HBA 5, HBD 3, PSA 113.22, QED 0.49
Compound (SMILES): O=C(NCc1nc(-c2ccc(C(F)(F)F)cc2)no1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: UAOHDTLYWWAFPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.31, ALogP 4.98, HBA 5, HBD 2, PSA 89.28, QED 0.54
Compound (SMILES): Cc1cc(OCC(=O)O)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: UOCZEAJIBFMNTF-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 288.3, ALogP 2.44, HBA 4, HBD 1, PSA 76.74, QED 0.88
Compound (SMILES): Cc1nc(N2CCOCC2)nc(N2CCN(c3ccccc3)CC2)c1[N+](=O)[O-]
InChIKey: ROKPHPJTTNWJFD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 384.44, ALogP 1.86, HBA 8, HBD 0, PSA 87.87, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccc(C(=O)NC4CC4)cc3)n2)cc1OC
InChIKey: LMOASOOHQGPRTQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.48, ALogP 2.46, HBA 7, HBD 2, PSA 111.55, QED 0.55
Compound (SMILES): C=CCn1c(SCC(=O)O)nc2sc(CC)cc2c1=O
InChIKey: JCFQCYKGYJKHQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.4, ALogP 2.38, HBA 6, HBD 1, PSA 72.19, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)CSc2ncnc3c2cnn3CCc2ccccc2)cc1
InChIKey: CXKWOPLWAVNNRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.51, ALogP 3.81, HBA 7, HBD 1, PSA 81.93, QED 0.35
Compound (SMILES): O=C(COC(=O)CCNS(=O)(=O)c1cccc(C(F)(F)F)c1)NC(=O)NC1CCCCC1
InChIKey: QDAGNACZDQHHNK-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 479.48, ALogP 2.08, HBA 6, HBD 3, PSA 130.67, QED 0.49
Compound (SMILES): CCc1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)nc(O)nc2O)cc1
InChIKey: FIAGROQXCJBWJP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays: 2613, 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2578, 2595, 2577, 2590, 2101 ]
Measurement: Potency = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.52, ALogP 2.6, HBA 8, HBD 3, PSA 141.95, QED 0.45
Compound (SMILES): CSCCC(NC(=O)c1ccc(=O)n(C)n1)c1nc2ccccc2[nH]1
InChIKey: VIHIBHMLHUIUBR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.44, ALogP 1.88, HBA 6, HBD 2, PSA 92.67, QED 0.7
Compound (SMILES): CC1(C)Cc2c(C#N)c(NCCO)nc(-c3ccco3)c2CO1
InChIKey: DCYQNEWXJCGFSI-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 313.36, ALogP 2.47, HBA 6, HBD 2, PSA 91.31, QED 0.9
Compound (SMILES): COc1ccc(NC(=S)N(CCN2CCOCC2)C2CCN(C(C)=O)CC2)cc1Cl
InChIKey: HBBLCMGDKJSCMF-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 455.02, ALogP 2.69, HBA 5, HBD 1, PSA 57.28, QED 0.66
Compound (SMILES): Cc1noc(C)c1C(=O)NCc1cccs1
InChIKey: KUEBNGLBQPKJQK-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 236.3, ALogP 2.28, HBA 4, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): CCOC(=O)CCP(=O)(O)C(O)c1ccc(OC)cc1
InChIKey: UBLKNYQHNUDMSJ-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 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 302.26, ALogP 1.91, HBA 5, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: WFRSGRDLLPZPQH-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 430.51, ALogP 3, HBA 6, HBD 0, PSA 59.71, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCC(C(N)=O)CC3)o2)cc1
InChIKey: INAZFMBXOUKMOG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.46, ALogP 1.6, HBA 6, HBD 1, PSA 119.91, QED 0.78
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N2CC=C(c3c(C)n(CC(=O)N4CCCC4)c4ccccc34)CC2)c1
InChIKey: SUOIMQSZTOHBRW-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 523.66, ALogP 4.07, HBA 6, HBD 0, PSA 81.08, QED 0.47
Compound (SMILES): CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1
InChIKey: JFNKIJKRXKPQCC-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in human HEK293 cells assessed as inhibition of ATP-induced calcium influx by Fluo2-AM staining based inverted fluorescence microscopic method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 413.11, ALogP 5.37, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=CO[C@@H]1O2
InChIKey: UTSVPXMQSFGQTM-MDNBJBEASA-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 324.29, ALogP 3.01, HBA 6, HBD 1, PSA 78.13, QED 0.69
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1ccc(Cl)cc1.Cl
InChIKey: MEJNWAWINHVLMG-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 390.91, ALogP 3.35, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): CC(=C/c1ccccc1)/C=C1/SC(N2CCOCC2)=NC1=O
InChIKey: OXILYMAORVXQHT-OWTZWGKBSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.41, ALogP 2.94, HBA 4, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): N#Cc1c(S)nc2c(c1-c1ccco1)CCCC2
InChIKey: MTTDRMWFWJDYJL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.33, ALogP 3.38, HBA 4, HBD 1, PSA 49.82, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1OC
InChIKey: NIWPGRIRBQXFLJ-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 458.48, ALogP 4.5, HBA 6, HBD 0, PSA 50.72, QED 0.54
Compound (SMILES): Cc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1
InChIKey: FTPGMVIQTDKXJH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 429.52, ALogP 3.17, HBA 6, HBD 1, PSA 81.81, QED 0.51
Compound (SMILES): CCN(CC)CCCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: CJUMSMMWZFHYSW-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.45, ALogP 3.77, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1
InChIKey: OOONRJPGQZXAQI-AQTBWJFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.49, ALogP 5.26, HBA 4, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): CN(C(=O)c1cccc(C#N)c1)c1nnc(-c2cnccn2)s1
InChIKey: FPPTYVDLYIBKCI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.35, ALogP 2.14, HBA 7, HBD 0, PSA 95.66, QED 0.73
Compound (SMILES): Cc1c(C2Nc3ccccc3C(=O)N2O)cnn1C
InChIKey: KMTNEQUFQXKRIF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 1.68, HBA 5, HBD 2, PSA 70.39, QED 0.76
Compound (SMILES): COc1cccc(-c2noc(-c3cc(C(C)C)n[nH]3)n2)c1OC
InChIKey: HLZHXQVZGHUYGT-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.35, ALogP 3.27, HBA 6, HBD 1, PSA 86.06, QED 0.78
Compound (SMILES): COC(=O)/C=C1\SC(NC(=O)c2ccc(C)cc2)=NC1=O
InChIKey: BBHQYYGYUMKDSG-YFHOEESVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 304.33, ALogP 1.41, HBA 5, HBD 1, PSA 84.83, QED 0.66
Compound (SMILES): COc1ccc(Cc2nnc(SCc3c(C)noc3C)n2C2CCCCC2)cc1OC
InChIKey: DXLOLUDIUHDSBO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 442.59, ALogP 5.29, HBA 8, HBD 0, PSA 75.2, QED 0.44
Compound (SMILES): Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3)sc2n1
InChIKey: VMIYMJWDERPYJY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.55, ALogP 4.42, HBA 7, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(OC)nc21
InChIKey: ARRHWHKGAYLLCE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.31, ALogP 1.79, HBA 7, HBD 0, PSA 79.13, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(Nc2cccc(Cl)c2)c2ccccc2)cc1
InChIKey: FQWOJNQDLFSGPY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 400.93, ALogP 4.78, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cnc(N4CCOCC4)c4ccccc34)CC2)cc1
InChIKey: AAIINWFCEIFHHA-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 432.52, ALogP 3.04, HBA 6, HBD 0, PSA 58.14, QED 0.63
Compound (SMILES): O=C(Nn1c(C2CCC2)nc2ccccc2c1=O)c1cccs1
InChIKey: YPDVQWVQTVSTQS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 325.39, ALogP 3.11, HBA 5, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): Cc1sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)O)cc3)nc(O)c2c1C
InChIKey: QLZSZBOHHYZOSP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.62, ALogP 2.89, HBA 9, HBD 4, PSA 158.58, QED 0.18
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1N1CCCCC1
InChIKey: IXBPTCXEKAISIA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.42, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc([N+](=O)[O-])ccc3C)no2)cc1F
InChIKey: ANGVOXMYXUHDFN-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 355.33, ALogP 4.26, HBA 5, HBD 1, PSA 98.27, QED 0.56
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: VBMWIYLJGRCRAC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.3, ALogP 0.85, HBA 8, HBD 1, PSA 115.84, QED 0.49
Compound (SMILES): CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1C
InChIKey: VZLAHWIKLKAQFU-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 351.45, ALogP 3.72, HBA 4, HBD 1, PSA 56.15, QED 0.63
Compound (SMILES): Sc1nnc(-c2cccnc2)n1-c1ccc2c(c1)OCCO2
InChIKey: XEZPAIUNLOFZKM-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 312.35, ALogP 2.39, HBA 7, HBD 1, PSA 62.06, QED 0.74
Compound (SMILES): COc1cccc(C(C(=O)Nc2ccc(F)cc2)N(C(=O)Cn2nnc3ccccc32)C2CC2)c1
InChIKey: ILEVGKHONQXHOB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 473.51, ALogP 3.95, HBA 6, HBD 1, PSA 89.35, QED 0.42
Compound (SMILES): COc1ccccc1C1CCN(C(S)=Nc2ccc(Br)cc2)CC1
InChIKey: RJYFVJPEXKPGNZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.36, ALogP 5.25, HBA 2, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): CCc1ccccc1OCC(=O)NC1CCCC1
InChIKey: WEWDAMOVUHBTQZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 247.34, ALogP 2.69, HBA 2, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): O=P(O)(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIKey: VCDTZELUHOABQI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 312.05, ALogP 1.65, HBA 2, HBD 3, PSA 77.76, QED 0.53
Compound (SMILES): Cc1sc2nc(SCC(=O)N3CCOCC3)nc(O)c2c1C
InChIKey: UEOWPADQYCKGFD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.44, ALogP 1.96, HBA 7, HBD 1, PSA 75.55, QED 0.68
Compound (SMILES): COCCCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: HMANJSANAYAXKD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.53, ALogP 2.38, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): CCc1c(C(=O)NN=C(S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)csc1C
InChIKey: ZTEXLFKMBLKACY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.61, ALogP 3.25, HBA 7, HBD 4, PSA 125.44, QED 0.18
Compound (SMILES): Cc1occc(=O)c1OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FQVUFLCKHQXQCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 314.12, ALogP 3.87, HBA 4, HBD 1, PSA 68.54, QED 0.91
Compound (SMILES): Fc1cc(F)c2nc(Nc3nc4cc5c(cc4s3)OCO5)sc2c1
InChIKey: GBNNWGRVDWOCIL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.37, ALogP 4.66, HBA 7, HBD 1, PSA 56.27, QED 0.56
Compound (SMILES): CC(C)OC(=O)/C(=C\c1ccc2c(c1)c1ccccc1n2C)NC(=O)c1ccccc1
InChIKey: SDLQWKGKPVLOJF-CJLVFECKSA-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 412.49, ALogP 5.05, HBA 4, HBD 1, PSA 60.33, QED 0.37
Compound (SMILES): CCOCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: FROSGWYWCKPZKI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.97, ALogP 1.45, HBA 9, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): CN(C)c1nc(N)nc(CSc2nc3cc(Cl)ccc3o2)n1
InChIKey: CHMSYJVOAKTWCI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.81, ALogP 2.61, HBA 8, HBD 1, PSA 93.96, QED 0.73
Compound (SMILES): COc1ccc(NC(S)=Nc2cccc3ccccc23)cc1OC
InChIKey: GZFWWWWXGSGYFQ-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 338.43, ALogP 4.89, HBA 3, HBD 2, PSA 42.85, QED 0.4
Compound (SMILES): O=C1N(Cc2ccccc2F)c2ccccc2C12OCCCO2
InChIKey: WWTPFRGNPFUWKY-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 313.33, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CCOC(=O)CCc1c(C)nc(SCCCn2c(O)nc3ccccc32)c(C#N)c1C
InChIKey: XKXCNUASGNCQLT-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 438.55, ALogP 4.3, HBA 8, HBD 1, PSA 101.03, QED 0.3
Compound (SMILES): CN(C)CCNc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)SC3
InChIKey: MSUHRVPCQMHEDS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 458.66, ALogP 3.62, HBA 9, HBD 1, PSA 66.41, QED 0.62
Compound (SMILES): Cc1ccc2nc(Cn3cc(C(F)(F)F)cc(Cl)c3=O)cc(=O)n2c1
InChIKey: DZRKOLXRQVIUFI-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 369.73, ALogP 2.89, HBA 5, HBD 0, PSA 56.37, QED 0.7
Compound (SMILES): Fc1ccc(NC(S)=NCCN2CCOCC2)cc1
InChIKey: YGOMDDVFJHYRLZ-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 283.37, ALogP 1.86, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2CC2CCCO2)cc1
InChIKey: SLZSBHFOSHHXDR-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 405.48, ALogP 1.33, HBA 8, HBD 2, PSA 107.37, QED 0.53
Compound (SMILES): Cc1nc2ccccc2n(CC(=O)Nc2cc(Cl)cc(Cl)c2)c1=O
InChIKey: DQSYRUOYYDQQQK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 362.22, ALogP 3.65, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CNC(=O)Oc1ccc(-c2cn3cc(C)ccc3n2)cc1
InChIKey: SIVVYUDJEJUBJV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 281.32, ALogP 3.03, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)NC(C)c3cccs3)cc2)C1
InChIKey: AJIDFZFPYVVBKW-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.6, ALogP 3.21, HBA 5, HBD 1, PSA 83.55, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: PSCGJBUUFBSHGO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.41, ALogP 3.37, HBA 5, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: XZOMPPORYSDREN-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 421.53, ALogP 3.51, HBA 7, HBD 1, PSA 77.88, QED 0.44
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NCC2CCCCC2)c1
InChIKey: TWGNLGHDJVAEHQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.4, ALogP 2.75, HBA 3, HBD 1, PSA 63.24, QED 0.85
Compound (SMILES): O=C(Nc1nc(-c2ccccc2Cl)cs1)c1cccnc1
InChIKey: BSEPVYLWWGAWBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: PIYYKROMSGSQCG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 531.63, ALogP 2.23, HBA 7, HBD 2, PSA 131.11, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NN2C(=O)C3C(c4ccccc4)C=CC(c4ccccc4)C3C2=O)cc1
InChIKey: GZCHQBUGYHLBKE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.51, ALogP 4.08, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCC(C)CC3)cc2c1
InChIKey: SLLDYEGVVSGPNE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.58, ALogP 4.14, HBA 9, HBD 1, PSA 98.42, QED 0.45
Compound (SMILES): COc1ccccc1CNC(=O)C(C)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: WLHZYXWRJDLHCU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.32, ALogP 2.44, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): N=C(N)SCc1ccc(Cl)c2ccccc12.O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: LCAYIZOENCAEGI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 493.2